diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..a6a1a509831f0c4ae8b50f0eec73faab3292c574 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/diag_compare.py @@ -0,0 +1,76 @@ +#!/usr/bin/env python3 +"""Dense diagonalize H(k) and S(k) at NSCF k-points, compare to QE nscf.out. + +Argv: nscf.out path. +""" +from __future__ import annotations +import os, sys, re +from pathlib import Path +for n in ("OMP_NUM_THREADS","MKL_NUM_THREADS","OPENBLAS_NUM_THREADS"): + os.environ.setdefault(n, "32") +import numpy as np +from scipy.linalg import eigh +from HPRO.constants import hartree2ev +from HPRO.deephio import load_deeph_HS + + +def parse_nscf_kpts_and_bands(nscf_out_path: Path, nscf_in_path: Path): + # Extract K_POINTS crystal block from the .in file. + lines = nscf_in_path.read_text().splitlines() + kpts = [] + for i, ln in enumerate(lines): + if ln.strip().lower().startswith("k_points crystal"): + nk = int(lines[i+1].strip()) + for j in range(nk): + parts = lines[i+2+j].split() + kpts.append([float(parts[0]), float(parts[1]), float(parts[2])]) + break + # Parse band blocks from nscf.out. + txt = nscf_out_path.read_text() + blocks = [] + cur = [] + cap = False + for ln in txt.splitlines(): + s = ln.strip() + if "bands (ev):" in ln and ln.lstrip().startswith("k ="): + if cur: blocks.append(cur); cur = [] + cap = True; continue + if not cap: continue + if not s: + if cur: blocks.append(cur); cur = [] + cap = False; continue + if s.startswith(("highest occupied","Writing all","End of")): + if cur: blocks.append(cur); cur = [] + cap = False; continue + cur.extend(float(t) for t in s.split()) + if cur: blocks.append(cur) + return np.array(kpts, float), [np.array(b, float) for b in blocks] + + +def main() -> int: + nscf_out = Path(sys.argv[1]) + nscf_in = nscf_out.parent / "nscf.in" + kpts, qe_bands = parse_nscf_kpts_and_bands(nscf_out, nscf_in) + print(f"k-points: {len(kpts)}") + for k, b in zip(kpts, qe_bands): + print(f" k={k.tolist()} nbnd={len(b)} range=[{b.min():.3f},{b.max():.3f}] eV") + + H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True) + S = load_deeph_HS(".", "overlaps.h5", energy_unit=False) + for k, qe in zip(kpts, qe_bands): + hk = H.r2k(k).toarray() + sk = S.r2k(k).toarray() + w = np.sort(np.real(eigh(hk, sk, eigvals_only=True)) * hartree2ev) + n = min(len(w), len(qe)) + dif = w[:n] - qe[:n] + print(f"k={k.tolist()} ndim={len(w)} compare n={n}") + print(f" HPRO[:10]={w[:10].round(4).tolist()}") + print(f" QE [:10]={qe[:10].round(4).tolist()}") + print(f" MAE={np.mean(np.abs(dif)):.4f} eV MAX={np.max(np.abs(dif)):.4f} eV") + # gap probes: compare HPRO VBM avg (top 3 at Γ-like low band count) vs QE + # (caller-level ZPR computed offline by diff across structures) + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..7270c6abbc257af2c712871585e9093e0593e937 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/eig_report.txt @@ -0,0 +1,28 @@ +k-points: 2 +Traceback (most recent call last): + File "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/ZG/diag_compare.py", line 76, in + raise SystemExit(main()) + ^^^^^^ + File "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/ZG/diag_compare.py", line 58, in main + H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True) + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/HPRO/deephio.py", line 122, in load_deeph_HS + stru = Structure.from_deeph(folder) + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/HPRO/structure.py", line 97, in from_deeph + rprim = np.loadtxt(f'{deephsave}/lat.dat').T / bohr2ang + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/npyio.py", line 1373, in loadtxt + arr = _read(fname, dtype=dtype, comment=comment, delimiter=delimiter, + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/npyio.py", line 992, in _read + fh = np.lib._datasource.open(fname, 'rt', encoding=encoding) + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/_datasource.py", line 193, in open + return ds.open(path, mode, encoding=encoding, newline=newline) + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/_datasource.py", line 533, in open + raise FileNotFoundError(f"{path} not found.") +FileNotFoundError: ./lat.dat not found. +srun: error: nid001264: task 0: Exited with exit code 1 +srun: Terminating StepId=7040026.4 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..730aa498fb9415e32032a1b95165c5060c9a0240 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "ZG", + "frame_id": "sc3/ZG", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/ZG", + "supercell": "sc3" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..125aea15d75cbe4b1565ae8b7e15536f83a6e349 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/nscf.in @@ -0,0 +1,85 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'ZG-diam' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ +&electrons + diagonalization = 'david' + mixing_mode= 'plain' + mixing_beta = 0.70 + conv_thr = 1.0D-14 +/ +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf +K_POINTS crystal +2 +0.00000000 0.00000000 0.00000000 1 +0.00000000 1.08000000 1.08000000 1 +CELL_PARAMETERS {angstrom} + -5.32098375 0.00000000 5.32098375 + 0.00000000 5.32098375 5.32098375 + -5.32098375 5.32098375 0.00000000 +ATOMIC_POSITIONS {angstrom} + C -0.01395813 -0.02222209 -0.01142221 + C 0.93256644 0.89348833 0.92382238 + C -1.78970222 0.06819235 1.78635886 + C -0.85645101 0.89246644 2.62446616 + C -3.52114736 0.01322746 3.47143867 + C -2.64982092 0.90769630 4.48479508 + C -0.01402511 1.77808813 1.73578104 + C 0.95097411 2.64122209 2.62476265 + C -1.66901618 1.79720089 3.60936751 + C -0.84902458 2.64136733 4.47063076 + C -3.56003358 1.77399453 5.34890203 + C -2.64521787 2.64611260 6.22662773 + C -0.00754382 3.56546513 3.62380048 + C 0.92417455 4.45776075 4.47570186 + C -1.71059711 3.53150101 5.29735649 + C -0.96218035 4.48474316 6.26561930 + C -3.55688587 3.53034216 7.03612647 + C -2.69837677 4.41419096 8.00954391 + C -1.81605555 1.79652515 -0.01157120 + C -0.95527691 2.66245465 0.84312272 + C -3.55385630 1.74395771 1.83193256 + C -2.70216185 2.58371976 2.66933853 + C -5.34437724 1.65300447 3.56469758 + C -4.44641906 2.64263379 4.44485762 + C -1.82461750 3.52811702 1.79856894 + C -0.89846086 4.35499024 2.63867036 + C -3.53702136 3.60072881 3.54951889 + C -2.60090387 4.43533999 4.37603392 + C -5.36366684 3.53134600 5.30599520 + C -4.38362138 4.49488461 6.18594605 + C -1.76592471 5.28253599 3.52099686 + C -0.88037225 6.15032568 4.38692862 + C -3.59717099 5.35516885 5.32091277 + C -2.73192851 6.27507748 6.22632974 + C -5.30408912 5.32545562 7.08679760 + C -4.45916190 6.22489623 7.93699533 + C -3.54205182 3.55877615 0.03300769 + C -2.66358942 4.45227502 0.88452981 + C -5.35419963 3.53546368 1.70234368 + C -4.39765627 4.48298682 2.64103698 + C -7.14203641 3.53671133 3.53845713 + C -6.18300527 4.41348436 4.40720926 + C -3.51273214 5.27725344 1.77705419 + C -2.65953194 6.26293814 2.66292271 + C -5.25794578 5.37223105 3.52306247 + C -4.44348957 6.23763757 4.41669528 + C -7.14328029 5.26835587 5.28414484 + C -6.21420019 6.15325968 6.17377510 + C -3.52147545 7.14601488 3.57013590 + C -2.65135376 7.94760182 4.52660928 + C -5.27875468 7.11983915 5.37350579 + C -4.45178589 7.99203472 6.25804162 + C -7.07552138 7.11041332 7.11041859 + C -6.25699038 7.97652117 7.93709691 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..330504454976868f45608aa29c0d1d3430aff4d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'ZG-diam' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0df275117aee326c43a6a19d1286ceff7586dbf0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/ZG/scf.in @@ -0,0 +1,82 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'ZG-diam' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ +&electrons + diagonalization = 'david' + mixing_mode= 'plain' + mixing_beta = 0.70 + conv_thr = 1.0D-14 +/ +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf +K_POINTS automatic + 3 3 3 0 0 0 +CELL_PARAMETERS {angstrom} + -5.32098375 0.00000000 5.32098375 + 0.00000000 5.32098375 5.32098375 + -5.32098375 5.32098375 0.00000000 +ATOMIC_POSITIONS {angstrom} + C -0.01395813 -0.02222209 -0.01142221 + C 0.93256644 0.89348833 0.92382238 + C -1.78970222 0.06819235 1.78635886 + C -0.85645101 0.89246644 2.62446616 + C -3.52114736 0.01322746 3.47143867 + C -2.64982092 0.90769630 4.48479508 + C -0.01402511 1.77808813 1.73578104 + C 0.95097411 2.64122209 2.62476265 + C -1.66901618 1.79720089 3.60936751 + C -0.84902458 2.64136733 4.47063076 + C -3.56003358 1.77399453 5.34890203 + C -2.64521787 2.64611260 6.22662773 + C -0.00754382 3.56546513 3.62380048 + C 0.92417455 4.45776075 4.47570186 + C -1.71059711 3.53150101 5.29735649 + C -0.96218035 4.48474316 6.26561930 + C -3.55688587 3.53034216 7.03612647 + C -2.69837677 4.41419096 8.00954391 + C -1.81605555 1.79652515 -0.01157120 + C -0.95527691 2.66245465 0.84312272 + C -3.55385630 1.74395771 1.83193256 + C -2.70216185 2.58371976 2.66933853 + C -5.34437724 1.65300447 3.56469758 + C -4.44641906 2.64263379 4.44485762 + C -1.82461750 3.52811702 1.79856894 + C -0.89846086 4.35499024 2.63867036 + C -3.53702136 3.60072881 3.54951889 + C -2.60090387 4.43533999 4.37603392 + C -5.36366684 3.53134600 5.30599520 + C -4.38362138 4.49488461 6.18594605 + C -1.76592471 5.28253599 3.52099686 + C -0.88037225 6.15032568 4.38692862 + C -3.59717099 5.35516885 5.32091277 + C -2.73192851 6.27507748 6.22632974 + C -5.30408912 5.32545562 7.08679760 + C -4.45916190 6.22489623 7.93699533 + C -3.54205182 3.55877615 0.03300769 + C -2.66358942 4.45227502 0.88452981 + C -5.35419963 3.53546368 1.70234368 + C -4.39765627 4.48298682 2.64103698 + C -7.14203641 3.53671133 3.53845713 + C -6.18300527 4.41348436 4.40720926 + C -3.51273214 5.27725344 1.77705419 + C -2.65953194 6.26293814 2.66292271 + C -5.25794578 5.37223105 3.52306247 + C -4.44348957 6.23763757 4.41669528 + C -7.14328029 5.26835587 5.28414484 + C -6.21420019 6.15325968 6.17377510 + C -3.52147545 7.14601488 3.57013590 + C -2.65135376 7.94760182 4.52660928 + C -5.27875468 7.11983915 5.37350579 + C -4.45178589 7.99203472 6.25804162 + C -7.07552138 7.11041332 7.11041859 + C -6.25699038 7.97652117 7.93709691 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..a6a1a509831f0c4ae8b50f0eec73faab3292c574 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/diag_compare.py @@ -0,0 +1,76 @@ +#!/usr/bin/env python3 +"""Dense diagonalize H(k) and S(k) at NSCF k-points, compare to QE nscf.out. + +Argv: nscf.out path. +""" +from __future__ import annotations +import os, sys, re +from pathlib import Path +for n in ("OMP_NUM_THREADS","MKL_NUM_THREADS","OPENBLAS_NUM_THREADS"): + os.environ.setdefault(n, "32") +import numpy as np +from scipy.linalg import eigh +from HPRO.constants import hartree2ev +from HPRO.deephio import load_deeph_HS + + +def parse_nscf_kpts_and_bands(nscf_out_path: Path, nscf_in_path: Path): + # Extract K_POINTS crystal block from the .in file. + lines = nscf_in_path.read_text().splitlines() + kpts = [] + for i, ln in enumerate(lines): + if ln.strip().lower().startswith("k_points crystal"): + nk = int(lines[i+1].strip()) + for j in range(nk): + parts = lines[i+2+j].split() + kpts.append([float(parts[0]), float(parts[1]), float(parts[2])]) + break + # Parse band blocks from nscf.out. + txt = nscf_out_path.read_text() + blocks = [] + cur = [] + cap = False + for ln in txt.splitlines(): + s = ln.strip() + if "bands (ev):" in ln and ln.lstrip().startswith("k ="): + if cur: blocks.append(cur); cur = [] + cap = True; continue + if not cap: continue + if not s: + if cur: blocks.append(cur); cur = [] + cap = False; continue + if s.startswith(("highest occupied","Writing all","End of")): + if cur: blocks.append(cur); cur = [] + cap = False; continue + cur.extend(float(t) for t in s.split()) + if cur: blocks.append(cur) + return np.array(kpts, float), [np.array(b, float) for b in blocks] + + +def main() -> int: + nscf_out = Path(sys.argv[1]) + nscf_in = nscf_out.parent / "nscf.in" + kpts, qe_bands = parse_nscf_kpts_and_bands(nscf_out, nscf_in) + print(f"k-points: {len(kpts)}") + for k, b in zip(kpts, qe_bands): + print(f" k={k.tolist()} nbnd={len(b)} range=[{b.min():.3f},{b.max():.3f}] eV") + + H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True) + S = load_deeph_HS(".", "overlaps.h5", energy_unit=False) + for k, qe in zip(kpts, qe_bands): + hk = H.r2k(k).toarray() + sk = S.r2k(k).toarray() + w = np.sort(np.real(eigh(hk, sk, eigvals_only=True)) * hartree2ev) + n = min(len(w), len(qe)) + dif = w[:n] - qe[:n] + print(f"k={k.tolist()} ndim={len(w)} compare n={n}") + print(f" HPRO[:10]={w[:10].round(4).tolist()}") + print(f" QE [:10]={qe[:10].round(4).tolist()}") + print(f" MAE={np.mean(np.abs(dif)):.4f} eV MAX={np.max(np.abs(dif)):.4f} eV") + # gap probes: compare HPRO VBM avg (top 3 at Γ-like low band count) vs QE + # (caller-level ZPR computed offline by diff across structures) + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..a6384d6d21158175fee82bbc6aa2cd9fa2d62324 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/eig_report.txt @@ -0,0 +1,28 @@ +k-points: 2 +Traceback (most recent call last): + File "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/equil/diag_compare.py", line 76, in + raise SystemExit(main()) + ^^^^^^ + File "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/equil/diag_compare.py", line 58, in main + H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True) + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/HPRO/deephio.py", line 122, in load_deeph_HS + stru = Structure.from_deeph(folder) + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/HPRO/structure.py", line 97, in from_deeph + rprim = np.loadtxt(f'{deephsave}/lat.dat').T / bohr2ang + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/npyio.py", line 1373, in loadtxt + arr = _read(fname, dtype=dtype, comment=comment, delimiter=delimiter, + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/npyio.py", line 992, in _read + fh = np.lib._datasource.open(fname, 'rt', encoding=encoding) + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/_datasource.py", line 193, in open + return ds.open(path, mode, encoding=encoding, newline=newline) + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + File "/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml/lib/python3.11/site-packages/numpy/lib/_datasource.py", line 533, in open + raise FileNotFoundError(f"{path} not found.") +FileNotFoundError: ./lat.dat not found. +srun: error: nid001869: task 0: Exited with exit code 1 +srun: Terminating StepId=7040025.4 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c9baaf262f6120e62833227b34ef8f6ca9c174cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "equil", + "frame_id": "sc3/equil", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc3/equil", + "supercell": "sc3" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..6ebbf055a0af3ef21b3588c3672406e5ddbbdcad --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/nscf.in @@ -0,0 +1,85 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'equil-diam' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ +&electrons + diagonalization = 'david' + mixing_mode= 'plain' + mixing_beta = 0.70 + conv_thr = 1.0D-14 +/ +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf +K_POINTS crystal +2 +0.00000000 0.00000000 0.00000000 1 +0.00000000 1.08000000 1.08000000 1 +CELL_PARAMETERS {angstrom} + -5.32098375 0.00000000 5.32098375 + 0.00000000 5.32098375 5.32098375 + -5.32098375 5.32098375 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C 0.88683062 0.88683062 0.88683062 + C -1.77366125 0.00000000 1.77366125 + C -0.88683062 0.88683062 2.66049187 + C -3.54732250 0.00000000 3.54732250 + C -2.66049187 0.88683062 4.43415312 + C 0.00000000 1.77366125 1.77366125 + C 0.88683062 2.66049187 2.66049187 + C -1.77366125 1.77366125 3.54732250 + C -0.88683062 2.66049187 4.43415312 + C -3.54732250 1.77366125 5.32098375 + C -2.66049187 2.66049187 6.20781437 + C 0.00000000 3.54732250 3.54732250 + C 0.88683062 4.43415312 4.43415312 + C -1.77366125 3.54732250 5.32098375 + C -0.88683062 4.43415312 6.20781437 + C -3.54732250 3.54732250 7.09464500 + C -2.66049187 4.43415312 7.98147562 + C -1.77366125 1.77366125 0.00000000 + C -0.88683062 2.66049187 0.88683062 + C -3.54732250 1.77366125 1.77366125 + C -2.66049187 2.66049187 2.66049187 + C -5.32098375 1.77366125 3.54732250 + C -4.43415312 2.66049187 4.43415312 + C -1.77366125 3.54732250 1.77366125 + C -0.88683062 4.43415312 2.66049187 + C -3.54732250 3.54732250 3.54732250 + C -2.66049187 4.43415312 4.43415312 + C -5.32098375 3.54732250 5.32098375 + C -4.43415312 4.43415312 6.20781437 + C -1.77366125 5.32098375 3.54732250 + C -0.88683062 6.20781437 4.43415312 + C -3.54732250 5.32098375 5.32098375 + C -2.66049187 6.20781437 6.20781437 + C -5.32098375 5.32098375 7.09464500 + C -4.43415312 6.20781437 7.98147562 + C -3.54732250 3.54732250 0.00000000 + C -2.66049187 4.43415312 0.88683062 + C -5.32098375 3.54732250 1.77366125 + C -4.43415312 4.43415312 2.66049187 + C -7.09464500 3.54732250 3.54732250 + C -6.20781437 4.43415312 4.43415312 + C -3.54732250 5.32098375 1.77366125 + C -2.66049187 6.20781437 2.66049187 + C -5.32098375 5.32098375 3.54732250 + C -4.43415312 6.20781437 4.43415312 + C -7.09464500 5.32098375 5.32098375 + C -6.20781437 6.20781437 6.20781437 + C -3.54732250 7.09464500 3.54732250 + C -2.66049187 7.98147562 4.43415312 + C -5.32098375 7.09464500 5.32098375 + C -4.43415312 7.98147562 6.20781437 + C -7.09464500 7.09464500 7.09464500 + C -6.20781437 7.98147562 7.98147562 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bbfa149542512ebc577cff536486d41f476a4185 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'equil-diam' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..72bd8d2666f38dc0369d5d0a2c5c51787617ed3e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc3/equil/scf.in @@ -0,0 +1,82 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'equil-diam' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ +&electrons + diagonalization = 'david' + mixing_mode= 'plain' + mixing_beta = 0.70 + conv_thr = 1.0D-14 +/ +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf +K_POINTS automatic + 3 3 3 0 0 0 +CELL_PARAMETERS {angstrom} + -5.32098375 0.00000000 5.32098375 + 0.00000000 5.32098375 5.32098375 + -5.32098375 5.32098375 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C 0.88683062 0.88683062 0.88683062 + C -1.77366125 0.00000000 1.77366125 + C -0.88683062 0.88683062 2.66049187 + C -3.54732250 0.00000000 3.54732250 + C -2.66049187 0.88683062 4.43415312 + C 0.00000000 1.77366125 1.77366125 + C 0.88683062 2.66049187 2.66049187 + C -1.77366125 1.77366125 3.54732250 + C -0.88683062 2.66049187 4.43415312 + C -3.54732250 1.77366125 5.32098375 + C -2.66049187 2.66049187 6.20781437 + C 0.00000000 3.54732250 3.54732250 + C 0.88683062 4.43415312 4.43415312 + C -1.77366125 3.54732250 5.32098375 + C -0.88683062 4.43415312 6.20781437 + C -3.54732250 3.54732250 7.09464500 + C -2.66049187 4.43415312 7.98147562 + C -1.77366125 1.77366125 0.00000000 + C -0.88683062 2.66049187 0.88683062 + C -3.54732250 1.77366125 1.77366125 + C -2.66049187 2.66049187 2.66049187 + C -5.32098375 1.77366125 3.54732250 + C -4.43415312 2.66049187 4.43415312 + C -1.77366125 3.54732250 1.77366125 + C -0.88683062 4.43415312 2.66049187 + C -3.54732250 3.54732250 3.54732250 + C -2.66049187 4.43415312 4.43415312 + C -5.32098375 3.54732250 5.32098375 + C -4.43415312 4.43415312 6.20781437 + C -1.77366125 5.32098375 3.54732250 + C -0.88683062 6.20781437 4.43415312 + C -3.54732250 5.32098375 5.32098375 + C -2.66049187 6.20781437 6.20781437 + C -5.32098375 5.32098375 7.09464500 + C -4.43415312 6.20781437 7.98147562 + C -3.54732250 3.54732250 0.00000000 + C -2.66049187 4.43415312 0.88683062 + C -5.32098375 3.54732250 1.77366125 + C -4.43415312 4.43415312 2.66049187 + C -7.09464500 3.54732250 3.54732250 + C -6.20781437 4.43415312 4.43415312 + C -3.54732250 5.32098375 1.77366125 + C -2.66049187 6.20781437 2.66049187 + C -5.32098375 5.32098375 3.54732250 + C -4.43415312 6.20781437 4.43415312 + C -7.09464500 5.32098375 5.32098375 + C -6.20781437 6.20781437 6.20781437 + C -3.54732250 7.09464500 3.54732250 + C -2.66049187 7.98147562 4.43415312 + C -5.32098375 7.09464500 5.32098375 + C -4.43415312 7.98147562 6.20781437 + C -7.09464500 7.09464500 7.09464500 + C -6.20781437 7.98147562 7.98147562 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/diag_compare.py @@ -0,0 +1,91 @@ +#!/usr/bin/env python3 +"""Dense diagonalize H(k) and S(k) at NSCF k-points, compare to QE nscf.out. + +Argv: nscf.out path. +""" +from __future__ import annotations +import os, sys, re +from pathlib import Path +for n in ("OMP_NUM_THREADS","MKL_NUM_THREADS","OPENBLAS_NUM_THREADS"): + os.environ.setdefault(n, "32") +import numpy as np +from scipy.linalg import eigh +from HPRO.constants import hartree2ev +from HPRO.deephio import load_deeph_HS + + +def parse_nscf_kpts_and_bands(nscf_out_path: Path, nscf_in_path: Path): + # Extract K_POINTS crystal block from the .in file. + lines = nscf_in_path.read_text().splitlines() + kpts = [] + for i, ln in enumerate(lines): + if ln.strip().lower().startswith("k_points crystal"): + nk = int(lines[i+1].strip()) + for j in range(nk): + parts = lines[i+2+j].split() + kpts.append([float(parts[0]), float(parts[1]), float(parts[2])]) + break + # Parse band blocks from nscf.out. + txt = nscf_out_path.read_text() + blocks = [] + cur = [] + cap = False + for ln in txt.splitlines(): + s = ln.strip() + if "bands (ev):" in ln and ln.lstrip().startswith("k ="): + if cur: blocks.append(cur); cur = [] + cap = True; continue + if not cap: continue + if not s: + if cur: + blocks.append(cur); cur = []; cap = False + continue + if s.startswith(("highest occupied","Writing all","End of")): + if cur: blocks.append(cur); cur = [] + cap = False; continue + cur.extend(float(t) for t in s.split()) + if cur: blocks.append(cur) + return np.array(kpts, float), [np.array(b, float) for b in blocks] + + +def main() -> int: + nscf_out = Path(sys.argv[1]) + nscf_in = nscf_out.parent / "nscf.in" + kpts, qe_bands = parse_nscf_kpts_and_bands(nscf_out, nscf_in) + print(f"k-points: {len(kpts)}") + for k, b in zip(kpts, qe_bands): + print(f" k={k.tolist()} nbnd={len(b)} range=[{b.min():.3f},{b.max():.3f}] eV") + + H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True) + S = load_deeph_HS(".", "overlaps.h5", energy_unit=False) + hpro_eigs = [] + for k, qe in zip(kpts, qe_bands): + hk = H.r2k(k).toarray() + sk = S.r2k(k).toarray() + w = np.sort(np.real(eigh(hk, sk, eigvals_only=True)) * hartree2ev) + hpro_eigs.append(w) + n = min(len(w), len(qe)) + dif = w[:n] - qe[:n] + print(f"k={k.tolist()} ndim={len(w)} compare n={n}") + print(f" HPRO[:10]={w[:10].round(4).tolist()}") + print(f" QE [:10]={qe[:10].round(4).tolist()}") + print(f" MAE={np.mean(np.abs(dif)):.4f} eV MAX={np.max(np.abs(dif)):.4f} eV") + # Gap calc: paper ZG convention. n_occ = 4 * natoms/2 (diamond, 4 valence/atom). + # natoms inferred from H dim and orbital count (13 AO per C atom). + natoms = hpro_eigs[0].shape[0] // 13 + n_occ = 2 * natoms # diamond: 4 valence e/atom, spinless -> 2 occ bands/atom + print(f"\nGAP CALC: natoms={natoms} n_occ={n_occ}") + for label, src in [("HPRO", hpro_eigs), ("QE", qe_bands)]: + gamma, off = src[0], src[1] + if len(gamma) < n_occ or len(off) <= n_occ: + print(f" {label}: insufficient bands ({len(gamma)},{len(off)}) vs n_occ={n_occ}") + continue + vbm_states = np.sort(gamma)[n_occ - 3:n_occ] + vbm_avg = float(np.mean(vbm_states)) + cbm = float(np.sort(off)[n_occ]) + print(f" {label}: VBM_avg(top3 Γ)={vbm_avg:.4f} CBM(Q)={cbm:.4f} gap={cbm-vbm_avg:.4f} eV") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/eig_report.txt b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/eig_report.txt new file mode 100644 index 0000000000000000000000000000000000000000..0967ddc5a75d213e52b09de3c37ef1540b69c54c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/eig_report.txt @@ -0,0 +1,15 @@ +k-points: 2 + k=[0.0, 0.0, 0.0] nbnd=684 range=[-8.111,23.019] eV + k=[0.0, 1.08, 1.08] nbnd=684 range=[-8.101,23.100] eV +k=[0.0, 0.0, 0.0] ndim=3250 compare n=684 + HPRO[:10]=[-7.9985, -7.1021, -7.0305, -6.9664, -6.9202, -6.886, -6.8697, -6.8375, -6.812, -6.6671] + QE [:10]=[-8.1107, -7.1858, -7.1137, -7.0493, -7.0028, -6.9684, -6.9524, -6.9199, -6.8947, -6.7512] + MAE=0.0587 eV MAX=0.1122 eV +k=[0.0, 1.08, 1.08] ndim=3250 compare n=684 + HPRO[:10]=[-7.9901, -7.145, -7.0839, -7.0104, -6.9746, -6.86, -6.8203, -6.7735, -6.7547, -6.7015] + QE [:10]=[-8.1014, -7.2298, -7.1684, -7.0947, -7.0588, -6.9425, -6.9016, -6.8567, -6.8357, -6.7835] + MAE=0.0586 eV MAX=0.1113 eV + +GAP CALC: natoms=250 n_occ=500 + HPRO: VBM_avg(top3 Γ)=13.7859 CBM(Q)=17.5510 gap=3.7651 eV + QE: VBM_avg(top3 Γ)=13.7527 CBM(Q)=17.5235 gap=3.7708 eV diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b0b8d40dac0258d1b4755abaa7d4bc6787f5d201 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "ZG", + "frame_id": "sc5/ZG", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc5/ZG", + "supercell": "sc5" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..61dcc2e2ba3646cea5c85d7773a41b0a03f3f1e3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/nscf.in @@ -0,0 +1,281 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'ZG-diam' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 250 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 684 +/ +&electrons + diagonalization = 'david' + mixing_mode= 'plain' + mixing_beta = 0.70 + conv_thr = 1.0D-14 +/ +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf +K_POINTS crystal +2 +0.00000000 0.00000000 0.00000000 1 +0.00000000 1.08000000 1.08000000 1 +CELL_PARAMETERS {angstrom} + -8.86829462 0.00000000 8.86829462 + 0.00000000 8.86829462 8.86829462 + -8.86829462 8.86829462 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.05284177 0.02719408 0.02336260 + C 0.97232971 0.84975507 0.91249848 + C -1.72917868 -0.08839863 1.74569103 + C -0.90385226 0.86967373 2.60034235 + C -3.57138655 -0.02984037 3.47185594 + C -2.71267172 0.88278979 4.44579726 + C -5.32609001 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C -13.32736347 13.25110767 13.30025843 + C -7.05133813 14.16226168 7.11111042 + C -6.14221712 14.96384424 7.96846197 + C -8.86120482 14.21949680 8.84797839 + C -7.97368808 15.02293928 9.72890575 + C -10.67630014 14.16600788 10.60606559 + C -9.79921930 15.06604120 11.51623257 + C -12.43123813 14.09901912 12.50942157 + C -11.51739268 15.05250498 13.32492537 + C -14.19492769 14.22305486 14.20030555 + C -13.31594930 15.09956630 15.05510612 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..330504454976868f45608aa29c0d1d3430aff4d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'ZG-diam' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ee7c1e2b0893df2a07ad5db380d7061f66c029bd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/ZG/scf.in @@ -0,0 +1,278 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'ZG-diam' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 250 + ntyp = 1 + ecutwfc = 80.0 +/ +&electrons + diagonalization = 'david' + mixing_mode= 'plain' + mixing_beta = 0.70 + conv_thr = 1.0D-14 +/ +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf +K_POINTS automatic + 2 2 2 0 0 0 +CELL_PARAMETERS {angstrom} + -8.86829462 0.00000000 8.86829462 + 0.00000000 8.86829462 8.86829462 + -8.86829462 8.86829462 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.05284177 0.02719408 0.02336260 + C 0.97232971 0.84975507 0.91249848 + C -1.72917868 -0.08839863 1.74569103 + C -0.90385226 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-12.38455306 12.33174515 10.62021008 + C -11.51264064 13.30946527 11.54336520 + C -14.17178833 12.44896702 12.40947584 + C -13.32736347 13.25110767 13.30025843 + C -7.05133813 14.16226168 7.11111042 + C -6.14221712 14.96384424 7.96846197 + C -8.86120482 14.21949680 8.84797839 + C -7.97368808 15.02293928 9.72890575 + C -10.67630014 14.16600788 10.60606559 + C -9.79921930 15.06604120 11.51623257 + C -12.43123813 14.09901912 12.50942157 + C -11.51739268 15.05250498 13.32492537 + C -14.19492769 14.22305486 14.20030555 + C -13.31594930 15.09956630 15.05510612 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/diag_compare.py b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/diag_compare.py new file mode 100644 index 0000000000000000000000000000000000000000..e38f95ac8d22d9fcab49f6d2afa61d8aab7ce43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/diag_compare.py @@ -0,0 +1,91 @@ +#!/usr/bin/env python3 +"""Dense diagonalize H(k) and S(k) at NSCF k-points, compare to QE nscf.out. + +Argv: nscf.out path. +""" +from __future__ import annotations +import os, sys, re +from pathlib import Path +for n in ("OMP_NUM_THREADS","MKL_NUM_THREADS","OPENBLAS_NUM_THREADS"): + os.environ.setdefault(n, "32") +import numpy as np +from scipy.linalg import eigh +from HPRO.constants import hartree2ev +from HPRO.deephio import load_deeph_HS + + +def parse_nscf_kpts_and_bands(nscf_out_path: Path, nscf_in_path: Path): + # Extract K_POINTS crystal block from the .in file. + lines = nscf_in_path.read_text().splitlines() + kpts = [] + for i, ln in enumerate(lines): + if ln.strip().lower().startswith("k_points crystal"): + nk = int(lines[i+1].strip()) + for j in range(nk): + parts = lines[i+2+j].split() + kpts.append([float(parts[0]), float(parts[1]), float(parts[2])]) + break + # Parse band blocks from nscf.out. + txt = nscf_out_path.read_text() + blocks = [] + cur = [] + cap = False + for ln in txt.splitlines(): + s = ln.strip() + if "bands (ev):" in ln and ln.lstrip().startswith("k ="): + if cur: blocks.append(cur); cur = [] + cap = True; continue + if not cap: continue + if not s: + if cur: + blocks.append(cur); cur = []; cap = False + continue + if s.startswith(("highest occupied","Writing all","End of")): + if cur: blocks.append(cur); cur = [] + cap = False; continue + cur.extend(float(t) for t in s.split()) + if cur: blocks.append(cur) + return np.array(kpts, float), [np.array(b, float) for b in blocks] + + +def main() -> int: + nscf_out = Path(sys.argv[1]) + nscf_in = nscf_out.parent / "nscf.in" + kpts, qe_bands = parse_nscf_kpts_and_bands(nscf_out, nscf_in) + print(f"k-points: {len(kpts)}") + for k, b in zip(kpts, qe_bands): + print(f" k={k.tolist()} nbnd={len(b)} range=[{b.min():.3f},{b.max():.3f}] eV") + + H = load_deeph_HS(".", "hamiltonians.h5", energy_unit=True) + S = load_deeph_HS(".", "overlaps.h5", energy_unit=False) + hpro_eigs = [] + for k, qe in zip(kpts, qe_bands): + hk = H.r2k(k).toarray() + sk = S.r2k(k).toarray() + w = np.sort(np.real(eigh(hk, sk, eigvals_only=True)) * hartree2ev) + hpro_eigs.append(w) + n = min(len(w), len(qe)) + dif = w[:n] - qe[:n] + print(f"k={k.tolist()} ndim={len(w)} compare n={n}") + print(f" HPRO[:10]={w[:10].round(4).tolist()}") + print(f" QE [:10]={qe[:10].round(4).tolist()}") + print(f" MAE={np.mean(np.abs(dif)):.4f} eV MAX={np.max(np.abs(dif)):.4f} eV") + # Gap calc: paper ZG convention. n_occ = 4 * natoms/2 (diamond, 4 valence/atom). + # natoms inferred from H dim and orbital count (13 AO per C atom). + natoms = hpro_eigs[0].shape[0] // 13 + n_occ = 2 * natoms # diamond: 4 valence e/atom, spinless -> 2 occ bands/atom + print(f"\nGAP CALC: natoms={natoms} n_occ={n_occ}") + for label, src in [("HPRO", hpro_eigs), ("QE", qe_bands)]: + gamma, off = src[0], src[1] + if len(gamma) < n_occ or len(off) <= n_occ: + print(f" {label}: insufficient bands ({len(gamma)},{len(off)}) vs n_occ={n_occ}") + continue + vbm_states = np.sort(gamma)[n_occ - 3:n_occ] + vbm_avg = float(np.mean(vbm_states)) + cbm = float(np.sort(off)[n_occ]) + print(f" {label}: VBM_avg(top3 Γ)={vbm_avg:.4f} CBM(Q)={cbm:.4f} gap={cbm-vbm_avg:.4f} eV") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..de79eef55c9ad331cf07d4c77173e0f992cb7102 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/meta.release.json @@ -0,0 +1,10 @@ +{ + "dataset": "zg_endpoints", + "endpoint": "equil", + "frame_id": "sc5/equil", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc5/equil", + "supercell": "sc5" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bbfa149542512ebc577cff536486d41f476a4185 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'equil-diam' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..806ffa58a3f179fd87817ea3c65887a0258f9804 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/scf.in @@ -0,0 +1,279 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'equil-diam' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ +&system + ibrav = 0 + nat = 250 + ntyp = 1 + ecutwfc = 80.0 +/ +&electrons + diagonalization = 'david' + mixing_mode= 'plain' + mixing_beta = 0.70 + conv_thr = 1.0D-14 +/ +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf +K_POINTS automatic + 2 2 2 0 0 0 +CELL_PARAMETERS {angstrom} + -8.86829462 0.00000000 8.86829462 + 0.00000000 8.86829462 8.86829462 + -8.86829462 8.86829462 0.00000000 +ATOMIC_POSITIONS {angstrom} + C 0.00000000 0.00000000 0.00000000 + C -16.84975978 9.75512408 9.75512408 + C -1.77365892 0.00000000 1.77365892 + C -9.75512408 9.75512408 2.66048839 + C -3.54731785 0.00000000 3.54731785 + C -11.52878301 9.75512408 4.43414731 + C -5.32097677 0.00000000 5.32097677 + C -13.30244193 9.75512408 6.20780623 + C -7.09463570 0.00000000 7.09463570 + C -15.07610085 9.75512408 7.98146516 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14.18927139 7.09463570 + C -15.07610085 15.07610085 16.84975978 + C -8.86829462 14.18927139 8.86829462 + C -7.98146516 15.07610085 9.75512408 + C -10.64195354 14.18927139 10.64195354 + C -9.75512408 15.07610085 11.52878301 + C -12.41561247 14.18927139 12.41561247 + C -11.52878301 15.07610085 13.30244193 + C -14.18927139 14.18927139 14.18927139 + C -13.30244193 15.07610085 15.07610085 + diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..543134a9fe8f04521c962809edd05bbe3d72f390 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 202, + "prefix": "diamond-zg-A7-sc3-202", + "cell": "sc3", + "center": "equil", + "direction": "zg_axis", + "delta_rms_ang": 0.01, + "actual_rms_from_center_ang": 0.01, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bbca6dfbcbeb84cd935682ca26a9e061a3832d14 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-202", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-202" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..67a4589e3d197a5ec26af589a4adb83786790acb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-202' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000044397513 0.999723350334 0.999652026405 + C 0.915597543354 0.083304042018 0.083549789805 + C 0.001005416882 0.334695692952 0.667221165382 + C 0.916825238823 0.415812604908 0.751012502359 + C 0.000884553315 0.665418205368 0.334953631437 + C 0.916098205162 0.750855067301 0.416398139824 + C 0.000791737292 0.333060309057 0.000397483427 + C 0.915996495330 0.414992195526 0.084466167477 + C 0.997988084148 0.666398811680 0.667596226047 + C 0.915353858455 0.749712572261 0.749749873328 + C 0.999790962176 0.000575746446 0.332766978035 + C 0.915985495524 0.083181013100 0.416414818444 + C 0.999286153736 0.668102581150 0.999074084036 + C 0.915889666287 0.750390924883 0.083606023051 + C 0.999223373988 0.998559252074 0.667662707361 + C 0.917624285135 0.085915826283 0.748839576810 + C 0.000718222623 0.332406666806 0.333782718232 + C 0.916524083827 0.417313083825 0.415459150232 + C 0.334413151028 0.334087915852 0.999888127334 + C 0.251603879935 0.417041972130 0.083013222092 + C 0.332188719645 0.667160037988 0.665338374177 + C 0.249382325392 0.749631019894 0.748210996059 + C 0.331722143854 0.998877233405 0.331064551905 + C 0.249770965914 0.083405216228 0.416092828595 + C 0.333429519740 0.667463011933 0.998663826100 + C 0.249357556369 0.748744191784 0.082363954763 + C 0.333908300284 0.000636728328 0.667531172260 + C 0.249996046613 0.081695714721 0.751671002591 + C 0.333919352277 0.333498057975 0.332719544247 + C 0.250450713642 0.416502699930 0.418537771660 + C 0.333054236872 0.998980932202 0.999938353213 + C 0.249764979769 0.081770889662 0.083279835324 + C 0.334515400794 0.334513428113 0.666447512117 + C 0.251689155090 0.418876296392 0.749681107434 + C 0.333269037880 0.666381809241 0.333743914544 + C 0.251216730749 0.749966444978 0.417180401825 + C 0.666289664863 0.667217508603 0.999771134409 + C 0.583663910735 0.750265924944 0.083576823265 + C 0.667969183083 0.999297855922 0.667035491173 + C 0.583780163261 0.083233322577 0.751472711126 + C 0.667308207974 0.333725698301 0.332642719293 + C 0.583072853998 0.415648837358 0.417103534707 + C 0.665518222250 0.998946951077 0.999823845848 + C 0.584060430137 0.084128780787 0.084087395364 + C 0.666841928313 0.332826686380 0.668613859401 + C 0.584129079799 0.416971708014 0.750533288230 + C 0.667128318788 0.666092827375 0.332427865580 + C 0.583134756176 0.748844626255 0.416288571254 + C 0.666704756184 0.334012712801 0.000764611944 + C 0.581429389819 0.417361617528 0.081686237507 + C 0.665689079374 0.667165456748 0.666876088005 + C 0.583023643425 0.751102181713 0.749194648569 + C 0.666397826847 0.000174566390 0.333602025403 + C 0.584578585689 0.083331155256 0.416529600857 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f5af6e3c6d13b24400117a69f2af16f29e4dbb32 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-202' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3b80f86ca26120e6883cfa79be338dd60f6c6ced --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-202' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000044397513 0.999723350334 0.999652026405 + C 0.915597543354 0.083304042018 0.083549789805 + C 0.001005416882 0.334695692952 0.667221165382 + C 0.916825238823 0.415812604908 0.751012502359 + C 0.000884553315 0.665418205368 0.334953631437 + C 0.916098205162 0.750855067301 0.416398139824 + C 0.000791737292 0.333060309057 0.000397483427 + C 0.915996495330 0.414992195526 0.084466167477 + C 0.997988084148 0.666398811680 0.667596226047 + C 0.915353858455 0.749712572261 0.749749873328 + C 0.999790962176 0.000575746446 0.332766978035 + C 0.915985495524 0.083181013100 0.416414818444 + C 0.999286153736 0.668102581150 0.999074084036 + C 0.915889666287 0.750390924883 0.083606023051 + C 0.999223373988 0.998559252074 0.667662707361 + C 0.917624285135 0.085915826283 0.748839576810 + C 0.000718222623 0.332406666806 0.333782718232 + C 0.916524083827 0.417313083825 0.415459150232 + C 0.334413151028 0.334087915852 0.999888127334 + C 0.251603879935 0.417041972130 0.083013222092 + C 0.332188719645 0.667160037988 0.665338374177 + C 0.249382325392 0.749631019894 0.748210996059 + C 0.331722143854 0.998877233405 0.331064551905 + C 0.249770965914 0.083405216228 0.416092828595 + C 0.333429519740 0.667463011933 0.998663826100 + C 0.249357556369 0.748744191784 0.082363954763 + C 0.333908300284 0.000636728328 0.667531172260 + C 0.249996046613 0.081695714721 0.751671002591 + C 0.333919352277 0.333498057975 0.332719544247 + C 0.250450713642 0.416502699930 0.418537771660 + C 0.333054236872 0.998980932202 0.999938353213 + C 0.249764979769 0.081770889662 0.083279835324 + C 0.334515400794 0.334513428113 0.666447512117 + C 0.251689155090 0.418876296392 0.749681107434 + C 0.333269037880 0.666381809241 0.333743914544 + C 0.251216730749 0.749966444978 0.417180401825 + C 0.666289664863 0.667217508603 0.999771134409 + C 0.583663910735 0.750265924944 0.083576823265 + C 0.667969183083 0.999297855922 0.667035491173 + C 0.583780163261 0.083233322577 0.751472711126 + C 0.667308207974 0.333725698301 0.332642719293 + C 0.583072853998 0.415648837358 0.417103534707 + C 0.665518222250 0.998946951077 0.999823845848 + C 0.584060430137 0.084128780787 0.084087395364 + C 0.666841928313 0.332826686380 0.668613859401 + C 0.584129079799 0.416971708014 0.750533288230 + C 0.667128318788 0.666092827375 0.332427865580 + C 0.583134756176 0.748844626255 0.416288571254 + C 0.666704756184 0.334012712801 0.000764611944 + C 0.581429389819 0.417361617528 0.081686237507 + C 0.665689079374 0.667165456748 0.666876088005 + C 0.583023643425 0.751102181713 0.749194648569 + C 0.666397826847 0.000174566390 0.333602025403 + C 0.584578585689 0.083331155256 0.416529600857 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..8d371fd66ac6496e55c815dae2584b7704af0069 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 203, + "prefix": "diamond-zg-A7-sc3-203", + "cell": "sc3", + "center": "equil", + "direction": "zg_axis", + "delta_rms_ang": -0.02, + "actual_rms_from_center_ang": 0.02, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cfb6a925dedc2188211efd5cbd3f8aadc33ec2af --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-203", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-203" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..bfec646d04be58c610d003f8e13535de577f681b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-203' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999911204974 0.000553299333 0.000695947189 + C 0.918804914702 0.083391914554 0.082900418980 + C 0.997989166237 0.330608614097 0.665557669236 + C 0.916349520945 0.418374785955 0.747974996691 + C 0.998230893371 0.669163589263 0.330092737127 + C 0.917803588267 0.748289861169 0.417203721762 + C 0.998416525415 0.333879381886 0.999205033146 + C 0.918007010749 0.420015607539 0.081067663636 + C 0.004023831704 0.667202376640 0.664807547907 + C 0.919292281680 0.750574851249 0.750500254754 + C 0.000418075648 0.998848507108 0.334466043931 + C 0.918029007542 0.083637969572 0.417170364522 + C 0.001427692527 0.663794837699 0.001851831928 + C 0.918220668835 0.749218148824 0.082787952488 + C 0.001553252025 0.002881495851 0.664674585278 + C 0.914751428320 0.078168343205 0.752320847790 + C 0.998563554754 0.335186666388 0.332434563537 + C 0.916951830937 0.415373828121 0.419081700945 + C 0.331173697944 0.331824168295 0.000223745333 + C 0.246792238721 0.415916051511 0.083973557226 + C 0.335622560710 0.665679924024 0.669323251646 + C 0.251235347806 0.750737955983 0.753578009292 + C 0.336555712293 0.002245533191 0.337870896190 + C 0.250458066762 0.083189563315 0.417814344220 + C 0.333140960520 0.665073976133 0.002672347800 + C 0.251284885852 0.752511612203 0.085272091883 + C 0.332183399432 0.998726543345 0.664937655480 + C 0.250007905364 0.086608566330 0.746657996229 + C 0.332161295446 0.333003884051 0.334560911506 + C 0.249098571307 0.416994595912 0.412924458090 + C 0.333891526257 0.002038135596 0.000123293575 + C 0.250470039052 0.086458216447 0.083440330762 + C 0.330969198412 0.330973143773 0.667104975765 + C 0.246621688410 0.412247402988 0.750637786541 + C 0.333461924241 0.667236381517 0.332512170912 + C 0.247566537093 0.750067105815 0.415639197759 + C 0.667420670273 0.665564982793 0.000457731181 + C 0.582672177121 0.749468145882 0.082846354880 + C 0.664061633834 0.001404288156 0.665929017654 + C 0.582439672068 0.083533350618 0.747054579158 + C 0.665383584053 0.332548603397 0.334714561415 + C 0.583854290595 0.418702321055 0.415792931995 + C 0.668963555499 0.002106097846 0.000352308303 + C 0.581879138316 0.081742434198 0.081825210681 + C 0.666316143373 0.334346627240 0.662772281198 + C 0.581741838993 0.416056579743 0.748933424949 + C 0.665743362424 0.667814345249 0.335144268840 + C 0.583730486239 0.752310743261 0.417422858902 + C 0.666590487632 0.331974574397 0.998470776111 + C 0.587141218952 0.415276760716 0.086627526396 + C 0.668621841253 0.665669086504 0.666247823990 + C 0.583952711741 0.747795632346 0.751610704271 + C 0.667204346307 0.999650867219 0.332795949194 + C 0.580842827212 0.083337685260 0.416940799696 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bcb991d84219a9eb0433f8de072fea91453688f0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-203' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6bd569246fcdf571f6b25fa7dbb581bd7fac1052 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-203' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999911204974 0.000553299333 0.000695947189 + C 0.918804914702 0.083391914554 0.082900418980 + C 0.997989166237 0.330608614097 0.665557669236 + C 0.916349520945 0.418374785955 0.747974996691 + C 0.998230893371 0.669163589263 0.330092737127 + C 0.917803588267 0.748289861169 0.417203721762 + C 0.998416525415 0.333879381886 0.999205033146 + C 0.918007010749 0.420015607539 0.081067663636 + C 0.004023831704 0.667202376640 0.664807547907 + C 0.919292281680 0.750574851249 0.750500254754 + C 0.000418075648 0.998848507108 0.334466043931 + C 0.918029007542 0.083637969572 0.417170364522 + C 0.001427692527 0.663794837699 0.001851831928 + C 0.918220668835 0.749218148824 0.082787952488 + C 0.001553252025 0.002881495851 0.664674585278 + C 0.914751428320 0.078168343205 0.752320847790 + C 0.998563554754 0.335186666388 0.332434563537 + C 0.916951830937 0.415373828121 0.419081700945 + C 0.331173697944 0.331824168295 0.000223745333 + C 0.246792238721 0.415916051511 0.083973557226 + C 0.335622560710 0.665679924024 0.669323251646 + C 0.251235347806 0.750737955983 0.753578009292 + C 0.336555712293 0.002245533191 0.337870896190 + C 0.250458066762 0.083189563315 0.417814344220 + C 0.333140960520 0.665073976133 0.002672347800 + C 0.251284885852 0.752511612203 0.085272091883 + C 0.332183399432 0.998726543345 0.664937655480 + C 0.250007905364 0.086608566330 0.746657996229 + C 0.332161295446 0.333003884051 0.334560911506 + C 0.249098571307 0.416994595912 0.412924458090 + C 0.333891526257 0.002038135596 0.000123293575 + C 0.250470039052 0.086458216447 0.083440330762 + C 0.330969198412 0.330973143773 0.667104975765 + C 0.246621688410 0.412247402988 0.750637786541 + C 0.333461924241 0.667236381517 0.332512170912 + C 0.247566537093 0.750067105815 0.415639197759 + C 0.667420670273 0.665564982793 0.000457731181 + C 0.582672177121 0.749468145882 0.082846354880 + C 0.664061633834 0.001404288156 0.665929017654 + C 0.582439672068 0.083533350618 0.747054579158 + C 0.665383584053 0.332548603397 0.334714561415 + C 0.583854290595 0.418702321055 0.415792931995 + C 0.668963555499 0.002106097846 0.000352308303 + C 0.581879138316 0.081742434198 0.081825210681 + C 0.666316143373 0.334346627240 0.662772281198 + C 0.581741838993 0.416056579743 0.748933424949 + C 0.665743362424 0.667814345249 0.335144268840 + C 0.583730486239 0.752310743261 0.417422858902 + C 0.666590487632 0.331974574397 0.998470776111 + C 0.587141218952 0.415276760716 0.086627526396 + C 0.668621841253 0.665669086504 0.666247823990 + C 0.583952711741 0.747795632346 0.751610704271 + C 0.667204346307 0.999650867219 0.332795949194 + C 0.580842827212 0.083337685260 0.416940799696 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2c680041d60b0cfeaaa72c4d552522b545ba74c4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 204, + "prefix": "diamond-zg-A7-sc3-204", + "cell": "sc3", + "center": "equil", + "direction": "zg_axis", + "delta_rms_ang": 0.02, + "actual_rms_from_center_ang": 0.02, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2f8db81f0decce9275da554562f7eaee158cbfdf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-204", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-204" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..9ab53cb818d1c768c89da74ea9de246e8907af77 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-204' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000088795026 0.999446700667 0.999304052811 + C 0.914528419571 0.083274751173 0.083766246747 + C 0.002010833763 0.336058052570 0.667775664097 + C 0.916983811449 0.414958544559 0.752025004249 + C 0.001769106629 0.664169744070 0.336573929540 + C 0.915529744127 0.751710136012 0.416129612511 + C 0.001583474585 0.332787284780 0.000794966854 + C 0.915326323524 0.413317724854 0.085599002091 + C 0.995976168296 0.666130956694 0.668525785426 + C 0.914041050713 0.749425145932 0.749499746186 + C 0.999581924352 0.001151492892 0.332200622736 + C 0.915304324852 0.083028694276 0.416162969751 + C 0.998572307473 0.669538495634 0.998148168072 + C 0.915112665438 0.750781850236 0.083878713239 + C 0.998446747975 0.997118504149 0.668658748056 + C 0.918581904074 0.088498320642 0.747679153150 + C 0.001436445246 0.331480000278 0.334232103130 + C 0.916381501457 0.417959502393 0.414251633328 + C 0.335492968723 0.334842498371 0.999776254667 + C 0.253207760339 0.417417279003 0.082693110380 + C 0.331044105957 0.667653409310 0.664010081688 + C 0.248764651254 0.749262041198 0.746421991647 + C 0.330110954374 0.997754466809 0.328795770477 + C 0.249541932298 0.083477100533 0.415518990053 + C 0.333525706147 0.668259357200 0.997327652200 + C 0.248715113208 0.747488384978 0.081394575724 + C 0.334483267235 0.001273456655 0.668395677853 + C 0.249992093696 0.080058097518 0.753342004711 + C 0.334505371220 0.333662782616 0.332105755161 + C 0.250901427753 0.416338734603 0.420408876183 + C 0.332775140410 0.997961864404 0.999876706425 + C 0.249529960008 0.080208447401 0.083226336844 + C 0.335697468255 0.335693522893 0.666228357568 + C 0.253378310650 0.421085927526 0.749362214399 + C 0.333204742426 0.666096951816 0.334154495755 + C 0.252433461968 0.749932891366 0.417694136514 + C 0.665912663060 0.667768350540 0.999542268819 + C 0.583994488606 0.750531851299 0.083820312726 + C 0.669271699500 0.998595711844 0.667404315680 + C 0.584226993659 0.083133313229 0.752945421782 + C 0.667949749281 0.334118063269 0.331952105252 + C 0.582812375132 0.414631009459 0.417540402278 + C 0.664369777834 0.997893902154 0.999647691697 + C 0.584787527411 0.084924229650 0.084841456925 + C 0.667017189960 0.332320039427 0.670561052136 + C 0.584924826734 0.417276750771 0.751066575991 + C 0.667589970909 0.665518988084 0.331522397827 + C 0.582936179488 0.747689253920 0.415910475371 + C 0.666742845702 0.334692092269 0.001529223889 + C 0.579525446775 0.418056569798 0.080039141211 + C 0.664711492081 0.667664246829 0.667085509343 + C 0.582713953986 0.752204364835 0.748389296668 + C 0.666128987027 0.000349132781 0.333870717472 + C 0.585823838515 0.083328978588 0.416392534577 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..05cfdee45e26d18d1e2ff5d0777209ff935f7026 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-204' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..94a33b35aea1f2c4dcb6e132a1abc775cf80a95a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-204' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000088795026 0.999446700667 0.999304052811 + C 0.914528419571 0.083274751173 0.083766246747 + C 0.002010833763 0.336058052570 0.667775664097 + C 0.916983811449 0.414958544559 0.752025004249 + C 0.001769106629 0.664169744070 0.336573929540 + C 0.915529744127 0.751710136012 0.416129612511 + C 0.001583474585 0.332787284780 0.000794966854 + C 0.915326323524 0.413317724854 0.085599002091 + C 0.995976168296 0.666130956694 0.668525785426 + C 0.914041050713 0.749425145932 0.749499746186 + C 0.999581924352 0.001151492892 0.332200622736 + C 0.915304324852 0.083028694276 0.416162969751 + C 0.998572307473 0.669538495634 0.998148168072 + C 0.915112665438 0.750781850236 0.083878713239 + C 0.998446747975 0.997118504149 0.668658748056 + C 0.918581904074 0.088498320642 0.747679153150 + C 0.001436445246 0.331480000278 0.334232103130 + C 0.916381501457 0.417959502393 0.414251633328 + C 0.335492968723 0.334842498371 0.999776254667 + C 0.253207760339 0.417417279003 0.082693110380 + C 0.331044105957 0.667653409310 0.664010081688 + C 0.248764651254 0.749262041198 0.746421991647 + C 0.330110954374 0.997754466809 0.328795770477 + C 0.249541932298 0.083477100533 0.415518990053 + C 0.333525706147 0.668259357200 0.997327652200 + C 0.248715113208 0.747488384978 0.081394575724 + C 0.334483267235 0.001273456655 0.668395677853 + C 0.249992093696 0.080058097518 0.753342004711 + C 0.334505371220 0.333662782616 0.332105755161 + C 0.250901427753 0.416338734603 0.420408876183 + C 0.332775140410 0.997961864404 0.999876706425 + C 0.249529960008 0.080208447401 0.083226336844 + C 0.335697468255 0.335693522893 0.666228357568 + C 0.253378310650 0.421085927526 0.749362214399 + C 0.333204742426 0.666096951816 0.334154495755 + C 0.252433461968 0.749932891366 0.417694136514 + C 0.665912663060 0.667768350540 0.999542268819 + C 0.583994488606 0.750531851299 0.083820312726 + C 0.669271699500 0.998595711844 0.667404315680 + C 0.584226993659 0.083133313229 0.752945421782 + C 0.667949749281 0.334118063269 0.331952105252 + C 0.582812375132 0.414631009459 0.417540402278 + C 0.664369777834 0.997893902154 0.999647691697 + C 0.584787527411 0.084924229650 0.084841456925 + C 0.667017189960 0.332320039427 0.670561052136 + C 0.584924826734 0.417276750771 0.751066575991 + C 0.667589970909 0.665518988084 0.331522397827 + C 0.582936179488 0.747689253920 0.415910475371 + C 0.666742845702 0.334692092269 0.001529223889 + C 0.579525446775 0.418056569798 0.080039141211 + C 0.664711492081 0.667664246829 0.667085509343 + C 0.582713953986 0.752204364835 0.748389296668 + C 0.666128987027 0.000349132781 0.333870717472 + C 0.585823838515 0.083328978588 0.416392534577 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..b00cfd26250793a068a052f5f89d585722311a17 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 205, + "prefix": "diamond-zg-A7-sc3-205", + "cell": "sc3", + "center": "equil", + "direction": "transverse_00", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e1de277eb996e68400198e100577c0bd94918d92 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-205", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-205" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..3d94742a54aa1d5ad3ec806e3f784b328de6ffd0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-205' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002217421300 0.001470889174 0.000324315240 + C 0.916594962072 0.083933219103 0.085770170427 + C 0.001435228020 0.331428209552 0.669654679520 + C 0.916778492007 0.417424932939 0.748553299120 + C 0.999080482571 0.667131764411 0.332111300161 + C 0.916868763311 0.748938397500 0.417004129535 + C 0.001568865342 0.332710196534 0.000104641895 + C 0.916520660854 0.416799856943 0.080956444902 + C 0.998727240318 0.666287259511 0.666582912741 + C 0.916144904526 0.748742982314 0.749028445697 + C 0.000729410080 0.001124978814 0.333476424447 + C 0.919152942849 0.083549101167 0.416814332675 + C 0.002162627644 0.667997184004 0.001300031166 + C 0.917431861417 0.749649266066 0.084086515903 + C 0.998777925426 0.001131839238 0.666707316532 + C 0.917202230456 0.084336232462 0.751687913553 + C 0.001908731829 0.331876819169 0.334950307502 + C 0.915188018163 0.412456796196 0.417415250051 + C 0.333058383414 0.331017559411 0.000281069067 + C 0.250859433496 0.417033696190 0.082988998888 + C 0.332048390878 0.667456242841 0.665273616982 + C 0.253358411373 0.751089313567 0.750766349909 + C 0.332837903316 0.001340082804 0.331064253960 + C 0.249678674176 0.086061560965 0.414240134780 + C 0.335390945566 0.667069436436 0.001803137828 + C 0.250747791933 0.752710603655 0.081240258199 + C 0.332611277090 0.998487896980 0.665556464114 + C 0.251557213742 0.083489785847 0.752012630890 + C 0.336550060081 0.333791145013 0.336633161365 + C 0.248165124886 0.416973512898 0.415940066992 + C 0.331288490920 0.999004751425 0.998339113093 + C 0.251195209494 0.084476541775 0.082329484182 + C 0.335960794610 0.334363753914 0.667954317438 + C 0.247983824689 0.416336642542 0.749841773810 + C 0.331769017171 0.665639266019 0.332237021772 + C 0.248993180654 0.749181288350 0.416692316558 + C 0.665378534674 0.664773504869 0.999639320285 + C 0.584135628603 0.748932723463 0.084973631828 + C 0.666646389622 0.000402566922 0.667137804374 + C 0.582964530997 0.083120978661 0.749033817181 + C 0.667771872723 0.331858606299 0.335004819050 + C 0.581998537106 0.418503747586 0.415931976394 + C 0.666299932899 0.000596466836 0.999249620542 + C 0.581925605627 0.080750745124 0.085360782676 + C 0.662834703371 0.332844500529 0.666066690637 + C 0.583524311818 0.416985551373 0.750937509186 + C 0.665893669850 0.666456118130 0.332943106663 + C 0.581600696624 0.751009554960 0.416373336852 + C 0.666509432540 0.333269771191 0.001149258815 + C 0.581936545785 0.414885225880 0.083547983917 + C 0.665897245139 0.669796281540 0.664326816899 + C 0.584952793496 0.749028318242 0.750484483101 + C 0.665242754742 0.000278033851 0.330715899063 + C 0.581941908843 0.083994263578 0.415400551511 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2535d42ffb9363a0a4c49c819819a0d9382c6e8c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-205' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4c34d56dcc9ac2fb40a83cff775630e8c7437c99 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-205' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002217421300 0.001470889174 0.000324315240 + C 0.916594962072 0.083933219103 0.085770170427 + C 0.001435228020 0.331428209552 0.669654679520 + C 0.916778492007 0.417424932939 0.748553299120 + C 0.999080482571 0.667131764411 0.332111300161 + C 0.916868763311 0.748938397500 0.417004129535 + C 0.001568865342 0.332710196534 0.000104641895 + C 0.916520660854 0.416799856943 0.080956444902 + C 0.998727240318 0.666287259511 0.666582912741 + C 0.916144904526 0.748742982314 0.749028445697 + C 0.000729410080 0.001124978814 0.333476424447 + C 0.919152942849 0.083549101167 0.416814332675 + C 0.002162627644 0.667997184004 0.001300031166 + C 0.917431861417 0.749649266066 0.084086515903 + C 0.998777925426 0.001131839238 0.666707316532 + C 0.917202230456 0.084336232462 0.751687913553 + C 0.001908731829 0.331876819169 0.334950307502 + C 0.915188018163 0.412456796196 0.417415250051 + C 0.333058383414 0.331017559411 0.000281069067 + C 0.250859433496 0.417033696190 0.082988998888 + C 0.332048390878 0.667456242841 0.665273616982 + C 0.253358411373 0.751089313567 0.750766349909 + C 0.332837903316 0.001340082804 0.331064253960 + C 0.249678674176 0.086061560965 0.414240134780 + C 0.335390945566 0.667069436436 0.001803137828 + C 0.250747791933 0.752710603655 0.081240258199 + C 0.332611277090 0.998487896980 0.665556464114 + C 0.251557213742 0.083489785847 0.752012630890 + C 0.336550060081 0.333791145013 0.336633161365 + C 0.248165124886 0.416973512898 0.415940066992 + C 0.331288490920 0.999004751425 0.998339113093 + C 0.251195209494 0.084476541775 0.082329484182 + C 0.335960794610 0.334363753914 0.667954317438 + C 0.247983824689 0.416336642542 0.749841773810 + C 0.331769017171 0.665639266019 0.332237021772 + C 0.248993180654 0.749181288350 0.416692316558 + C 0.665378534674 0.664773504869 0.999639320285 + C 0.584135628603 0.748932723463 0.084973631828 + C 0.666646389622 0.000402566922 0.667137804374 + C 0.582964530997 0.083120978661 0.749033817181 + C 0.667771872723 0.331858606299 0.335004819050 + C 0.581998537106 0.418503747586 0.415931976394 + C 0.666299932899 0.000596466836 0.999249620542 + C 0.581925605627 0.080750745124 0.085360782676 + C 0.662834703371 0.332844500529 0.666066690637 + C 0.583524311818 0.416985551373 0.750937509186 + C 0.665893669850 0.666456118130 0.332943106663 + C 0.581600696624 0.751009554960 0.416373336852 + C 0.666509432540 0.333269771191 0.001149258815 + C 0.581936545785 0.414885225880 0.083547983917 + C 0.665897245139 0.669796281540 0.664326816899 + C 0.584952793496 0.749028318242 0.750484483101 + C 0.665242754742 0.000278033851 0.330715899063 + C 0.581941908843 0.083994263578 0.415400551511 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..9239ad3419465a7825323d51bb292d9d416409d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 208, + "prefix": "diamond-zg-A7-sc3-208", + "cell": "sc3", + "center": "equil", + "direction": "transverse_01", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a7bf93eb535828b466ca5d22efa8f8c152416a39 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-208", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-208" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..6d8e07acab68d1eb1bd1b75dddd30f4bb2792ff0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-208' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.995609852294 0.998083072274 0.999230340897 + C 0.919095822346 0.085373057324 0.084266080843 + C 0.001335331495 0.334159592600 0.667460399523 + C 0.916489636005 0.415333304617 0.749899634412 + C 0.001708214162 0.666846062173 0.332414487053 + C 0.918871323983 0.748777247354 0.417161435188 + C 0.000759837415 0.332052218525 0.002060434703 + C 0.919794649654 0.418866457964 0.085862848385 + C 0.001712272262 0.667375731563 0.668414048593 + C 0.915880987198 0.751160478848 0.749413172381 + C 0.000434887798 0.998975011957 0.334863842155 + C 0.914192667710 0.080711136284 0.418630869373 + C 0.998432934587 0.664441046759 0.002272292847 + C 0.916492336702 0.750571706454 0.083362380565 + C 0.998966531127 0.000011812474 0.666137308529 + C 0.916028363574 0.085663239086 0.747907543335 + C 0.998935743639 0.332506383380 0.332268978621 + C 0.917184114006 0.413741367922 0.418688992687 + C 0.334217843684 0.331612100490 0.001781748925 + C 0.251736334041 0.416578969914 0.085012548672 + C 0.332916611966 0.667306703150 0.665480302988 + C 0.251666945080 0.751255737365 0.749826383411 + C 0.332616544459 0.997146915004 0.333271896336 + C 0.247509627745 0.082087386431 0.415103372493 + C 0.333428505005 0.669099846151 0.997896636503 + C 0.248976942050 0.749210556804 0.084239539268 + C 0.330630965653 0.996903941035 0.666019644176 + C 0.250496959551 0.084788508197 0.749916152519 + C 0.334595391148 0.334708673094 0.334121200994 + C 0.250289456371 0.416327652200 0.417331209376 + C 0.332441594684 0.998511663828 0.000172559737 + C 0.248479181766 0.084309706100 0.081330649115 + C 0.334167336234 0.334410744428 0.667425103472 + C 0.248135393043 0.416765458614 0.748414819577 + C 0.332795219692 0.667690878646 0.331300216541 + C 0.250812751027 0.748763193961 0.418869813029 + C 0.665755654427 0.665976616712 0.998776262976 + C 0.581950083167 0.747493465801 0.084042926143 + C 0.666753163156 0.998748072937 0.667411804984 + C 0.583757050666 0.082109930057 0.750121809114 + C 0.667285682963 0.334015165320 0.335973463672 + C 0.583738142821 0.417701281566 0.416901881301 + C 0.670088003243 0.001854269410 0.000453178482 + C 0.582921317545 0.086205709138 0.082281496598 + C 0.666462089874 0.333805163424 0.665696982953 + C 0.583101082263 0.417511910659 0.747362852923 + C 0.665159947674 0.665963356476 0.333598744549 + C 0.583506001405 0.751022336222 0.414720413074 + C 0.664942041716 0.333608337476 0.997900364818 + C 0.583259456813 0.417503535052 0.082657723120 + C 0.668851039639 0.669710674145 0.666475053890 + C 0.584708732711 0.749026680600 0.750085252687 + C 0.665685530979 0.000917233452 0.331209407215 + C 0.584235859912 0.084698663350 0.416501504147 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2b5da28d2bc7f86c47595943eb4a97156e16dee7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-208' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..78077b2acef4d88541a4d1f6a742451c6fec2eee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-208' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.995609852294 0.998083072274 0.999230340897 + C 0.919095822346 0.085373057324 0.084266080843 + C 0.001335331495 0.334159592600 0.667460399523 + C 0.916489636005 0.415333304617 0.749899634412 + C 0.001708214162 0.666846062173 0.332414487053 + C 0.918871323983 0.748777247354 0.417161435188 + C 0.000759837415 0.332052218525 0.002060434703 + C 0.919794649654 0.418866457964 0.085862848385 + C 0.001712272262 0.667375731563 0.668414048593 + C 0.915880987198 0.751160478848 0.749413172381 + C 0.000434887798 0.998975011957 0.334863842155 + C 0.914192667710 0.080711136284 0.418630869373 + C 0.998432934587 0.664441046759 0.002272292847 + C 0.916492336702 0.750571706454 0.083362380565 + C 0.998966531127 0.000011812474 0.666137308529 + C 0.916028363574 0.085663239086 0.747907543335 + C 0.998935743639 0.332506383380 0.332268978621 + C 0.917184114006 0.413741367922 0.418688992687 + C 0.334217843684 0.331612100490 0.001781748925 + C 0.251736334041 0.416578969914 0.085012548672 + C 0.332916611966 0.667306703150 0.665480302988 + C 0.251666945080 0.751255737365 0.749826383411 + C 0.332616544459 0.997146915004 0.333271896336 + C 0.247509627745 0.082087386431 0.415103372493 + C 0.333428505005 0.669099846151 0.997896636503 + C 0.248976942050 0.749210556804 0.084239539268 + C 0.330630965653 0.996903941035 0.666019644176 + C 0.250496959551 0.084788508197 0.749916152519 + C 0.334595391148 0.334708673094 0.334121200994 + C 0.250289456371 0.416327652200 0.417331209376 + C 0.332441594684 0.998511663828 0.000172559737 + C 0.248479181766 0.084309706100 0.081330649115 + C 0.334167336234 0.334410744428 0.667425103472 + C 0.248135393043 0.416765458614 0.748414819577 + C 0.332795219692 0.667690878646 0.331300216541 + C 0.250812751027 0.748763193961 0.418869813029 + C 0.665755654427 0.665976616712 0.998776262976 + C 0.581950083167 0.747493465801 0.084042926143 + C 0.666753163156 0.998748072937 0.667411804984 + C 0.583757050666 0.082109930057 0.750121809114 + C 0.667285682963 0.334015165320 0.335973463672 + C 0.583738142821 0.417701281566 0.416901881301 + C 0.670088003243 0.001854269410 0.000453178482 + C 0.582921317545 0.086205709138 0.082281496598 + C 0.666462089874 0.333805163424 0.665696982953 + C 0.583101082263 0.417511910659 0.747362852923 + C 0.665159947674 0.665963356476 0.333598744549 + C 0.583506001405 0.751022336222 0.414720413074 + C 0.664942041716 0.333608337476 0.997900364818 + C 0.583259456813 0.417503535052 0.082657723120 + C 0.668851039639 0.669710674145 0.666475053890 + C 0.584708732711 0.749026680600 0.750085252687 + C 0.665685530979 0.000917233452 0.331209407215 + C 0.584235859912 0.084698663350 0.416501504147 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2e3355592e44540126dfc88d9ccf78d7883e9f02 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 209, + "prefix": "diamond-zg-A7-sc3-209", + "cell": "sc3", + "center": "equil", + "direction": "transverse_02", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1b87213d9ba9bdc01e9e78a758b1b7b83dc9a614 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-209", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-209" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..4f7d476a93561d4e72bd9479713f7eeafc9655d6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-209' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997469793496 0.001820210465 0.996277117719 + C 0.918565227236 0.084724094933 0.084378396167 + C 0.000262352877 0.330720420702 0.668391263084 + C 0.916740188567 0.413731729041 0.750873609963 + C 0.003238958077 0.668252578760 0.334494148237 + C 0.915019071393 0.749187001060 0.416331447345 + C 0.000022995501 0.331233580256 0.002899402972 + C 0.915947158894 0.414827686639 0.083859689889 + C 0.997956042179 0.667223977250 0.666729842179 + C 0.917604980712 0.751051126027 0.750889327619 + C 0.997790913242 0.000085996235 0.330903758373 + C 0.917524462308 0.081570081849 0.416186021403 + C 0.999675443448 0.664219244226 0.999380087250 + C 0.916545594654 0.750988596529 0.082179619045 + C 0.002907321299 0.002937747717 0.667858740787 + C 0.917432110633 0.084365677009 0.750445346428 + C 0.000167201183 0.332305562792 0.335677595320 + C 0.916180799556 0.417018422409 0.413296914839 + C 0.334147166236 0.333160492607 0.002111786602 + C 0.250465924223 0.417864358216 0.083485799286 + C 0.335300733722 0.670060278329 0.665105556068 + C 0.249611911834 0.750744643289 0.750671641089 + C 0.334190913882 0.000481994276 0.333652630142 + C 0.250873215399 0.083288534404 0.418578894883 + C 0.333556929028 0.665113525328 0.000515303527 + C 0.250814604724 0.752849820869 0.082904343958 + C 0.329765100210 0.998259011904 0.666615086478 + C 0.251542528866 0.084444779335 0.749396385277 + C 0.332552460291 0.333135389074 0.332398987807 + C 0.249236338800 0.416311839836 0.416407689391 + C 0.331102158904 0.998401847349 0.001179405852 + C 0.251196272085 0.084030018433 0.084488464702 + C 0.332553338421 0.333017945664 0.665772626183 + C 0.252138798044 0.419059311956 0.749559368172 + C 0.332984962348 0.664485096858 0.333152774315 + C 0.251546992512 0.750232804820 0.418398773991 + C 0.666092355892 0.664368800894 0.001102732450 + C 0.579660574773 0.747781157854 0.083851559946 + C 0.668844433696 0.999618954166 0.666585226227 + C 0.583284872536 0.082749737385 0.748869578413 + C 0.665798720092 0.331295207122 0.334308933027 + C 0.582590114151 0.416572238058 0.414305485534 + C 0.666233223169 0.000696280494 0.999233537969 + C 0.583270544328 0.084587932793 0.081920060266 + C 0.665252780748 0.334357971490 0.665080974471 + C 0.582597744202 0.415806158127 0.749979795613 + C 0.665483508256 0.666740704202 0.334494440575 + C 0.582467646563 0.749680213123 0.415279521488 + C 0.666547396042 0.333556500188 0.000686439437 + C 0.585308341321 0.417426684369 0.084455526761 + C 0.668344934376 0.668224318976 0.666109716562 + C 0.583795727124 0.751367079594 0.750107921929 + C 0.665950864326 0.000797149885 0.332703636014 + C 0.583845243755 0.083167449597 0.415477076844 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ea500c89f99c7275ad1a7bce4689d6b1ff5db2f8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-209' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7cfc144966eada0c7d143795cae39e795aeb5d07 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-209' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997469793496 0.001820210465 0.996277117719 + C 0.918565227236 0.084724094933 0.084378396167 + C 0.000262352877 0.330720420702 0.668391263084 + C 0.916740188567 0.413731729041 0.750873609963 + C 0.003238958077 0.668252578760 0.334494148237 + C 0.915019071393 0.749187001060 0.416331447345 + C 0.000022995501 0.331233580256 0.002899402972 + C 0.915947158894 0.414827686639 0.083859689889 + C 0.997956042179 0.667223977250 0.666729842179 + C 0.917604980712 0.751051126027 0.750889327619 + C 0.997790913242 0.000085996235 0.330903758373 + C 0.917524462308 0.081570081849 0.416186021403 + C 0.999675443448 0.664219244226 0.999380087250 + C 0.916545594654 0.750988596529 0.082179619045 + C 0.002907321299 0.002937747717 0.667858740787 + C 0.917432110633 0.084365677009 0.750445346428 + C 0.000167201183 0.332305562792 0.335677595320 + C 0.916180799556 0.417018422409 0.413296914839 + C 0.334147166236 0.333160492607 0.002111786602 + C 0.250465924223 0.417864358216 0.083485799286 + C 0.335300733722 0.670060278329 0.665105556068 + C 0.249611911834 0.750744643289 0.750671641089 + C 0.334190913882 0.000481994276 0.333652630142 + C 0.250873215399 0.083288534404 0.418578894883 + C 0.333556929028 0.665113525328 0.000515303527 + C 0.250814604724 0.752849820869 0.082904343958 + C 0.329765100210 0.998259011904 0.666615086478 + C 0.251542528866 0.084444779335 0.749396385277 + C 0.332552460291 0.333135389074 0.332398987807 + C 0.249236338800 0.416311839836 0.416407689391 + C 0.331102158904 0.998401847349 0.001179405852 + C 0.251196272085 0.084030018433 0.084488464702 + C 0.332553338421 0.333017945664 0.665772626183 + C 0.252138798044 0.419059311956 0.749559368172 + C 0.332984962348 0.664485096858 0.333152774315 + C 0.251546992512 0.750232804820 0.418398773991 + C 0.666092355892 0.664368800894 0.001102732450 + C 0.579660574773 0.747781157854 0.083851559946 + C 0.668844433696 0.999618954166 0.666585226227 + C 0.583284872536 0.082749737385 0.748869578413 + C 0.665798720092 0.331295207122 0.334308933027 + C 0.582590114151 0.416572238058 0.414305485534 + C 0.666233223169 0.000696280494 0.999233537969 + C 0.583270544328 0.084587932793 0.081920060266 + C 0.665252780748 0.334357971490 0.665080974471 + C 0.582597744202 0.415806158127 0.749979795613 + C 0.665483508256 0.666740704202 0.334494440575 + C 0.582467646563 0.749680213123 0.415279521488 + C 0.666547396042 0.333556500188 0.000686439437 + C 0.585308341321 0.417426684369 0.084455526761 + C 0.668344934376 0.668224318976 0.666109716562 + C 0.583795727124 0.751367079594 0.750107921929 + C 0.665950864326 0.000797149885 0.332703636014 + C 0.583845243755 0.083167449597 0.415477076844 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..42fbe6cd87399c1e84963f75e1b9cf3e386e96df --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 210, + "prefix": "diamond-zg-A7-sc3-210", + "cell": "sc3", + "center": "equil", + "direction": "transverse_02", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3896ed844e4f69f95459fb0c538735bb88801f2d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-210", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-210" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..e98ccbbc96ba63bce4245083aa061df1851ab245 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-210' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002530206504 0.998179789535 0.003722882281 + C 0.914768107037 0.081942570794 0.082288269560 + C 0.999737647123 0.335946245965 0.664942070250 + C 0.916593143827 0.419601601473 0.749126390977 + C 0.996761041923 0.665080754574 0.332172518430 + C 0.918314261000 0.750812996121 0.417001886928 + C 0.999977004499 0.335433086411 0.997100597028 + C 0.917386175379 0.418505645755 0.082806975838 + C 0.002043957821 0.666109356083 0.666603491154 + C 0.915728351682 0.748948871154 0.749110673321 + C 0.002209086758 0.999914003765 0.335762908293 + C 0.915808870086 0.085096581999 0.417147312870 + C 0.000324556552 0.669114089107 0.000619912750 + C 0.916787739619 0.749011402531 0.084487046682 + C 0.997092678701 0.997062252283 0.665474592546 + C 0.915901221761 0.082300986838 0.749554654512 + C 0.999832798817 0.334361103875 0.330989071347 + C 0.917152532838 0.416314908106 0.420036419434 + C 0.332519500430 0.333506174059 0.997888213398 + C 0.249534074837 0.415468972298 0.083180868321 + C 0.331365932945 0.663273055004 0.668227777265 + C 0.250388087226 0.749255353892 0.749328359850 + C 0.332475752785 0.999518005724 0.333014036525 + C 0.249126783662 0.083378129444 0.414754439390 + C 0.333109737639 0.668219808006 0.999484696473 + C 0.249185394336 0.747150176312 0.083762323649 + C 0.336901566457 0.001740988096 0.666718246855 + C 0.248457470194 0.082221884513 0.750603615662 + C 0.334114206375 0.333531277593 0.334267678860 + C 0.250763660260 0.417021490678 0.416925644882 + C 0.335564507763 0.001598152651 0.998820594148 + C 0.248803726975 0.082636645415 0.082178202904 + C 0.334113328246 0.333648721002 0.667560707151 + C 0.247861201017 0.414274018558 0.750440632768 + C 0.333681704319 0.668848236475 0.333513892352 + C 0.248453006549 0.749767192361 0.414934560282 + C 0.667240977441 0.668964532440 0.998897267550 + C 0.587006090954 0.752218839327 0.082815107660 + C 0.664488899637 0.000381045834 0.666748107106 + C 0.583381793191 0.083916926462 0.751130422526 + C 0.667534613241 0.335371459544 0.332357733640 + C 0.584076551576 0.416761092457 0.419027848739 + C 0.667100110164 0.999303719506 0.000766462031 + C 0.583396121399 0.082078731055 0.084746607341 + C 0.668080552585 0.332308695176 0.668252358862 + C 0.584068921525 0.417527172387 0.750020205327 + C 0.667849825077 0.666592629131 0.332172226092 + C 0.584199019164 0.750319784058 0.418053812785 + C 0.666785937292 0.333110166478 0.999313560563 + C 0.581358324406 0.415906646145 0.082211140845 + C 0.664988398957 0.665109014358 0.667223616771 + C 0.582870938603 0.748632917587 0.749892079011 + C 0.667382469007 0.999202850115 0.333963030653 + C 0.582821421972 0.083499214251 0.417856257429 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e18acff87c3d79e60aaafe967b819c7d5ec58860 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-210' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..63f11a428fb0da4cf6145420b4693a7501683890 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-210' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002530206504 0.998179789535 0.003722882281 + C 0.914768107037 0.081942570794 0.082288269560 + C 0.999737647123 0.335946245965 0.664942070250 + C 0.916593143827 0.419601601473 0.749126390977 + C 0.996761041923 0.665080754574 0.332172518430 + C 0.918314261000 0.750812996121 0.417001886928 + C 0.999977004499 0.335433086411 0.997100597028 + C 0.917386175379 0.418505645755 0.082806975838 + C 0.002043957821 0.666109356083 0.666603491154 + C 0.915728351682 0.748948871154 0.749110673321 + C 0.002209086758 0.999914003765 0.335762908293 + C 0.915808870086 0.085096581999 0.417147312870 + C 0.000324556552 0.669114089107 0.000619912750 + C 0.916787739619 0.749011402531 0.084487046682 + C 0.997092678701 0.997062252283 0.665474592546 + C 0.915901221761 0.082300986838 0.749554654512 + C 0.999832798817 0.334361103875 0.330989071347 + C 0.917152532838 0.416314908106 0.420036419434 + C 0.332519500430 0.333506174059 0.997888213398 + C 0.249534074837 0.415468972298 0.083180868321 + C 0.331365932945 0.663273055004 0.668227777265 + C 0.250388087226 0.749255353892 0.749328359850 + C 0.332475752785 0.999518005724 0.333014036525 + C 0.249126783662 0.083378129444 0.414754439390 + C 0.333109737639 0.668219808006 0.999484696473 + C 0.249185394336 0.747150176312 0.083762323649 + C 0.336901566457 0.001740988096 0.666718246855 + C 0.248457470194 0.082221884513 0.750603615662 + C 0.334114206375 0.333531277593 0.334267678860 + C 0.250763660260 0.417021490678 0.416925644882 + C 0.335564507763 0.001598152651 0.998820594148 + C 0.248803726975 0.082636645415 0.082178202904 + C 0.334113328246 0.333648721002 0.667560707151 + C 0.247861201017 0.414274018558 0.750440632768 + C 0.333681704319 0.668848236475 0.333513892352 + C 0.248453006549 0.749767192361 0.414934560282 + C 0.667240977441 0.668964532440 0.998897267550 + C 0.587006090954 0.752218839327 0.082815107660 + C 0.664488899637 0.000381045834 0.666748107106 + C 0.583381793191 0.083916926462 0.751130422526 + C 0.667534613241 0.335371459544 0.332357733640 + C 0.584076551576 0.416761092457 0.419027848739 + C 0.667100110164 0.999303719506 0.000766462031 + C 0.583396121399 0.082078731055 0.084746607341 + C 0.668080552585 0.332308695176 0.668252358862 + C 0.584068921525 0.417527172387 0.750020205327 + C 0.667849825077 0.666592629131 0.332172226092 + C 0.584199019164 0.750319784058 0.418053812785 + C 0.666785937292 0.333110166478 0.999313560563 + C 0.581358324406 0.415906646145 0.082211140845 + C 0.664988398957 0.665109014358 0.667223616771 + C 0.582870938603 0.748632917587 0.749892079011 + C 0.667382469007 0.999202850115 0.333963030653 + C 0.582821421972 0.083499214251 0.417856257429 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4b3df64b5ed7cca379bce9c4e9978950b1e5e0a5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 212, + "prefix": "diamond-zg-A7-sc3-212", + "cell": "sc3", + "center": "equil", + "direction": "transverse_03", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..799f0d81b0e72d2e160044779a358e90d5f55524 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-212", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-212" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..6adef05b88df0529057a4d0464c533c344742a6b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-212' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999528526904 0.998986367041 0.001788464851 + C 0.916499934907 0.082331698610 0.084480126503 + C 0.002277555078 0.334987766504 0.668628729639 + C 0.918798493098 0.417325849684 0.751346912746 + C 0.997484093306 0.665202175742 0.333449294494 + C 0.913633148276 0.747674563921 0.415849670340 + C 0.001765936711 0.334748850312 0.000021932264 + C 0.917582568813 0.417834006812 0.083755904852 + C 0.998776600340 0.666114517540 0.666468410434 + C 0.917256837481 0.750996486024 0.749549490070 + C 0.001848252954 0.997749733940 0.335551394033 + C 0.915896245148 0.083416525372 0.417633104373 + C 0.001411530897 0.666175029836 0.001011509051 + C 0.915249956897 0.749576524576 0.084370413608 + C 0.999528386879 0.998119340462 0.666391369454 + C 0.915062537306 0.083439130413 0.748849345569 + C 0.998610891100 0.335003758636 0.332321133788 + C 0.917008819627 0.418996797524 0.412995694265 + C 0.334271182560 0.335504623056 0.000074571558 + C 0.248147541538 0.415562672567 0.083686523664 + C 0.333288347806 0.665106195724 0.667766405045 + C 0.248255963472 0.750882610691 0.748424423348 + C 0.331698108673 0.000289557022 0.334192114156 + C 0.252308411824 0.083095478054 0.416534084514 + C 0.332548199520 0.665730892700 0.998851480772 + C 0.249496420594 0.749443120239 0.084874655043 + C 0.332409052205 0.999668773885 0.666242250657 + C 0.251178522208 0.083427854934 0.749484891393 + C 0.333371688438 0.334940368716 0.332409123438 + C 0.249628396287 0.416527531776 0.416728579849 + C 0.334282253779 0.999030093319 0.000232014272 + C 0.250466189444 0.082051611945 0.086147027022 + C 0.332867002459 0.332400537701 0.665471182719 + C 0.249836467281 0.415102015461 0.750119776028 + C 0.337358244390 0.669147630235 0.334266609199 + C 0.251122171609 0.750925962072 0.415842685835 + C 0.665977696132 0.666888497636 0.000226989505 + C 0.582201455425 0.750940995357 0.079556501336 + C 0.667610900597 0.003413204346 0.664457438859 + C 0.585529017191 0.083443329247 0.750921718570 + C 0.664820999856 0.333013697661 0.331378279322 + C 0.584778746820 0.416528916694 0.417700622538 + C 0.667376374121 0.001452187105 0.998410071524 + C 0.585871950700 0.084468833621 0.083810343813 + C 0.668242360528 0.335228388751 0.667031106779 + C 0.582312619664 0.416441205334 0.750033602278 + C 0.664243219981 0.664970827763 0.333440931881 + C 0.582908511396 0.751932378784 0.416012141694 + C 0.668396327679 0.334519572302 0.999766531085 + C 0.580419067026 0.415482275143 0.082161293877 + C 0.664749718673 0.663041488679 0.667719097256 + C 0.583576559562 0.747509780744 0.750563532019 + C 0.664259470568 0.000618752950 0.332393303786 + C 0.585970514404 0.082588979593 0.418605204902 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e56fc8baae13e52f26a88812a81874fe42fe86bc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-212' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c260d729c846a2f2005b3c8de240a1adc1aedeb9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-212' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999528526904 0.998986367041 0.001788464851 + C 0.916499934907 0.082331698610 0.084480126503 + C 0.002277555078 0.334987766504 0.668628729639 + C 0.918798493098 0.417325849684 0.751346912746 + C 0.997484093306 0.665202175742 0.333449294494 + C 0.913633148276 0.747674563921 0.415849670340 + C 0.001765936711 0.334748850312 0.000021932264 + C 0.917582568813 0.417834006812 0.083755904852 + C 0.998776600340 0.666114517540 0.666468410434 + C 0.917256837481 0.750996486024 0.749549490070 + C 0.001848252954 0.997749733940 0.335551394033 + C 0.915896245148 0.083416525372 0.417633104373 + C 0.001411530897 0.666175029836 0.001011509051 + C 0.915249956897 0.749576524576 0.084370413608 + C 0.999528386879 0.998119340462 0.666391369454 + C 0.915062537306 0.083439130413 0.748849345569 + C 0.998610891100 0.335003758636 0.332321133788 + C 0.917008819627 0.418996797524 0.412995694265 + C 0.334271182560 0.335504623056 0.000074571558 + C 0.248147541538 0.415562672567 0.083686523664 + C 0.333288347806 0.665106195724 0.667766405045 + C 0.248255963472 0.750882610691 0.748424423348 + C 0.331698108673 0.000289557022 0.334192114156 + C 0.252308411824 0.083095478054 0.416534084514 + C 0.332548199520 0.665730892700 0.998851480772 + C 0.249496420594 0.749443120239 0.084874655043 + C 0.332409052205 0.999668773885 0.666242250657 + C 0.251178522208 0.083427854934 0.749484891393 + C 0.333371688438 0.334940368716 0.332409123438 + C 0.249628396287 0.416527531776 0.416728579849 + C 0.334282253779 0.999030093319 0.000232014272 + C 0.250466189444 0.082051611945 0.086147027022 + C 0.332867002459 0.332400537701 0.665471182719 + C 0.249836467281 0.415102015461 0.750119776028 + C 0.337358244390 0.669147630235 0.334266609199 + C 0.251122171609 0.750925962072 0.415842685835 + C 0.665977696132 0.666888497636 0.000226989505 + C 0.582201455425 0.750940995357 0.079556501336 + C 0.667610900597 0.003413204346 0.664457438859 + C 0.585529017191 0.083443329247 0.750921718570 + C 0.664820999856 0.333013697661 0.331378279322 + C 0.584778746820 0.416528916694 0.417700622538 + C 0.667376374121 0.001452187105 0.998410071524 + C 0.585871950700 0.084468833621 0.083810343813 + C 0.668242360528 0.335228388751 0.667031106779 + C 0.582312619664 0.416441205334 0.750033602278 + C 0.664243219981 0.664970827763 0.333440931881 + C 0.582908511396 0.751932378784 0.416012141694 + C 0.668396327679 0.334519572302 0.999766531085 + C 0.580419067026 0.415482275143 0.082161293877 + C 0.664749718673 0.663041488679 0.667719097256 + C 0.583576559562 0.747509780744 0.750563532019 + C 0.664259470568 0.000618752950 0.332393303786 + C 0.585970514404 0.082588979593 0.418605204902 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..1d87f9dd11dc048fdf33356ab1e8b2a7ea10d502 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 214, + "prefix": "diamond-zg-A7-sc3-214", + "cell": "sc3", + "center": "equil", + "direction": "transverse_04", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9033f5ea66d669a11b42a2e4af23402fde6aefed --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-214", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-214" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..56da440dbb4e9fc5c8daf961ae8e112b8aab47fb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-214' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001730408218 0.999033292886 0.002540745882 + C 0.915163770827 0.083041885291 0.082862192305 + C 0.003227717183 0.334758029984 0.667439135148 + C 0.913972123605 0.414271465842 0.747473498563 + C 0.001119818830 0.667534625600 0.331436648247 + C 0.915370203393 0.749290876890 0.415759834183 + C 0.999941378373 0.334022627252 0.999581505629 + C 0.916975251581 0.418301415579 0.082402603291 + C 0.001940911936 0.669000141518 0.663440820509 + C 0.917794747233 0.749669554607 0.750708384761 + C 0.000815606911 0.998813074802 0.333383320436 + C 0.920576021728 0.084675397688 0.417922486846 + C 0.001249554253 0.669929771325 0.999961968413 + C 0.917911676385 0.752576743425 0.081581048817 + C 0.000914708670 0.998384601691 0.668192565142 + C 0.918982661222 0.086952556965 0.750207209914 + C 0.000584274566 0.334364340575 0.332283281006 + C 0.915100222968 0.417177277871 0.415838353139 + C 0.331500568383 0.332916739916 0.999846435600 + C 0.250561635274 0.415887887629 0.082852175847 + C 0.331413363024 0.664814678115 0.667939430959 + C 0.249416885668 0.749138040943 0.750724560684 + C 0.334952267955 0.001330438780 0.334557656421 + C 0.248455488724 0.082413752337 0.415508350664 + C 0.332763616672 0.667502227665 0.999763842034 + C 0.248448283747 0.749119779624 0.083454582196 + C 0.332103714902 0.000211573356 0.665420217475 + C 0.247801253812 0.082609749765 0.751578170880 + C 0.330374787556 0.332130841600 0.333205109632 + C 0.249438090553 0.415996020156 0.416220305680 + C 0.332812226856 0.001833569508 0.998894913727 + C 0.249790898983 0.082244165449 0.084194271644 + C 0.333961521430 0.334622399504 0.666816720769 + C 0.248457814541 0.417786356564 0.748814955207 + C 0.334470618719 0.668864166881 0.331607146308 + C 0.250349586414 0.749010862520 0.417412403052 + C 0.666671187942 0.665181647218 0.000382032747 + C 0.582558491265 0.749213774496 0.084213376480 + C 0.665589917409 0.999146984916 0.667417038255 + C 0.582555367002 0.080598118421 0.751185026415 + C 0.666671721283 0.333624577426 0.332620616563 + C 0.583941761901 0.416344244459 0.416952480034 + C 0.669131225556 0.000478790844 0.003663347781 + C 0.584967020065 0.085513336780 0.083305904482 + C 0.669241796823 0.333943986541 0.668895240552 + C 0.581565021983 0.415524173237 0.747803404254 + C 0.665219907342 0.663403610768 0.333393423590 + C 0.583268081971 0.749034079950 0.416784741100 + C 0.666086032476 0.330140779600 0.001657044398 + C 0.581534421840 0.417299576939 0.083935968899 + C 0.665979968853 0.667681131931 0.666508435858 + C 0.584406689762 0.748741211397 0.750208200973 + C 0.667382573459 0.001413317442 0.332863587408 + C 0.582785122110 0.082485692290 0.416383289068 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..04272376c46f3a3cda0f607771c257869e397c5c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-214' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b15107092de44b7e8a9cd17b1171908b825844d7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-214' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001730408218 0.999033292886 0.002540745882 + C 0.915163770827 0.083041885291 0.082862192305 + C 0.003227717183 0.334758029984 0.667439135148 + C 0.913972123605 0.414271465842 0.747473498563 + C 0.001119818830 0.667534625600 0.331436648247 + C 0.915370203393 0.749290876890 0.415759834183 + C 0.999941378373 0.334022627252 0.999581505629 + C 0.916975251581 0.418301415579 0.082402603291 + C 0.001940911936 0.669000141518 0.663440820509 + C 0.917794747233 0.749669554607 0.750708384761 + C 0.000815606911 0.998813074802 0.333383320436 + C 0.920576021728 0.084675397688 0.417922486846 + C 0.001249554253 0.669929771325 0.999961968413 + C 0.917911676385 0.752576743425 0.081581048817 + C 0.000914708670 0.998384601691 0.668192565142 + C 0.918982661222 0.086952556965 0.750207209914 + C 0.000584274566 0.334364340575 0.332283281006 + C 0.915100222968 0.417177277871 0.415838353139 + C 0.331500568383 0.332916739916 0.999846435600 + C 0.250561635274 0.415887887629 0.082852175847 + C 0.331413363024 0.664814678115 0.667939430959 + C 0.249416885668 0.749138040943 0.750724560684 + C 0.334952267955 0.001330438780 0.334557656421 + C 0.248455488724 0.082413752337 0.415508350664 + C 0.332763616672 0.667502227665 0.999763842034 + C 0.248448283747 0.749119779624 0.083454582196 + C 0.332103714902 0.000211573356 0.665420217475 + C 0.247801253812 0.082609749765 0.751578170880 + C 0.330374787556 0.332130841600 0.333205109632 + C 0.249438090553 0.415996020156 0.416220305680 + C 0.332812226856 0.001833569508 0.998894913727 + C 0.249790898983 0.082244165449 0.084194271644 + C 0.333961521430 0.334622399504 0.666816720769 + C 0.248457814541 0.417786356564 0.748814955207 + C 0.334470618719 0.668864166881 0.331607146308 + C 0.250349586414 0.749010862520 0.417412403052 + C 0.666671187942 0.665181647218 0.000382032747 + C 0.582558491265 0.749213774496 0.084213376480 + C 0.665589917409 0.999146984916 0.667417038255 + C 0.582555367002 0.080598118421 0.751185026415 + C 0.666671721283 0.333624577426 0.332620616563 + C 0.583941761901 0.416344244459 0.416952480034 + C 0.669131225556 0.000478790844 0.003663347781 + C 0.584967020065 0.085513336780 0.083305904482 + C 0.669241796823 0.333943986541 0.668895240552 + C 0.581565021983 0.415524173237 0.747803404254 + C 0.665219907342 0.663403610768 0.333393423590 + C 0.583268081971 0.749034079950 0.416784741100 + C 0.666086032476 0.330140779600 0.001657044398 + C 0.581534421840 0.417299576939 0.083935968899 + C 0.665979968853 0.667681131931 0.666508435858 + C 0.584406689762 0.748741211397 0.750208200973 + C 0.667382573459 0.001413317442 0.332863587408 + C 0.582785122110 0.082485692290 0.416383289068 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..d5f09a00739827a567d5ded0d670294bd4227984 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 215, + "prefix": "diamond-zg-A7-sc3-215", + "cell": "sc3", + "center": "equil", + "direction": "transverse_05", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..75fec6240bd6ba5c7487400412d26eb9b5f44745 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-215", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-215" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..0913479ba7d80b033cf40183e3b1a37327c02f01 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-215' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002471213870 0.000026962769 0.002477685051 + C 0.917243948326 0.082097310565 0.085314124302 + C 0.998957662938 0.333003657244 0.666766010416 + C 0.914835082887 0.415082823193 0.750127117254 + C 0.998020675043 0.663870670156 0.334266381368 + C 0.916069121686 0.750882663449 0.415896706555 + C 0.001432096173 0.332334291162 0.002538556151 + C 0.915620397093 0.416934457202 0.083761534687 + C 0.000243348114 0.666375101849 0.664597754707 + C 0.916004636219 0.750603609189 0.749280825277 + C 0.998193070043 0.000696214861 0.329244436296 + C 0.915604209160 0.083961761002 0.416364534060 + C 0.001685366429 0.666268485370 0.999130631350 + C 0.917003384820 0.750321091035 0.083824507206 + C 0.999434596323 0.000345571478 0.665629864638 + C 0.916510679183 0.081934975714 0.749669710428 + C 0.999905850392 0.333283966172 0.334200621158 + C 0.916179480292 0.419492213802 0.416346906236 + C 0.332995957536 0.334678743181 0.999485810203 + C 0.248823940098 0.416078401398 0.081711660880 + C 0.334074014206 0.667988731797 0.666749213696 + C 0.249893999250 0.750646072146 0.748909097491 + C 0.334034235333 0.001634696388 0.332840198525 + C 0.250073533828 0.084411582224 0.417019023007 + C 0.331442166554 0.663966036852 0.000864754959 + C 0.250295830147 0.750262227104 0.085136018665 + C 0.334167619165 0.001728379534 0.664512819167 + C 0.249547420315 0.083259256725 0.749842874482 + C 0.332472016876 0.332554014444 0.333985559113 + C 0.248785621201 0.414038720895 0.417054363918 + C 0.333945747720 0.999220219445 0.998764879033 + C 0.252717186722 0.082551766632 0.086676546524 + C 0.333182498085 0.332405249378 0.667797161505 + C 0.252374472569 0.417279623986 0.751637330657 + C 0.333142068402 0.666147064022 0.331570839814 + C 0.252260736695 0.750729440550 0.417132294400 + C 0.667586890247 0.666797255011 0.999711027519 + C 0.580717959678 0.751955019514 0.081381257083 + C 0.667700675333 0.001720671368 0.666207852722 + C 0.584090613999 0.082060849671 0.748930281836 + C 0.666372178945 0.332374958614 0.334097069634 + C 0.584490035978 0.415498157911 0.419682898732 + C 0.665224424713 0.999922699774 0.999256314447 + C 0.583957170997 0.080294925602 0.085967765273 + C 0.665949681470 0.330166302197 0.668682462448 + C 0.585091219938 0.416093000982 0.749206332314 + C 0.666537183413 0.668717675898 0.334123576834 + C 0.583824135887 0.751037554492 0.416970264825 + C 0.664838638318 0.334393374186 0.998429780560 + C 0.580186796791 0.416173600495 0.081857721070 + C 0.667521326308 0.668372292615 0.666487686514 + C 0.582727267711 0.749227196454 0.749761805555 + C 0.668604879524 0.004393253091 0.332433004577 + C 0.584935027191 0.083705123973 0.415684554746 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ccefe564b328f06390583d155bbe26e415ec6808 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-215' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0d84c17aaf261fe2e23d454932d0c44642cf7930 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-215' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002471213870 0.000026962769 0.002477685051 + C 0.917243948326 0.082097310565 0.085314124302 + C 0.998957662938 0.333003657244 0.666766010416 + C 0.914835082887 0.415082823193 0.750127117254 + C 0.998020675043 0.663870670156 0.334266381368 + C 0.916069121686 0.750882663449 0.415896706555 + C 0.001432096173 0.332334291162 0.002538556151 + C 0.915620397093 0.416934457202 0.083761534687 + C 0.000243348114 0.666375101849 0.664597754707 + C 0.916004636219 0.750603609189 0.749280825277 + C 0.998193070043 0.000696214861 0.329244436296 + C 0.915604209160 0.083961761002 0.416364534060 + C 0.001685366429 0.666268485370 0.999130631350 + C 0.917003384820 0.750321091035 0.083824507206 + C 0.999434596323 0.000345571478 0.665629864638 + C 0.916510679183 0.081934975714 0.749669710428 + C 0.999905850392 0.333283966172 0.334200621158 + C 0.916179480292 0.419492213802 0.416346906236 + C 0.332995957536 0.334678743181 0.999485810203 + C 0.248823940098 0.416078401398 0.081711660880 + C 0.334074014206 0.667988731797 0.666749213696 + C 0.249893999250 0.750646072146 0.748909097491 + C 0.334034235333 0.001634696388 0.332840198525 + C 0.250073533828 0.084411582224 0.417019023007 + C 0.331442166554 0.663966036852 0.000864754959 + C 0.250295830147 0.750262227104 0.085136018665 + C 0.334167619165 0.001728379534 0.664512819167 + C 0.249547420315 0.083259256725 0.749842874482 + C 0.332472016876 0.332554014444 0.333985559113 + C 0.248785621201 0.414038720895 0.417054363918 + C 0.333945747720 0.999220219445 0.998764879033 + C 0.252717186722 0.082551766632 0.086676546524 + C 0.333182498085 0.332405249378 0.667797161505 + C 0.252374472569 0.417279623986 0.751637330657 + C 0.333142068402 0.666147064022 0.331570839814 + C 0.252260736695 0.750729440550 0.417132294400 + C 0.667586890247 0.666797255011 0.999711027519 + C 0.580717959678 0.751955019514 0.081381257083 + C 0.667700675333 0.001720671368 0.666207852722 + C 0.584090613999 0.082060849671 0.748930281836 + C 0.666372178945 0.332374958614 0.334097069634 + C 0.584490035978 0.415498157911 0.419682898732 + C 0.665224424713 0.999922699774 0.999256314447 + C 0.583957170997 0.080294925602 0.085967765273 + C 0.665949681470 0.330166302197 0.668682462448 + C 0.585091219938 0.416093000982 0.749206332314 + C 0.666537183413 0.668717675898 0.334123576834 + C 0.583824135887 0.751037554492 0.416970264825 + C 0.664838638318 0.334393374186 0.998429780560 + C 0.580186796791 0.416173600495 0.081857721070 + C 0.667521326308 0.668372292615 0.666487686514 + C 0.582727267711 0.749227196454 0.749761805555 + C 0.668604879524 0.004393253091 0.332433004577 + C 0.584935027191 0.083705123973 0.415684554746 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..315f4163ca558dc82690f88393c845cecb9a78d6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 216, + "prefix": "diamond-zg-A7-sc3-216", + "cell": "sc3", + "center": "equil", + "direction": "transverse_05", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f215d3bb1e18fa9aceed27833e48ada775d700f0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-216", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-216" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..14659a16bc4e175631c051066e76009b23561d96 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-216' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997528786130 0.999973037231 0.997522314949 + C 0.916089385947 0.084569355162 0.081352541425 + C 0.001042337062 0.333663009423 0.666567322918 + C 0.918498249507 0.418250507321 0.749872883686 + C 0.001979324957 0.669462663177 0.332400285299 + C 0.917264210708 0.749117333732 0.417436627718 + C 0.998567903827 0.334332375504 0.997461443849 + C 0.917712937180 0.416398875192 0.082905131040 + C 0.999756651886 0.666958231484 0.668735578626 + C 0.917328696175 0.749396387992 0.750719175662 + C 0.001806929957 0.999303785139 0.337422230371 + C 0.917729123233 0.082704902846 0.416968800213 + C 0.998314633571 0.667064847963 0.000869368650 + C 0.916329949453 0.749678908026 0.082842158521 + C 0.000565403677 0.999654428522 0.667703468695 + C 0.916822653211 0.084731688133 0.750330290511 + C 0.000094149608 0.333382700495 0.332466045509 + C 0.917153852101 0.413841116712 0.416986428037 + C 0.333670709131 0.331987923486 0.000514189797 + C 0.251176058963 0.417254929116 0.084955006726 + C 0.332592652461 0.665344601536 0.666584119638 + C 0.250105999811 0.749353925035 0.751090903449 + C 0.332632431333 0.998365303612 0.333826468141 + C 0.249926465232 0.082255081624 0.416314311266 + C 0.335224500113 0.669367296481 0.999135245041 + C 0.249704168914 0.749737770077 0.081530648941 + C 0.332499047501 0.998271620466 0.668820514166 + C 0.250452578745 0.083407407123 0.750157126458 + C 0.334194649790 0.334112652223 0.332681107553 + C 0.251214377859 0.419294609620 0.416278970355 + C 0.332720918946 0.000779780555 0.001235120967 + C 0.247282812339 0.084114897215 0.079990121083 + C 0.333484168582 0.334261417289 0.665536171828 + C 0.247625526492 0.416053706528 0.748362670283 + C 0.333524598265 0.667186269311 0.335095826853 + C 0.247739262365 0.749270556631 0.416201039873 + C 0.665746443086 0.666536078322 0.000288972481 + C 0.585948706049 0.748044977667 0.085285410523 + C 0.665632658000 0.998279328632 0.667125480612 + C 0.582576051728 0.084605814177 0.751069719104 + C 0.666961154388 0.334291708053 0.332569597033 + C 0.582176629749 0.417835172603 0.413650435541 + C 0.668108908620 0.000077300226 0.000743685553 + C 0.582709494730 0.086371738246 0.080698902333 + C 0.667383651863 0.336500364470 0.664650870885 + C 0.581575445789 0.417240329532 0.750793668626 + C 0.666796149920 0.664615657435 0.332543089833 + C 0.582842529840 0.748962442689 0.416363069448 + C 0.668494695016 0.332273292481 0.001570219440 + C 0.586479868936 0.417159730019 0.084808946536 + C 0.665812007025 0.664961040719 0.666845646819 + C 0.583939398016 0.750772800727 0.750238195384 + C 0.664728453809 0.995606746909 0.334233662090 + C 0.581731638536 0.082961539874 0.417648779527 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..55be82586a524ea472b1a23eeca6ea4266c0512f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-216' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..13b87f47842ceb4750a4b11deabbb3ef003380ff --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-216' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997528786130 0.999973037231 0.997522314949 + C 0.916089385947 0.084569355162 0.081352541425 + C 0.001042337062 0.333663009423 0.666567322918 + C 0.918498249507 0.418250507321 0.749872883686 + C 0.001979324957 0.669462663177 0.332400285299 + C 0.917264210708 0.749117333732 0.417436627718 + C 0.998567903827 0.334332375504 0.997461443849 + C 0.917712937180 0.416398875192 0.082905131040 + C 0.999756651886 0.666958231484 0.668735578626 + C 0.917328696175 0.749396387992 0.750719175662 + C 0.001806929957 0.999303785139 0.337422230371 + C 0.917729123233 0.082704902846 0.416968800213 + C 0.998314633571 0.667064847963 0.000869368650 + C 0.916329949453 0.749678908026 0.082842158521 + C 0.000565403677 0.999654428522 0.667703468695 + C 0.916822653211 0.084731688133 0.750330290511 + C 0.000094149608 0.333382700495 0.332466045509 + C 0.917153852101 0.413841116712 0.416986428037 + C 0.333670709131 0.331987923486 0.000514189797 + C 0.251176058963 0.417254929116 0.084955006726 + C 0.332592652461 0.665344601536 0.666584119638 + C 0.250105999811 0.749353925035 0.751090903449 + C 0.332632431333 0.998365303612 0.333826468141 + C 0.249926465232 0.082255081624 0.416314311266 + C 0.335224500113 0.669367296481 0.999135245041 + C 0.249704168914 0.749737770077 0.081530648941 + C 0.332499047501 0.998271620466 0.668820514166 + C 0.250452578745 0.083407407123 0.750157126458 + C 0.334194649790 0.334112652223 0.332681107553 + C 0.251214377859 0.419294609620 0.416278970355 + C 0.332720918946 0.000779780555 0.001235120967 + C 0.247282812339 0.084114897215 0.079990121083 + C 0.333484168582 0.334261417289 0.665536171828 + C 0.247625526492 0.416053706528 0.748362670283 + C 0.333524598265 0.667186269311 0.335095826853 + C 0.247739262365 0.749270556631 0.416201039873 + C 0.665746443086 0.666536078322 0.000288972481 + C 0.585948706049 0.748044977667 0.085285410523 + C 0.665632658000 0.998279328632 0.667125480612 + C 0.582576051728 0.084605814177 0.751069719104 + C 0.666961154388 0.334291708053 0.332569597033 + C 0.582176629749 0.417835172603 0.413650435541 + C 0.668108908620 0.000077300226 0.000743685553 + C 0.582709494730 0.086371738246 0.080698902333 + C 0.667383651863 0.336500364470 0.664650870885 + C 0.581575445789 0.417240329532 0.750793668626 + C 0.666796149920 0.664615657435 0.332543089833 + C 0.582842529840 0.748962442689 0.416363069448 + C 0.668494695016 0.332273292481 0.001570219440 + C 0.586479868936 0.417159730019 0.084808946536 + C 0.665812007025 0.664961040719 0.666845646819 + C 0.583939398016 0.750772800727 0.750238195384 + C 0.664728453809 0.995606746909 0.334233662090 + C 0.581731638536 0.082961539874 0.417648779527 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..aa5cd707ec67a85e0a843131f4933eb5ca5c198e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-217", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-217" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..638b34d3c0af8fb254b0d905ee12a8684c4ad968 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-217' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000252375616 0.998426787787 0.998021523152 + C 0.910587688841 0.083166574435 0.084564143074 + C 0.005716621125 0.341079339250 0.669819543491 + C 0.917568228363 0.411810362367 0.755757030624 + C 0.005029404795 0.659567845378 0.342546222796 + C 0.913434398654 0.754861606800 0.415139912703 + C 0.004501663576 0.331780734669 0.002260105971 + C 0.912856083857 0.407145604651 0.089774561035 + C 0.988560414520 0.665143459991 0.671952095258 + C 0.909202128960 0.748365511514 0.748577867290 + C 0.998811371462 0.003273413965 0.330113163255 + C 0.912793544630 0.082467050569 0.415234745417 + C 0.995941088782 0.674830897081 0.994735409368 + C 0.912248666215 0.752222542034 0.084883878839 + C 0.995584130358 0.991807859082 0.672330100360 + C 0.922111513719 0.098016883528 0.743402026071 + C 0.004083667629 0.328064200071 0.335888545094 + C 0.915855895721 0.420341912772 0.409800925971 + C 0.339472988917 0.337623588623 0.999363965853 + C 0.259119415358 0.418800402882 0.081513276415 + C 0.326825128123 0.669471705155 0.659114209426 + C 0.246487911949 0.747901814142 0.739827988274 + C 0.324172231881 0.993615864324 0.320433364246 + C 0.248697677220 0.083741843749 0.413403948199 + C 0.333880174637 0.671194380132 0.992402729967 + C 0.246347078136 0.742859411591 0.077821617124 + C 0.336602465700 0.003620149923 0.671582206915 + C 0.249977460166 0.074021814956 0.759501187139 + C 0.336665306058 0.334269724628 0.329843460198 + C 0.252562644555 0.415734163225 0.427305613034 + C 0.331746359447 0.994205483750 0.999649544420 + C 0.248663640690 0.074449251021 0.083029208563 + C 0.340054369317 0.340043002359 0.665420640083 + C 0.259604280076 0.429230159487 0.748186872335 + C 0.332967693251 0.665046786082 0.335667911793 + C 0.256918129652 0.749809002560 0.419587764399 + C 0.664523014277 0.669798476458 0.998698757554 + C 0.585212897055 0.751511811174 0.084717847810 + C 0.674072561547 0.996007475540 0.668763821313 + C 0.585873895539 0.082764476233 0.758373724695 + C 0.670314333159 0.335564061322 0.329406642350 + C 0.581852216484 0.410879198929 0.419150706813 + C 0.660136680379 0.994012270984 0.998998468728 + C 0.587467460734 0.087855948541 0.087620901997 + C 0.667663120683 0.330452383021 0.677738241373 + C 0.587857794809 0.418400889205 0.753032274247 + C 0.669291503956 0.663403668456 0.328185008872 + C 0.582204185143 0.743430470431 0.414516918427 + C 0.666883175747 0.337195992732 0.004347556459 + C 0.572507668342 0.420617869818 0.073968194815 + C 0.661108154315 0.669502515598 0.667857473247 + C 0.581572410829 0.756266670898 0.745420923222 + C 0.665138010864 0.000992350347 0.334861146468 + C 0.590413633560 0.083320741586 0.415887385006 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c54bfbd793fc68d20dd43cbb730ae4762d52afbe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-217' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000252375616 0.998426787787 0.998021523152 + C 0.910587688841 0.083166574435 0.084564143074 + C 0.005716621125 0.341079339250 0.669819543491 + C 0.917568228363 0.411810362367 0.755757030624 + C 0.005029404795 0.659567845378 0.342546222796 + C 0.913434398654 0.754861606800 0.415139912703 + C 0.004501663576 0.331780734669 0.002260105971 + C 0.912856083857 0.407145604651 0.089774561035 + C 0.988560414520 0.665143459991 0.671952095258 + C 0.909202128960 0.748365511514 0.748577867290 + C 0.998811371462 0.003273413965 0.330113163255 + C 0.912793544630 0.082467050569 0.415234745417 + C 0.995941088782 0.674830897081 0.994735409368 + C 0.912248666215 0.752222542034 0.084883878839 + C 0.995584130358 0.991807859082 0.672330100360 + C 0.922111513719 0.098016883528 0.743402026071 + C 0.004083667629 0.328064200071 0.335888545094 + C 0.915855895721 0.420341912772 0.409800925971 + C 0.339472988917 0.337623588623 0.999363965853 + C 0.259119415358 0.418800402882 0.081513276415 + C 0.326825128123 0.669471705155 0.659114209426 + C 0.246487911949 0.747901814142 0.739827988274 + C 0.324172231881 0.993615864324 0.320433364246 + C 0.248697677220 0.083741843749 0.413403948199 + C 0.333880174637 0.671194380132 0.992402729967 + C 0.246347078136 0.742859411591 0.077821617124 + C 0.336602465700 0.003620149923 0.671582206915 + C 0.249977460166 0.074021814956 0.759501187139 + C 0.336665306058 0.334269724628 0.329843460198 + C 0.252562644555 0.415734163225 0.427305613034 + C 0.331746359447 0.994205483750 0.999649544420 + C 0.248663640690 0.074449251021 0.083029208563 + C 0.340054369317 0.340043002359 0.665420640083 + C 0.259604280076 0.429230159487 0.748186872335 + C 0.332967693251 0.665046786082 0.335667911793 + C 0.256918129652 0.749809002560 0.419587764399 + C 0.664523014277 0.669798476458 0.998698757554 + C 0.585212897055 0.751511811174 0.084717847810 + C 0.674072561547 0.996007475540 0.668763821313 + C 0.585873895539 0.082764476233 0.758373724695 + C 0.670314333159 0.335564061322 0.329406642350 + C 0.581852216484 0.410879198929 0.419150706813 + C 0.660136680379 0.994012270984 0.998998468728 + C 0.587467460734 0.087855948541 0.087620901997 + C 0.667663120683 0.330452383021 0.677738241373 + C 0.587857794809 0.418400889205 0.753032274247 + C 0.669291503956 0.663403668456 0.328185008872 + C 0.582204185143 0.743430470431 0.414516918427 + C 0.666883175747 0.337195992732 0.004347556459 + C 0.572507668342 0.420617869818 0.073968194815 + C 0.661108154315 0.669502515598 0.667857473247 + C 0.581572410829 0.756266670898 0.745420923222 + C 0.665138010864 0.000992350347 0.334861146468 + C 0.590413633560 0.083320741586 0.415887385006 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..1e7302b070b2109fa2b1a1d8083c587858565882 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 218, + "prefix": "diamond-zg-A7-sc3-218", + "cell": "sc3", + "center": "ZG", + "direction": "zg_axis", + "delta_rms_ang": 0.01, + "actual_rms_from_center_ang": 0.01, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e2c3b1479833c6525f61ea60943d4c5024ca4259 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-218", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-218" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..a7963e6ba2ddd712967b08c9c60565988ec66c97 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-218' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000341170643 0.997873488454 0.997325575963 + C 0.908449441276 0.083107992745 0.084997056957 + C 0.007727454888 0.343804058487 0.670928540921 + C 0.917885373615 0.410102241669 0.757782034403 + C 0.006798511424 0.657070922782 0.345786819003 + C 0.912297476584 0.756571744222 0.414602858077 + C 0.006085138160 0.331234686116 0.003055072825 + C 0.911515740244 0.403796663308 0.092040230262 + C 0.984536582816 0.664607750018 0.673811214018 + C 0.906576513476 0.747790658856 0.748077613006 + C 0.998393295814 0.004424906858 0.328980452658 + C 0.911431203285 0.082162412921 0.414731048032 + C 0.994513396255 0.677702726048 0.992883577441 + C 0.910694664517 0.753004392741 0.085429259215 + C 0.994030878333 0.988926363231 0.674322181749 + C 0.924026751597 0.103181872247 0.741081178750 + C 0.005520112875 0.326210867016 0.336787314891 + C 0.915570730981 0.421634749908 0.407385892162 + C 0.341632624307 0.339132753661 0.999140220520 + C 0.262327176167 0.419551016628 0.080873052992 + C 0.324535900747 0.670458447798 0.656457624447 + C 0.245252563673 0.747163856750 0.736249979451 + C 0.320949852922 0.991370331133 0.315895801390 + C 0.248239609988 0.083885612358 0.412256271116 + C 0.334072547451 0.672787070666 0.989730382167 + C 0.245062191814 0.740347797978 0.075882859045 + C 0.337752399601 0.004893606579 0.673311218102 + C 0.249969554331 0.070746580550 0.762843191380 + C 0.337837343945 0.334599173910 0.328615882025 + C 0.253464072779 0.415406232571 0.431047822081 + C 0.331188166523 0.992167348154 0.999526250845 + C 0.248193601169 0.071324366498 0.082922211604 + C 0.342418504238 0.342403191919 0.664982330984 + C 0.262982591196 0.433649421756 0.747549086265 + C 0.332839102344 0.664477071231 0.336489074215 + C 0.259351592089 0.749741895336 0.420615233777 + C 0.663769010670 0.670900160331 0.998241026373 + C 0.585874052797 0.752043663882 0.085204826733 + C 0.676677594380 0.994603187384 0.669501470326 + C 0.586767556335 0.082564457538 0.761319146007 + C 0.671597415773 0.336348791259 0.328025414269 + C 0.581331258752 0.408843543130 0.420024441955 + C 0.657839791547 0.991906173138 0.998646160425 + C 0.588921655282 0.089446846267 0.089129025119 + C 0.668013643976 0.329439089115 0.681632626842 + C 0.589449288679 0.419010974719 0.754098849768 + C 0.670214808199 0.662255989873 0.326374073365 + C 0.581807031768 0.741119725761 0.413760726661 + C 0.666959354782 0.338554751668 0.005876780347 + C 0.568699782254 0.422007774359 0.070674002222 + C 0.659152979729 0.670500095761 0.668276315923 + C 0.580953031952 0.758471037143 0.743810219421 + C 0.664600331224 0.001341483128 0.335398530607 + C 0.592904139211 0.083316388250 0.415613252447 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8439cdb94de2209bd82ccc9f044fdf06865bc2d3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-218' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1a38916174960dc78d2e6c83c085604ee3a80659 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-218' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000341170643 0.997873488454 0.997325575963 + C 0.908449441276 0.083107992745 0.084997056957 + C 0.007727454888 0.343804058487 0.670928540921 + C 0.917885373615 0.410102241669 0.757782034403 + C 0.006798511424 0.657070922782 0.345786819003 + C 0.912297476584 0.756571744222 0.414602858077 + C 0.006085138160 0.331234686116 0.003055072825 + C 0.911515740244 0.403796663308 0.092040230262 + C 0.984536582816 0.664607750018 0.673811214018 + C 0.906576513476 0.747790658856 0.748077613006 + C 0.998393295814 0.004424906858 0.328980452658 + C 0.911431203285 0.082162412921 0.414731048032 + C 0.994513396255 0.677702726048 0.992883577441 + C 0.910694664517 0.753004392741 0.085429259215 + C 0.994030878333 0.988926363231 0.674322181749 + C 0.924026751597 0.103181872247 0.741081178750 + C 0.005520112875 0.326210867016 0.336787314891 + C 0.915570730981 0.421634749908 0.407385892162 + C 0.341632624307 0.339132753661 0.999140220520 + C 0.262327176167 0.419551016628 0.080873052992 + C 0.324535900747 0.670458447798 0.656457624447 + C 0.245252563673 0.747163856750 0.736249979451 + C 0.320949852922 0.991370331133 0.315895801390 + C 0.248239609988 0.083885612358 0.412256271116 + C 0.334072547451 0.672787070666 0.989730382167 + C 0.245062191814 0.740347797978 0.075882859045 + C 0.337752399601 0.004893606579 0.673311218102 + C 0.249969554331 0.070746580550 0.762843191380 + C 0.337837343945 0.334599173910 0.328615882025 + C 0.253464072779 0.415406232571 0.431047822081 + C 0.331188166523 0.992167348154 0.999526250845 + C 0.248193601169 0.071324366498 0.082922211604 + C 0.342418504238 0.342403191919 0.664982330984 + C 0.262982591196 0.433649421756 0.747549086265 + C 0.332839102344 0.664477071231 0.336489074215 + C 0.259351592089 0.749741895336 0.420615233777 + C 0.663769010670 0.670900160331 0.998241026373 + C 0.585874052797 0.752043663882 0.085204826733 + C 0.676677594380 0.994603187384 0.669501470326 + C 0.586767556335 0.082564457538 0.761319146007 + C 0.671597415773 0.336348791259 0.328025414269 + C 0.581331258752 0.408843543130 0.420024441955 + C 0.657839791547 0.991906173138 0.998646160425 + C 0.588921655282 0.089446846267 0.089129025119 + C 0.668013643976 0.329439089115 0.681632626842 + C 0.589449288679 0.419010974719 0.754098849768 + C 0.670214808199 0.662255989873 0.326374073365 + C 0.581807031768 0.741119725761 0.413760726661 + C 0.666959354782 0.338554751668 0.005876780347 + C 0.568699782254 0.422007774359 0.070674002222 + C 0.659152979729 0.670500095761 0.668276315923 + C 0.580953031952 0.758471037143 0.743810219421 + C 0.664600331224 0.001341483128 0.335398530607 + C 0.592904139211 0.083316388250 0.415613252447 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..35bfda9de18e8cf5b20cf3884b209f1dcceeb95f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 219, + "prefix": "diamond-zg-A7-sc3-219", + "cell": "sc3", + "center": "ZG", + "direction": "zg_axis", + "delta_rms_ang": -0.02, + "actual_rms_from_center_ang": 0.02, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4867c24eb9fa898c29d738414ac5889c30765d66 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-219", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-219" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..8e7222eb0e63e2b886dff69ae9d3f145687d0e3a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-219' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000207978103 0.998703437453 0.998369496747 + C 0.911656812624 0.083195865280 0.084347686133 + C 0.004711204243 0.339716979631 0.669265044776 + C 0.917409655737 0.412664422716 0.754744528734 + C 0.004144851480 0.660816306677 0.340925924693 + C 0.914002859689 0.754006538090 0.415408440016 + C 0.003709926283 0.332053758946 0.001862622543 + C 0.913526255663 0.408820075322 0.088641726421 + C 0.990572330373 0.665411314977 0.671022535878 + C 0.910514936702 0.748652937843 0.748827994432 + C 0.999020409286 0.002697667519 0.330679518554 + C 0.913474715302 0.082619369393 0.415486594110 + C 0.996654935046 0.673394982597 0.995661325332 + C 0.913025667065 0.751831616681 0.084611188652 + C 0.996360756370 0.993248607008 0.671334059665 + C 0.921153894781 0.095434389169 0.744562449731 + C 0.003365445006 0.328990866598 0.335439160196 + C 0.915998478091 0.419695494204 0.411008442875 + C 0.338393171222 0.336869006104 0.999475838520 + C 0.257515534953 0.418425096009 0.081833388127 + C 0.327969741812 0.668978333834 0.660442501916 + C 0.247105586087 0.748270792838 0.741616992685 + C 0.325783421361 0.994738630919 0.322702145674 + C 0.248926710836 0.083669959445 0.413977786741 + C 0.333783988231 0.670398034866 0.993738903867 + C 0.246989521296 0.744115218397 0.078790996164 + C 0.336027498749 0.002983421596 0.670717701322 + C 0.249981413083 0.075659432159 0.757830185018 + C 0.336079287115 0.334104999986 0.330457249284 + C 0.252111930444 0.415898128553 0.425434508510 + C 0.332025455908 0.995224551548 0.999711191207 + C 0.248898660451 0.076011693283 0.083082707043 + C 0.338872301856 0.338862907579 0.665639794632 + C 0.257915124516 0.427020528352 0.748505765371 + C 0.333031988705 0.665331643507 0.335257330583 + C 0.255701398433 0.749842556172 0.419074029711 + C 0.664900016080 0.669247634521 0.998927623144 + C 0.584882319183 0.751245884820 0.084474358349 + C 0.672770045131 0.996709619618 0.668394996806 + C 0.585427065141 0.082864485580 0.756901014039 + C 0.669672791852 0.335171696354 0.330097256391 + C 0.582112695350 0.411897026828 0.418713839243 + C 0.661285124795 0.995065319907 0.999174622880 + C 0.586740363461 0.087060499678 0.086866840436 + C 0.667487859036 0.330959029975 0.675791048639 + C 0.587062047873 0.418095846448 0.752498986486 + C 0.668829851835 0.663977507747 0.329090476625 + C 0.582402761831 0.744585842767 0.414895014309 + C 0.666845086229 0.336516613264 0.003582944515 + C 0.574411611386 0.419922917547 0.075615291111 + C 0.662085741608 0.669003725517 0.667648051909 + C 0.581882100268 0.755164487776 0.746226275123 + C 0.665406850684 0.000817783957 0.334592454399 + C 0.589168380734 0.083322918254 0.416024451285 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a8fea6cbc6fc0c9ddfdf299b7075a8bca61c2e08 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-219' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d6a61a51b1ee02b6d5bbdd3f67006b4bb6945f71 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-219' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000207978103 0.998703437453 0.998369496747 + C 0.911656812624 0.083195865280 0.084347686133 + C 0.004711204243 0.339716979631 0.669265044776 + C 0.917409655737 0.412664422716 0.754744528734 + C 0.004144851480 0.660816306677 0.340925924693 + C 0.914002859689 0.754006538090 0.415408440016 + C 0.003709926283 0.332053758946 0.001862622543 + C 0.913526255663 0.408820075322 0.088641726421 + C 0.990572330373 0.665411314977 0.671022535878 + C 0.910514936702 0.748652937843 0.748827994432 + C 0.999020409286 0.002697667519 0.330679518554 + C 0.913474715302 0.082619369393 0.415486594110 + C 0.996654935046 0.673394982597 0.995661325332 + C 0.913025667065 0.751831616681 0.084611188652 + C 0.996360756370 0.993248607008 0.671334059665 + C 0.921153894781 0.095434389169 0.744562449731 + C 0.003365445006 0.328990866598 0.335439160196 + C 0.915998478091 0.419695494204 0.411008442875 + C 0.338393171222 0.336869006104 0.999475838520 + C 0.257515534953 0.418425096009 0.081833388127 + C 0.327969741812 0.668978333834 0.660442501916 + C 0.247105586087 0.748270792838 0.741616992685 + C 0.325783421361 0.994738630919 0.322702145674 + C 0.248926710836 0.083669959445 0.413977786741 + C 0.333783988231 0.670398034866 0.993738903867 + C 0.246989521296 0.744115218397 0.078790996164 + C 0.336027498749 0.002983421596 0.670717701322 + C 0.249981413083 0.075659432159 0.757830185018 + C 0.336079287115 0.334104999986 0.330457249284 + C 0.252111930444 0.415898128553 0.425434508510 + C 0.332025455908 0.995224551548 0.999711191207 + C 0.248898660451 0.076011693283 0.083082707043 + C 0.338872301856 0.338862907579 0.665639794632 + C 0.257915124516 0.427020528352 0.748505765371 + C 0.333031988705 0.665331643507 0.335257330583 + C 0.255701398433 0.749842556172 0.419074029711 + C 0.664900016080 0.669247634521 0.998927623144 + C 0.584882319183 0.751245884820 0.084474358349 + C 0.672770045131 0.996709619618 0.668394996806 + C 0.585427065141 0.082864485580 0.756901014039 + C 0.669672791852 0.335171696354 0.330097256391 + C 0.582112695350 0.411897026828 0.418713839243 + C 0.661285124795 0.995065319907 0.999174622880 + C 0.586740363461 0.087060499678 0.086866840436 + C 0.667487859036 0.330959029975 0.675791048639 + C 0.587062047873 0.418095846448 0.752498986486 + C 0.668829851835 0.663977507747 0.329090476625 + C 0.582402761831 0.744585842767 0.414895014309 + C 0.666845086229 0.336516613264 0.003582944515 + C 0.574411611386 0.419922917547 0.075615291111 + C 0.662085741608 0.669003725517 0.667648051909 + C 0.581882100268 0.755164487776 0.746226275123 + C 0.665406850684 0.000817783957 0.334592454399 + C 0.589168380734 0.083322918254 0.416024451285 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..59d9f0d87e404a19a5036259d31e94a9efcb80b9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 220, + "prefix": "diamond-zg-A7-sc3-220", + "cell": "sc3", + "center": "ZG", + "direction": "zg_axis", + "delta_rms_ang": 0.02, + "actual_rms_from_center_ang": 0.02, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d2dacc68afd993d648cefd451592ca46ec2d66ad --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-220", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-220" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..eddbe7b0b945b2b61a9c177e6b3114f4a07b9199 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-220' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000385568156 0.997596838788 0.996977602368 + C 0.907380317493 0.083078701899 0.085213513899 + C 0.008732871770 0.345166418105 0.671483039636 + C 0.918043946241 0.409248181320 0.758794536293 + C 0.007683064739 0.655822461483 0.347407117106 + C 0.911729015549 0.757426812933 0.414334330764 + C 0.006876875452 0.330961661840 0.003452556252 + C 0.910845568438 0.402122192637 0.093173064876 + C 0.982524666964 0.664339895031 0.674740773397 + C 0.905263705735 0.747503232527 0.747827485864 + C 0.998184257990 0.005000653304 0.328414097359 + C 0.910750032612 0.082010094097 0.414479199339 + C 0.993799549992 0.679138640532 0.991957661477 + C 0.909917663668 0.753395318094 0.085701949403 + C 0.993254252321 0.987485615306 0.675318222443 + C 0.924984370535 0.105764366606 0.739920755090 + C 0.006238335498 0.325284200489 0.337236699789 + C 0.915428148611 0.422281168476 0.406178375258 + C 0.342712442002 0.339887336180 0.999028347854 + C 0.263931056572 0.419926323501 0.080552941281 + C 0.323391287058 0.670951819120 0.655129331958 + C 0.244634889535 0.746794878054 0.734460975040 + C 0.319338663442 0.990247564538 0.313627019962 + C 0.248010576371 0.083957496662 0.411682432575 + C 0.334168733858 0.673583415933 0.988394208267 + C 0.244419748653 0.739091991172 0.074913480005 + C 0.338327366552 0.005530334906 0.674175723695 + C 0.249965601414 0.069108963347 0.764514193501 + C 0.338423362889 0.334763898551 0.328002092938 + C 0.253914786890 0.415242267244 0.432918926604 + C 0.330909070062 0.991148280356 0.999464604058 + C 0.247958581408 0.069761924237 0.082868713124 + C 0.343600571699 0.343583286699 0.664763176435 + C 0.264671746756 0.435859052891 0.747230193229 + C 0.332774806890 0.664192213806 0.336899655426 + C 0.260568323308 0.749708341724 0.421128968466 + C 0.663392008867 0.671451002268 0.998012160782 + C 0.586204630669 0.752309590236 0.085448316194 + C 0.677980110797 0.993901043306 0.669870294833 + C 0.587214386733 0.082464448191 0.762791856663 + C 0.672238957080 0.336741156227 0.327334800228 + C 0.581070779887 0.407825715231 0.420461309526 + C 0.656691347130 0.990853124215 0.998470006274 + C 0.589648752556 0.090242295130 0.089883086680 + C 0.668188905622 0.328932442161 0.683579819577 + C 0.590245035615 0.419316017476 0.754632137528 + C 0.670676460320 0.661682150582 0.325468605612 + C 0.581608455080 0.739964353426 0.413382630778 + C 0.666997444299 0.339234131136 0.006641392292 + C 0.566795839210 0.422702726630 0.069026905926 + C 0.658175392435 0.670998885842 0.668485737262 + C 0.580643342513 0.759573220265 0.743004867520 + C 0.664331491404 0.001516049519 0.335667222677 + C 0.594149392037 0.083314211582 0.415476186167 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..465212cb26680e0bcd37ef5a48103444c5f66c8e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-220' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bddaf34c56d4e4c1c1a4559108bc2e8c2b84a2a2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-220' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000385568156 0.997596838788 0.996977602368 + C 0.907380317493 0.083078701899 0.085213513899 + C 0.008732871770 0.345166418105 0.671483039636 + C 0.918043946241 0.409248181320 0.758794536293 + C 0.007683064739 0.655822461483 0.347407117106 + C 0.911729015549 0.757426812933 0.414334330764 + C 0.006876875452 0.330961661840 0.003452556252 + C 0.910845568438 0.402122192637 0.093173064876 + C 0.982524666964 0.664339895031 0.674740773397 + C 0.905263705735 0.747503232527 0.747827485864 + C 0.998184257990 0.005000653304 0.328414097359 + C 0.910750032612 0.082010094097 0.414479199339 + C 0.993799549992 0.679138640532 0.991957661477 + C 0.909917663668 0.753395318094 0.085701949403 + C 0.993254252321 0.987485615306 0.675318222443 + C 0.924984370535 0.105764366606 0.739920755090 + C 0.006238335498 0.325284200489 0.337236699789 + C 0.915428148611 0.422281168476 0.406178375258 + C 0.342712442002 0.339887336180 0.999028347854 + C 0.263931056572 0.419926323501 0.080552941281 + C 0.323391287058 0.670951819120 0.655129331958 + C 0.244634889535 0.746794878054 0.734460975040 + C 0.319338663442 0.990247564538 0.313627019962 + C 0.248010576371 0.083957496662 0.411682432575 + C 0.334168733858 0.673583415933 0.988394208267 + C 0.244419748653 0.739091991172 0.074913480005 + C 0.338327366552 0.005530334906 0.674175723695 + C 0.249965601414 0.069108963347 0.764514193501 + C 0.338423362889 0.334763898551 0.328002092938 + C 0.253914786890 0.415242267244 0.432918926604 + C 0.330909070062 0.991148280356 0.999464604058 + C 0.247958581408 0.069761924237 0.082868713124 + C 0.343600571699 0.343583286699 0.664763176435 + C 0.264671746756 0.435859052891 0.747230193229 + C 0.332774806890 0.664192213806 0.336899655426 + C 0.260568323308 0.749708341724 0.421128968466 + C 0.663392008867 0.671451002268 0.998012160782 + C 0.586204630669 0.752309590236 0.085448316194 + C 0.677980110797 0.993901043306 0.669870294833 + C 0.587214386733 0.082464448191 0.762791856663 + C 0.672238957080 0.336741156227 0.327334800228 + C 0.581070779887 0.407825715231 0.420461309526 + C 0.656691347130 0.990853124215 0.998470006274 + C 0.589648752556 0.090242295130 0.089883086680 + C 0.668188905622 0.328932442161 0.683579819577 + C 0.590245035615 0.419316017476 0.754632137528 + C 0.670676460320 0.661682150582 0.325468605612 + C 0.581608455080 0.739964353426 0.413382630778 + C 0.666997444299 0.339234131136 0.006641392292 + C 0.566795839210 0.422702726630 0.069026905926 + C 0.658175392435 0.670998885842 0.668485737262 + C 0.580643342513 0.759573220265 0.743004867520 + C 0.664331491404 0.001516049519 0.335667222677 + C 0.594149392037 0.083314211582 0.415476186167 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..3b01468a5116fff9c20d05e0f5846ff1f97a17bd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 225, + "prefix": "diamond-zg-A7-sc3-225", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_02", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..00ef880b1d5be646d9b7a5ee1701ce0c2f9e5d24 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-225", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-225" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..0abeffdd6b6af218674a5c78715a2f954beb66eb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-225' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997766566626 0.999970348586 0.993950667276 + C 0.911417125158 0.084528045659 0.085825663320 + C 0.006984390884 0.339828786236 0.672098638623 + C 0.917800323358 0.408021365803 0.757643142007 + C 0.009152916186 0.659905296173 0.345327335803 + C 0.911218342816 0.754903677981 0.414536165598 + C 0.005316396369 0.329407957315 0.005556992370 + C 0.911466403808 0.403632154422 0.091433752674 + C 0.984504540847 0.665432915588 0.672944830150 + C 0.908827635733 0.749129212622 0.749217067297 + C 0.996393246880 0.003935156646 0.327117232996 + C 0.912970170068 0.080551481670 0.414502250992 + C 0.994902685967 0.673819389124 0.993189580654 + C 0.911350592884 0.753602064387 0.084002855209 + C 0.997714825644 0.993304858874 0.674518215175 + C 0.923834577094 0.101631722973 0.742686948368 + C 0.004969091435 0.326109763002 0.338682191979 + C 0.915227446710 0.421340088491 0.405223656769 + C 0.341366639515 0.338205330416 0.001363879788 + C 0.261189220456 0.420373402714 0.081345630186 + C 0.327647914824 0.673358688139 0.656224806338 + C 0.245482150114 0.748277480145 0.738710624482 + C 0.323418622950 0.992975092005 0.318483879626 + C 0.249341859472 0.083768930533 0.414742337404 + C 0.334199956739 0.670437584060 0.991581859594 + C 0.246519240169 0.744453427063 0.076423248239 + C 0.333609199527 0.002515890156 0.672395132320 + C 0.251516036585 0.073495645164 0.760568574067 + C 0.336470451960 0.334236505009 0.328295325584 + C 0.252249697937 0.415215372477 0.428917739812 + C 0.329236088556 0.991588263301 0.000767303485 + C 0.249624893485 0.073583495269 0.084130840983 + C 0.340456441865 0.340907709470 0.664307445050 + C 0.263432234149 0.433832437320 0.747427347002 + C 0.332555026812 0.662580358848 0.335897933986 + C 0.259681853852 0.750008255177 0.421833605943 + C 0.663571701699 0.668051452621 0.999572624413 + C 0.581870716836 0.749558896791 0.085479563414 + C 0.677552844993 0.994924285628 0.669051205380 + C 0.586272265609 0.082080872347 0.758716013295 + C 0.670087927891 0.333918300079 0.329691628003 + C 0.580848518905 0.409766943830 0.417226392782 + C 0.658554792465 0.993655502555 0.998055852546 + C 0.588131769473 0.089905998272 0.086961690021 + C 0.666424496411 0.330970374225 0.678099741912 + C 0.587917953082 0.417845424832 0.753545357150 + C 0.668569997667 0.662903866700 0.328440648360 + C 0.581139922155 0.741955312629 0.412751676895 + C 0.666801994639 0.338098539055 0.005798607840 + C 0.572578733755 0.422072841201 0.073443291477 + C 0.661808834731 0.671558957989 0.667509944481 + C 0.581725115651 0.758735935024 0.744723492781 + C 0.664153368704 0.001964066623 0.334500141218 + C 0.592170797277 0.083152682591 0.414560728434 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3b122f3d7cf8da536571d2f0aeb7cec945e2520f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-225' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..afbbb2e085f312305f7bb8581c61694fc78037ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-225' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997766566626 0.999970348586 0.993950667276 + C 0.911417125158 0.084528045659 0.085825663320 + C 0.006984390884 0.339828786236 0.672098638623 + C 0.917800323358 0.408021365803 0.757643142007 + C 0.009152916186 0.659905296173 0.345327335803 + C 0.911218342816 0.754903677981 0.414536165598 + C 0.005316396369 0.329407957315 0.005556992370 + C 0.911466403808 0.403632154422 0.091433752674 + C 0.984504540847 0.665432915588 0.672944830150 + C 0.908827635733 0.749129212622 0.749217067297 + C 0.996393246880 0.003935156646 0.327117232996 + C 0.912970170068 0.080551481670 0.414502250992 + C 0.994902685967 0.673819389124 0.993189580654 + C 0.911350592884 0.753602064387 0.084002855209 + C 0.997714825644 0.993304858874 0.674518215175 + C 0.923834577094 0.101631722973 0.742686948368 + C 0.004969091435 0.326109763002 0.338682191979 + C 0.915227446710 0.421340088491 0.405223656769 + C 0.341366639515 0.338205330416 0.001363879788 + C 0.261189220456 0.420373402714 0.081345630186 + C 0.327647914824 0.673358688139 0.656224806338 + C 0.245482150114 0.748277480145 0.738710624482 + C 0.323418622950 0.992975092005 0.318483879626 + C 0.249341859472 0.083768930533 0.414742337404 + C 0.334199956739 0.670437584060 0.991581859594 + C 0.246519240169 0.744453427063 0.076423248239 + C 0.333609199527 0.002515890156 0.672395132320 + C 0.251516036585 0.073495645164 0.760568574067 + C 0.336470451960 0.334236505009 0.328295325584 + C 0.252249697937 0.415215372477 0.428917739812 + C 0.329236088556 0.991588263301 0.000767303485 + C 0.249624893485 0.073583495269 0.084130840983 + C 0.340456441865 0.340907709470 0.664307445050 + C 0.263432234149 0.433832437320 0.747427347002 + C 0.332555026812 0.662580358848 0.335897933986 + C 0.259681853852 0.750008255177 0.421833605943 + C 0.663571701699 0.668051452621 0.999572624413 + C 0.581870716836 0.749558896791 0.085479563414 + C 0.677552844993 0.994924285628 0.669051205380 + C 0.586272265609 0.082080872347 0.758716013295 + C 0.670087927891 0.333918300079 0.329691628003 + C 0.580848518905 0.409766943830 0.417226392782 + C 0.658554792465 0.993655502555 0.998055852546 + C 0.588131769473 0.089905998272 0.086961690021 + C 0.666424496411 0.330970374225 0.678099741912 + C 0.587917953082 0.417845424832 0.753545357150 + C 0.668569997667 0.662903866700 0.328440648360 + C 0.581139922155 0.741955312629 0.412751676895 + C 0.666801994639 0.338098539055 0.005798607840 + C 0.572578733755 0.422072841201 0.073443291477 + C 0.661808834731 0.671558957989 0.667509944481 + C 0.581725115651 0.758735935024 0.744723492781 + C 0.664153368704 0.001964066623 0.334500141218 + C 0.592170797277 0.083152682591 0.414560728434 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..b223023270ee520b3b8b95d9857c0c75b63e9c56 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 227, + "prefix": "diamond-zg-A7-sc3-227", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_03", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d262af78c5aa72d310003f3f3c6694f210b1239e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-227", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-227" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..3e048499772776e97d148d0e506406fa2643e8f8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-227' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000768246225 0.999163771079 0.995885084707 + C 0.909685297288 0.084138917843 0.083633806377 + C 0.004444482929 0.340787265698 0.668411979234 + C 0.915594974087 0.410297117591 0.755422620238 + C 0.008429864804 0.659783875005 0.344050559739 + C 0.915899455540 0.758042110180 0.415688382187 + C 0.003527464157 0.330092193414 0.002635657134 + C 0.911270010374 0.404303793365 0.090484823660 + C 0.987771898328 0.665427754132 0.673079910870 + C 0.907299149934 0.747081597751 0.748778250548 + C 0.996754080684 0.006099426471 0.327328747256 + C 0.912882795006 0.082231538297 0.414016459488 + C 0.993815711622 0.676758448396 0.992797984353 + C 0.912888375606 0.753036942341 0.084119488283 + C 0.995279117466 0.992247770695 0.673601438267 + C 0.924673261549 0.100493579398 0.743392257312 + C 0.006190999152 0.325467108241 0.337350129538 + C 0.915371159921 0.418658199073 0.412264381938 + C 0.339614957385 0.336206881419 0.999177521629 + C 0.262575753755 0.420279702445 0.080839974843 + C 0.325725499962 0.671525547419 0.656686178559 + C 0.247614273869 0.746650223346 0.739614560985 + C 0.324196267061 0.992203540707 0.317305801995 + C 0.246160231310 0.084051581923 0.412962692280 + C 0.334761494858 0.672926499366 0.992215075295 + C 0.246208213911 0.742160483136 0.075310916845 + C 0.338101713778 0.004588104366 0.672871128518 + C 0.248794984571 0.072289674742 0.761687298336 + C 0.337212969897 0.332827413886 0.330153881007 + C 0.253384961910 0.415709331379 0.429114804845 + C 0.330518342540 0.994156322633 0.999355883361 + C 0.247962431015 0.074168528738 0.080162016865 + C 0.341702767652 0.342155892771 0.666396969482 + C 0.261456967885 0.433004440417 0.747748203742 + C 0.328878486740 0.662280965088 0.335145217138 + C 0.257012688791 0.748849485466 0.420925480390 + C 0.664834983008 0.670127487425 0.998242902458 + C 0.586675352365 0.750836740762 0.088738169738 + C 0.674430844033 0.991892127116 0.671341873628 + C 0.584125041609 0.082554469562 0.758924717251 + C 0.672801541276 0.336276061963 0.330671082321 + C 0.580146323662 0.409999119592 0.418553618982 + C 0.658278528509 0.991507034956 0.000412243052 + C 0.585655940171 0.087515895706 0.087897953548 + C 0.666262688468 0.328050680650 0.679320993996 + C 0.589674254943 0.418931391885 0.753531960199 + C 0.672176602763 0.664525668069 0.327171942571 + C 0.582430429923 0.740342717902 0.414793347986 + C 0.665191604252 0.336689133231 0.005345637318 + C 0.573517991135 0.422497212202 0.073493138445 + C 0.662047515016 0.673626483667 0.667014463996 + C 0.581019494692 0.759859071867 0.744052039773 + C 0.667276367142 0.000548163788 0.336069868086 + C 0.589021704845 0.084062917249 0.413811780961 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c42b03e4f8ff764c4e432befe304ef0c596c7e61 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-227' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..89609551d947ee5d4c8711fc70c9721e866f195c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-227' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000768246225 0.999163771079 0.995885084707 + C 0.909685297288 0.084138917843 0.083633806377 + C 0.004444482929 0.340787265698 0.668411979234 + C 0.915594974087 0.410297117591 0.755422620238 + C 0.008429864804 0.659783875005 0.344050559739 + C 0.915899455540 0.758042110180 0.415688382187 + C 0.003527464157 0.330092193414 0.002635657134 + C 0.911270010374 0.404303793365 0.090484823660 + C 0.987771898328 0.665427754132 0.673079910870 + C 0.907299149934 0.747081597751 0.748778250548 + C 0.996754080684 0.006099426471 0.327328747256 + C 0.912882795006 0.082231538297 0.414016459488 + C 0.993815711622 0.676758448396 0.992797984353 + C 0.912888375606 0.753036942341 0.084119488283 + C 0.995279117466 0.992247770695 0.673601438267 + C 0.924673261549 0.100493579398 0.743392257312 + C 0.006190999152 0.325467108241 0.337350129538 + C 0.915371159921 0.418658199073 0.412264381938 + C 0.339614957385 0.336206881419 0.999177521629 + C 0.262575753755 0.420279702445 0.080839974843 + C 0.325725499962 0.671525547419 0.656686178559 + C 0.247614273869 0.746650223346 0.739614560985 + C 0.324196267061 0.992203540707 0.317305801995 + C 0.246160231310 0.084051581923 0.412962692280 + C 0.334761494858 0.672926499366 0.992215075295 + C 0.246208213911 0.742160483136 0.075310916845 + C 0.338101713778 0.004588104366 0.672871128518 + C 0.248794984571 0.072289674742 0.761687298336 + C 0.337212969897 0.332827413886 0.330153881007 + C 0.253384961910 0.415709331379 0.429114804845 + C 0.330518342540 0.994156322633 0.999355883361 + C 0.247962431015 0.074168528738 0.080162016865 + C 0.341702767652 0.342155892771 0.666396969482 + C 0.261456967885 0.433004440417 0.747748203742 + C 0.328878486740 0.662280965088 0.335145217138 + C 0.257012688791 0.748849485466 0.420925480390 + C 0.664834983008 0.670127487425 0.998242902458 + C 0.586675352365 0.750836740762 0.088738169738 + C 0.674430844033 0.991892127116 0.671341873628 + C 0.584125041609 0.082554469562 0.758924717251 + C 0.672801541276 0.336276061963 0.330671082321 + C 0.580146323662 0.409999119592 0.418553618982 + C 0.658278528509 0.991507034956 0.000412243052 + C 0.585655940171 0.087515895706 0.087897953548 + C 0.666262688468 0.328050680650 0.679320993996 + C 0.589674254943 0.418931391885 0.753531960199 + C 0.672176602763 0.664525668069 0.327171942571 + C 0.582430429923 0.740342717902 0.414793347986 + C 0.665191604252 0.336689133231 0.005345637318 + C 0.573517991135 0.422497212202 0.073493138445 + C 0.662047515016 0.673626483667 0.667014463996 + C 0.581019494692 0.759859071867 0.744052039773 + C 0.667276367142 0.000548163788 0.336069868086 + C 0.589021704845 0.084062917249 0.413811780961 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..c69b1c4b5d08353c51c72813fd154af896a1d314 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 228, + "prefix": "diamond-zg-A7-sc3-228", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_03", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..173d3260de45dcc3484d4c28f4d163f0899691e5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-228", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-228" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..7c1c3c444477b057b4a2cfe7ea970ebd3dc9c8de --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-228' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999825300034 0.997136505162 0.999462014408 + C 0.909351832829 0.082135649336 0.085927393655 + C 0.008999593084 0.344096132039 0.672336105178 + C 0.919858627890 0.411615486446 0.758116444790 + C 0.003398051415 0.656854893156 0.344282482060 + C 0.909832419698 0.753391240842 0.414054388593 + C 0.007059337579 0.332923227371 0.002679521662 + C 0.913101813727 0.406638474594 0.091329967637 + C 0.985325099008 0.664323455877 0.672683398405 + C 0.908479492502 0.749074572619 0.747877229748 + C 0.000450586592 0.001598894352 0.331764868656 + C 0.911341952908 0.082397925193 0.415949333961 + C 0.996638773416 0.675775174734 0.994821002456 + C 0.910054955127 0.752189992434 0.086193649771 + C 0.994335891224 0.988486451619 0.673050843842 + C 0.921465003768 0.100705176377 0.741090947509 + C 0.003412781352 0.328807958846 0.335325730447 + C 0.916055466781 0.423318463607 0.404922436195 + C 0.341490655839 0.340549460865 0.999326664745 + C 0.258870837771 0.418071717065 0.081546354565 + C 0.325635528908 0.668404605534 0.658885655315 + C 0.244126201753 0.748415447547 0.736463406740 + C 0.320925817741 0.992782654750 0.319023363641 + C 0.250777055897 0.083575874184 0.412697527036 + C 0.333191227230 0.671054951433 0.989918036838 + C 0.245201056038 0.741046726433 0.078393559324 + C 0.336253151523 0.003925652136 0.672022296499 + C 0.251152029926 0.072478720763 0.760657080182 + C 0.337289680106 0.336041484652 0.328305461215 + C 0.252641755424 0.415431064417 0.429238630270 + C 0.332416183430 0.992216509270 0.999819911905 + C 0.248894810844 0.071605088781 0.085789403302 + C 0.340770105903 0.340290301507 0.664006001585 + C 0.261129903386 0.429875140825 0.747987754858 + C 0.336928308855 0.667242892225 0.337011768870 + C 0.259257032950 0.750701412430 0.419277517787 + C 0.663457041939 0.670571149364 0.998696881468 + C 0.584411597487 0.752718734295 0.081184504805 + C 0.676319311894 0.998718535809 0.666923418011 + C 0.588516410265 0.082774464209 0.760768153452 + C 0.669110207656 0.335636790618 0.326760974298 + C 0.583037151575 0.409723622467 0.420621529786 + C 0.659697943417 0.994411409167 0.997232386101 + C 0.590733175845 0.089786899101 0.088851973568 + C 0.669414076191 0.331840791486 0.680049874220 + C 0.587632828545 0.418480472039 0.753599163815 + C 0.667329709392 0.661133990261 0.327387139666 + C 0.581580786988 0.744207478290 0.413484297101 + C 0.668650926276 0.339061611168 0.004878699488 + C 0.567689459461 0.420128431975 0.071149058592 + C 0.658213619027 0.666376127692 0.669119325175 + C 0.581505948089 0.754878636174 0.745179102871 + C 0.662461974945 0.001785669688 0.334189808990 + C 0.594296067926 0.082574212587 0.417688856492 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f86de01e4b2b684a391014af20ef5060370a0f13 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-228' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..902404818df31f4864d88694f096b09e7bb0d297 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-228' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999825300034 0.997136505162 0.999462014408 + C 0.909351832829 0.082135649336 0.085927393655 + C 0.008999593084 0.344096132039 0.672336105178 + C 0.919858627890 0.411615486446 0.758116444790 + C 0.003398051415 0.656854893156 0.344282482060 + C 0.909832419698 0.753391240842 0.414054388593 + C 0.007059337579 0.332923227371 0.002679521662 + C 0.913101813727 0.406638474594 0.091329967637 + C 0.985325099008 0.664323455877 0.672683398405 + C 0.908479492502 0.749074572619 0.747877229748 + C 0.000450586592 0.001598894352 0.331764868656 + C 0.911341952908 0.082397925193 0.415949333961 + C 0.996638773416 0.675775174734 0.994821002456 + C 0.910054955127 0.752189992434 0.086193649771 + C 0.994335891224 0.988486451619 0.673050843842 + C 0.921465003768 0.100705176377 0.741090947509 + C 0.003412781352 0.328807958846 0.335325730447 + C 0.916055466781 0.423318463607 0.404922436195 + C 0.341490655839 0.340549460865 0.999326664745 + C 0.258870837771 0.418071717065 0.081546354565 + C 0.325635528908 0.668404605534 0.658885655315 + C 0.244126201753 0.748415447547 0.736463406740 + C 0.320925817741 0.992782654750 0.319023363641 + C 0.250777055897 0.083575874184 0.412697527036 + C 0.333191227230 0.671054951433 0.989918036838 + C 0.245201056038 0.741046726433 0.078393559324 + C 0.336253151523 0.003925652136 0.672022296499 + C 0.251152029926 0.072478720763 0.760657080182 + C 0.337289680106 0.336041484652 0.328305461215 + C 0.252641755424 0.415431064417 0.429238630270 + C 0.332416183430 0.992216509270 0.999819911905 + C 0.248894810844 0.071605088781 0.085789403302 + C 0.340770105903 0.340290301507 0.664006001585 + C 0.261129903386 0.429875140825 0.747987754858 + C 0.336928308855 0.667242892225 0.337011768870 + C 0.259257032950 0.750701412430 0.419277517787 + C 0.663457041939 0.670571149364 0.998696881468 + C 0.584411597487 0.752718734295 0.081184504805 + C 0.676319311894 0.998718535809 0.666923418011 + C 0.588516410265 0.082774464209 0.760768153452 + C 0.669110207656 0.335636790618 0.326760974298 + C 0.583037151575 0.409723622467 0.420621529786 + C 0.659697943417 0.994411409167 0.997232386101 + C 0.590733175845 0.089786899101 0.088851973568 + C 0.669414076191 0.331840791486 0.680049874220 + C 0.587632828545 0.418480472039 0.753599163815 + C 0.667329709392 0.661133990261 0.327387139666 + C 0.581580786988 0.744207478290 0.413484297101 + C 0.668650926276 0.339061611168 0.004878699488 + C 0.567689459461 0.420128431975 0.071149058592 + C 0.658213619027 0.666376127692 0.669119325175 + C 0.581505948089 0.754878636174 0.745179102871 + C 0.662461974945 0.001785669688 0.334189808990 + C 0.594296067926 0.082574212587 0.417688856492 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..8cbe2d386874585acd7d91bee3cd54c1f72ccc42 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 231, + "prefix": "diamond-zg-A7-sc3-231", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_05", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d579586870c01bc111253fad11fb26963a00a262 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-231", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-231" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..880842ee5c40e3ac2f07796437390f85306c3734 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-231' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002767987000 0.998177100889 0.000151234608 + C 0.910095846248 0.081901261291 0.086761391454 + C 0.005679700944 0.342112022778 0.670473385955 + C 0.915895217679 0.409372459954 0.756896649298 + C 0.003934633153 0.655523387570 0.345099568934 + C 0.912268393108 0.756599340370 0.414101424808 + C 0.006725497041 0.330508668222 0.005196145549 + C 0.911139642008 0.405738924984 0.091335597472 + C 0.986791846782 0.664584040187 0.670812742678 + C 0.907227291240 0.748681695783 0.747608564955 + C 0.996795403681 0.004545375273 0.325457910919 + C 0.911049916921 0.082943160823 0.414680763648 + C 0.996912608948 0.675868630268 0.992940124754 + C 0.911808383050 0.752934558892 0.085647743370 + C 0.994242100669 0.990712682635 0.672289339026 + C 0.922913145644 0.099201021678 0.741911312369 + C 0.004707740644 0.327088166382 0.337205217817 + C 0.915226127447 0.423813879885 0.408273648166 + C 0.340215430815 0.339723580989 0.998737903389 + C 0.259547236330 0.418587445896 0.079571491780 + C 0.326421195308 0.671287141607 0.657868463966 + C 0.245764237530 0.748178909002 0.736948080884 + C 0.323261944401 0.994127794116 0.317671448010 + C 0.248542177902 0.084891978354 0.413182465528 + C 0.332085194264 0.669290095585 0.991931311026 + C 0.246000465591 0.741865833298 0.078654922947 + C 0.338011718482 0.005985257785 0.670292865009 + C 0.249520928034 0.072310122554 0.761015063271 + C 0.336390008545 0.333655130379 0.329881896891 + C 0.251798980338 0.412942253535 0.429564414339 + C 0.332079677372 0.992406635397 0.998352776666 + C 0.251145808121 0.072105243468 0.086318922804 + C 0.341085601529 0.340295013183 0.666331980372 + C 0.263667908674 0.432052749350 0.749505309487 + C 0.332712132866 0.664242326012 0.334315999485 + C 0.260395598036 0.750504890908 0.420567126352 + C 0.665066236054 0.670479906739 0.998180919482 + C 0.582928101740 0.753732758452 0.083009260552 + C 0.676409086630 0.997026002830 0.668673831875 + C 0.587078007073 0.081391984632 0.758776716717 + C 0.670661386745 0.334998051571 0.329479764610 + C 0.582748440732 0.408692863683 0.422603805980 + C 0.657545994009 0.992881921835 0.998078629023 + C 0.588818396142 0.085612991082 0.091009395028 + C 0.667121397133 0.326778704932 0.681701229889 + C 0.590411428819 0.418132267687 0.752771893851 + C 0.669623672824 0.664880838396 0.328069784619 + C 0.582496411478 0.743312653998 0.414442420232 + C 0.665093236915 0.338935413053 0.003541948963 + C 0.567457189225 0.420819757326 0.070845485785 + C 0.660985226663 0.671706931628 0.667887914432 + C 0.580656656238 0.756596051884 0.744377376407 + C 0.666807383901 0.005560169829 0.334229509781 + C 0.593260580713 0.083690356967 0.414768206336 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..27aa8f141d0b9b4342b30e2a1b29b0725e544e6e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-231' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..690876088d7f1f9c2ba8d2ed02623af252a16343 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-231' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002767987000 0.998177100889 0.000151234608 + C 0.910095846248 0.081901261291 0.086761391454 + C 0.005679700944 0.342112022778 0.670473385955 + C 0.915895217679 0.409372459954 0.756896649298 + C 0.003934633153 0.655523387570 0.345099568934 + C 0.912268393108 0.756599340370 0.414101424808 + C 0.006725497041 0.330508668222 0.005196145549 + C 0.911139642008 0.405738924984 0.091335597472 + C 0.986791846782 0.664584040187 0.670812742678 + C 0.907227291240 0.748681695783 0.747608564955 + C 0.996795403681 0.004545375273 0.325457910919 + C 0.911049916921 0.082943160823 0.414680763648 + C 0.996912608948 0.675868630268 0.992940124754 + C 0.911808383050 0.752934558892 0.085647743370 + C 0.994242100669 0.990712682635 0.672289339026 + C 0.922913145644 0.099201021678 0.741911312369 + C 0.004707740644 0.327088166382 0.337205217817 + C 0.915226127447 0.423813879885 0.408273648166 + C 0.340215430815 0.339723580989 0.998737903389 + C 0.259547236330 0.418587445896 0.079571491780 + C 0.326421195308 0.671287141607 0.657868463966 + C 0.245764237530 0.748178909002 0.736948080884 + C 0.323261944401 0.994127794116 0.317671448010 + C 0.248542177902 0.084891978354 0.413182465528 + C 0.332085194264 0.669290095585 0.991931311026 + C 0.246000465591 0.741865833298 0.078654922947 + C 0.338011718482 0.005985257785 0.670292865009 + C 0.249520928034 0.072310122554 0.761015063271 + C 0.336390008545 0.333655130379 0.329881896891 + C 0.251798980338 0.412942253535 0.429564414339 + C 0.332079677372 0.992406635397 0.998352776666 + C 0.251145808121 0.072105243468 0.086318922804 + C 0.341085601529 0.340295013183 0.666331980372 + C 0.263667908674 0.432052749350 0.749505309487 + C 0.332712132866 0.664242326012 0.334315999485 + C 0.260395598036 0.750504890908 0.420567126352 + C 0.665066236054 0.670479906739 0.998180919482 + C 0.582928101740 0.753732758452 0.083009260552 + C 0.676409086630 0.997026002830 0.668673831875 + C 0.587078007073 0.081391984632 0.758776716717 + C 0.670661386745 0.334998051571 0.329479764610 + C 0.582748440732 0.408692863683 0.422603805980 + C 0.657545994009 0.992881921835 0.998078629023 + C 0.588818396142 0.085612991082 0.091009395028 + C 0.667121397133 0.326778704932 0.681701229889 + C 0.590411428819 0.418132267687 0.752771893851 + C 0.669623672824 0.664880838396 0.328069784619 + C 0.582496411478 0.743312653998 0.414442420232 + C 0.665093236915 0.338935413053 0.003541948963 + C 0.567457189225 0.420819757326 0.070845485785 + C 0.660985226663 0.671706931628 0.667887914432 + C 0.580656656238 0.756596051884 0.744377376407 + C 0.666807383901 0.005560169829 0.334229509781 + C 0.593260580713 0.083690356967 0.414768206336 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2bf3f0095a6c7c3b981f9bd03b792d74670bb3b1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 233, + "prefix": "diamond-zg-A7-sc4-233", + "cell": "sc4", + "center": "equil", + "direction": "zg_axis", + "delta_rms_ang": -0.01, + "actual_rms_from_center_ang": 0.01, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bf1f2b635fe3a8f26ae469e605525496818b4b64 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-233", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-233" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..fe785c8162c342f7e89822fb7e1b434122cea0de --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-233' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999416671689 0.000673715861 0.999012249982 + C 0.937176058850 0.062167195010 0.061926513130 + C 0.999405736297 0.249234864553 0.748851558990 + C 0.936274441030 0.312420616273 0.812806204878 + C 0.998970426362 0.500485465584 0.499258440226 + C 0.936804400038 0.562775596961 0.562417271528 + C 0.998345643461 0.750785461394 0.248453851398 + C 0.938111838851 0.812332636371 0.313360349504 + C 0.000514839810 0.249876149809 0.000048267288 + C 0.937319740087 0.313452554795 0.061059200543 + C 0.000760743405 0.500484099296 0.750621383228 + C 0.937185573129 0.562062107309 0.812582173586 + C 0.000338076843 0.750103488163 0.500487700770 + C 0.937494817266 0.810578356850 0.563629765261 + C 0.000129565960 0.999199820208 0.250611759674 + C 0.938061957132 0.062426689820 0.313458889220 + C 0.999718133131 0.500343063004 0.999991374595 + C 0.938092580757 0.562809317204 0.063244469438 + C 0.000845767404 0.750385415959 0.751071375599 + C 0.936636995246 0.812300447549 0.811558215149 + C 0.000847850040 0.999287335491 0.500605806498 + C 0.937450027719 0.060799026386 0.563813780978 + C 0.000203930230 0.248942055705 0.250773474579 + C 0.937918859474 0.313210575728 0.312591873454 + C 0.999343728533 0.750129966753 0.998565784257 + C 0.936418805655 0.812189385051 0.061960333399 + C 0.999867447583 0.000277176023 0.750099691878 + C 0.937553803692 0.062496391945 0.813194157338 + C 0.000282539341 0.249402499210 0.501243916974 + C 0.936718668939 0.312715518963 0.563183728640 + C 0.000619784351 0.500417372933 0.251018749942 + C 0.937060212207 0.563035333438 0.312446473358 + C 0.250280115365 0.250790467080 0.000265982794 + C 0.188261506336 0.312430129518 0.062887537120 + C 0.249543938225 0.500985043558 0.749017111717 + C 0.187308463464 0.562907472688 0.812038787902 + C 0.251422146240 0.749545122188 0.500548881549 + C 0.187898026143 0.811750624784 0.563194379123 + C 0.250162063867 0.000238957250 0.249293152940 + C 0.187709589133 0.061785647155 0.313183476339 + C 0.250147478904 0.500494186059 0.999523632652 + C 0.188200688519 0.562313279417 0.062711941798 + C 0.249522872342 0.749779724984 0.749969956385 + C 0.188477722676 0.813693562417 0.813005499931 + C 0.249592453062 0.999186315478 0.499799454292 + C 0.186547020472 0.061344967976 0.561161168727 + C 0.250982172751 0.249706992273 0.251818057289 + C 0.187144696442 0.312195139341 0.312542410666 + C 0.249993436276 0.749817613866 0.999930734043 + C 0.187629039951 0.814580166279 0.061450636517 + C 0.249361443162 0.000053804515 0.749806168093 + C 0.187667732590 0.062597367790 0.811453138545 + C 0.249195450125 0.249112667424 0.499257799973 + C 0.186450387756 0.311565252466 0.562682597866 + C 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0000000000000000000000000000000000000000..0ae9a1bd972afb51ac4c85407cf2a140e09d9d80 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-233' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..39241d0c3b60ad7bfbfde140980e88f83ba15178 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-233' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999416671689 0.000673715861 0.999012249982 + C 0.937176058850 0.062167195010 0.061926513130 + C 0.999405736297 0.249234864553 0.748851558990 + C 0.936274441030 0.312420616273 0.812806204878 + C 0.998970426362 0.500485465584 0.499258440226 + C 0.936804400038 0.562775596961 0.562417271528 + C 0.998345643461 0.750785461394 0.248453851398 + C 0.938111838851 0.812332636371 0.313360349504 + C 0.000514839810 0.249876149809 0.000048267288 + C 0.937319740087 0.313452554795 0.061059200543 + C 0.000760743405 0.500484099296 0.750621383228 + C 0.937185573129 0.562062107309 0.812582173586 + C 0.000338076843 0.750103488163 0.500487700770 + C 0.937494817266 0.810578356850 0.563629765261 + C 0.000129565960 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0.312540019408 + C 0.749418964088 0.750113806200 0.999679848474 + C 0.687748655832 0.813413949456 0.062186096165 + C 0.751130318524 0.999398090181 0.750957215449 + C 0.687045837116 0.062622181861 0.812109404798 + C 0.750193900008 0.250960438546 0.499880234969 + C 0.687900285932 0.312298485395 0.561668726896 + C 0.749526752483 0.500048182398 0.250520208849 + C 0.687487618503 0.563064028684 0.312993517376 + C 0.750134757697 0.000464797254 0.999372037251 + C 0.688255177934 0.062828466024 0.063828994174 + C 0.749698258144 0.249762374704 0.750010655236 + C 0.686504293920 0.312460190018 0.812009157431 + C 0.748838044756 0.499536645581 0.499937733920 + C 0.687333608131 0.562534335056 0.562086387991 + C 0.750810612970 0.750790973202 0.249877215017 + C 0.686811983738 0.811685079496 0.312770885223 + C 0.748958642583 0.249951869864 0.999032920051 + C 0.686396262823 0.312092906702 0.062849208963 + C 0.750314530906 0.499258311278 0.750743248726 + C 0.687694123174 0.561534210482 0.813279017614 + C 0.750537427513 0.749707952136 0.501403637578 + C 0.687715872553 0.811868467576 0.563080879460 + C 0.750387869875 0.000003471718 0.250255599078 + C 0.687215148909 0.062028640534 0.312978844892 + C 0.749282492248 0.499340226638 0.000731827909 + C 0.687714780518 0.563361543029 0.062659194955 + C 0.750006608669 0.750009082277 0.749368751810 + C 0.687403904713 0.811297115014 0.812712702885 + C 0.750783318492 0.000844228368 0.499044680580 + C 0.687166148295 0.062536352255 0.562827821622 + C 0.749454041041 0.249870713609 0.250269973816 + C 0.687761763603 0.312801865568 0.313680318918 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..63b05161867f755a17adfbe73901565439b27b7c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 234, + "prefix": "diamond-zg-A7-sc4-234", + "cell": "sc4", + "center": "equil", + "direction": "zg_axis", + "delta_rms_ang": 0.01, + "actual_rms_from_center_ang": 0.01, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..92ed2adc268541fb9c0100594a4c23b4f0627e17 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-234", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-234" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..56053100122b4c0165f0fb62042f965857d074f9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-234' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000583328311 0.999326284139 0.000987750018 + C 0.937823940974 0.062832805166 0.063073487046 + C 0.000594263703 0.250765136152 0.751148440305 + C 0.938725558793 0.312579384608 0.812193794594 + C 0.001029573638 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0.249730026889 + C 0.687238236925 0.312198133904 0.311319680553 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..9c4e0b2ea68c702f50d63866cb8f99e399d87eea --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 235, + "prefix": "diamond-zg-A7-sc4-235", + "cell": "sc4", + "center": "equil", + "direction": "zg_axis", + "delta_rms_ang": -0.02, + "actual_rms_from_center_ang": 0.02, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9031833277df7177c9caea503abcbfc5ed479572 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-235", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-235" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..654cc74bef902afdfa5c9e4aebd44968cb98d815 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-235' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998833343379 0.001347431723 0.998024499964 + C 0.936852117787 0.061834389932 0.061353026172 + C 0.998811472595 0.248469728753 0.747703118333 + C 0.935048882149 0.312341232105 0.813112410020 + C 0.997940852725 0.500970931873 0.498516879747 + C 0.936108799460 0.563051193834 0.562334542967 + C 0.996691286922 0.751570923139 0.246907702444 + C 0.938723677790 0.812165273006 0.314220698568 + C 0.001029679619 0.249752299265 0.000096534577 + C 0.937139480263 0.314405109149 0.059618400998 + C 0.001521486105 0.500968198592 0.751242766104 + C 0.936871145642 0.561624214530 0.812664346732 + C 0.000676153687 0.750206976679 0.500975400836 + C 0.937489633916 0.808656713259 0.564759530435 + C 0.000259131921 0.998399640415 0.251223518996 + C 0.938623914352 0.062353379552 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b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-235' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..54d43175a257e87b047e4ab7c9717a4440bdbb23 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-235' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998833343379 0.001347431723 0.998024499964 + C 0.936852117787 0.061834389932 0.061353026172 + C 0.998811472595 0.248469728753 0.747703118333 + C 0.935048882149 0.312341232105 0.813112410020 + C 0.997940852725 0.500970931873 0.498516879747 + C 0.936108799460 0.563051193834 0.562334542967 + C 0.996691286922 0.751570923139 0.246907702444 + C 0.938723677790 0.812165273006 0.314220698568 + C 0.001029679619 0.249752299265 0.000096534577 + C 0.937139480263 0.314405109149 0.059618400998 + C 0.001521486105 0.500968198592 0.751242766104 + C 0.936871145642 0.561624214530 0.812664346732 + C 0.000676153687 0.750206976679 0.500975400836 + C 0.937489633916 0.808656713259 0.564759530435 + C 0.000259131921 0.998399640415 0.251223518996 + C 0.938623914352 0.062353379552 0.314417777999 + C 0.999436266263 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0.750775740103 0.000006943437 0.250511197803 + C 0.686930297553 0.061557280276 0.313457690049 + C 0.748564984848 0.498680453981 0.001463655818 + C 0.687929561476 0.564223086675 0.062818389822 + C 0.750013217691 0.750018164906 0.748737503972 + C 0.687307809866 0.810094230293 0.812925406034 + C 0.751566637337 0.001688456737 0.498089361865 + C 0.686832297030 0.062572704421 0.563155643860 + C 0.748908082435 0.249741428275 0.250539947279 + C 0.688023526942 0.313103731399 0.314860638101 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4094b0abd709809cd38d55f082edc393101de79e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 239, + "prefix": "diamond-zg-A7-sc4-239", + "cell": "sc4", + "center": "equil", + "direction": "transverse_01", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d4124b2fc67c083b4d620e0384c141ae849acb93 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-239", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-239" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..0f08b60f51b66708f318e80b0b687c495ae30317 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-239' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000450833509 0.000105984211 0.998892454752 + C 0.937610186148 0.063170310457 0.061606543353 + C 0.001982830142 0.251756385357 0.751060778838 + C 0.936544889547 0.311153911610 0.813093264813 + C 0.002299340774 0.500391979001 0.500838116634 + C 0.936163223649 0.560981487034 0.563213980145 + C 0.001175353897 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0.749211959860 0.499084147519 0.499603210810 + C 0.687433137287 0.561943310542 0.564205613506 + C 0.748244093326 0.748539423086 0.249692213007 + C 0.687235680953 0.811951753374 0.311425287915 + C 0.750172697526 0.248446241071 0.000998411604 + C 0.689390664999 0.313190624157 0.063380164020 + C 0.750500087059 0.500963727836 0.749711647135 + C 0.686501176946 0.563558602393 0.811404245943 + C 0.752102749948 0.751137175932 0.500499545719 + C 0.688355901027 0.813075980440 0.563562325330 + C 0.748559649399 0.000667452538 0.250504223049 + C 0.687358576398 0.060756841273 0.314538351236 + C 0.745974449260 0.498560772471 0.998420524002 + C 0.689221571381 0.563705877258 0.061845166019 + C 0.750571637780 0.751254826368 0.749464835113 + C 0.685836390919 0.812672530366 0.811639893779 + C 0.746913677038 0.000073758348 0.499030108364 + C 0.687730256886 0.064097378806 0.562045008463 + C 0.749928124331 0.249350290619 0.250200429395 + C 0.687149840530 0.312745386039 0.313095128970 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..923bdd518b85419ee3f44095f948639e5b7e3fa1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-239' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1ca095e657a69b7fbc02241a93685cca86aeafe0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-239' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000450833509 0.000105984211 0.998892454752 + C 0.937610186148 0.063170310457 0.061606543353 + C 0.001982830142 0.251756385357 0.751060778838 + C 0.936544889547 0.311153911610 0.813093264813 + C 0.002299340774 0.500391979001 0.500838116634 + C 0.936163223649 0.560981487034 0.563213980145 + C 0.001175353897 0.749254081793 0.250475562782 + C 0.935718180136 0.810458527795 0.312921049128 + C 0.000713404166 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0.748244093326 0.748539423086 0.249692213007 + C 0.687235680953 0.811951753374 0.311425287915 + C 0.750172697526 0.248446241071 0.000998411604 + C 0.689390664999 0.313190624157 0.063380164020 + C 0.750500087059 0.500963727836 0.749711647135 + C 0.686501176946 0.563558602393 0.811404245943 + C 0.752102749948 0.751137175932 0.500499545719 + C 0.688355901027 0.813075980440 0.563562325330 + C 0.748559649399 0.000667452538 0.250504223049 + C 0.687358576398 0.060756841273 0.314538351236 + C 0.745974449260 0.498560772471 0.998420524002 + C 0.689221571381 0.563705877258 0.061845166019 + C 0.750571637780 0.751254826368 0.749464835113 + C 0.685836390919 0.812672530366 0.811639893779 + C 0.746913677038 0.000073758348 0.499030108364 + C 0.687730256886 0.064097378806 0.562045008463 + C 0.749928124331 0.249350290619 0.250200429395 + C 0.687149840530 0.312745386039 0.313095128970 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..096a969a918a5723c6f051af63d98a2ed85b069e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 240, + "prefix": "diamond-zg-A7-sc4-240", + "cell": "sc4", + "center": "equil", + "direction": "transverse_01", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5f16c0b3adb2b6c124a4d54ac14adf82051be89e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-240", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-240" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..e0ee7b75aadfa9e80509eddceabc31ff6448e62d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-240' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999549166491 0.999894015789 0.001107545248 + C 0.937389813675 0.061829689720 0.063393456823 + C 0.998017169858 0.248243615348 0.748939220457 + C 0.938455110277 0.313846089271 0.811906734659 + C 0.997700659226 0.499608019590 0.499161884776 + C 0.938836777584 0.564018513142 0.561786020031 + C 0.998824646103 0.750745917503 0.249524437923 + C 0.939281819688 0.814541471676 0.312078951753 + C 0.999286595834 0.250448095280 0.999144257515 + C 0.938310183612 0.312146272434 0.062696327983 + C 0.000129442721 0.499343197950 0.749810064945 + C 0.935703508012 0.563624979016 0.811013967853 + C 0.001076151830 0.751875312259 0.500545566957 + C 0.936542427629 0.812890655716 0.559596020568 + C 0.001277795082 0.999317491441 0.249880547334 + C 0.936901616231 0.062592472211 0.313164952414 + C 0.999586578792 0.499401471009 0.000402107186 + C 0.935734773621 0.560898017564 0.063317520991 + C 0.002574200864 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0.754025550036 0.501439226119 0.001579475998 + C 0.685778427738 0.561294121509 0.063154834157 + C 0.749428361515 0.748745172928 0.750535164182 + C 0.689163608200 0.812327469105 0.813360105693 + C 0.753086322257 0.999926241652 0.500969890226 + C 0.687269742233 0.060902621370 0.562954990304 + C 0.750071874964 0.250649707267 0.249799571309 + C 0.687850159999 0.312254613433 0.311904870501 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a42e030b596647f6b11f6e3d7d5e40d34190416a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-240' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ac6c7f0f8144b281e831e339186c3ee0f401076a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-240' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999549166491 0.999894015789 0.001107545248 + C 0.937389813675 0.061829689720 0.063393456823 + C 0.998017169858 0.248243615348 0.748939220457 + C 0.938455110277 0.313846089271 0.811906734659 + C 0.997700659226 0.499608019590 0.499161884776 + C 0.938836777584 0.564018513142 0.561786020031 + C 0.998824646103 0.750745917503 0.249524437923 + C 0.939281819688 0.814541471676 0.312078951753 + C 0.999286595834 0.250448095280 0.999144257515 + C 0.938310183612 0.312146272434 0.062696327983 + C 0.000129442721 0.499343197950 0.749810064945 + C 0.935703508012 0.563624979016 0.811013967853 + C 0.001076151830 0.751875312259 0.500545566957 + C 0.936542427629 0.812890655716 0.559596020568 + C 0.001277795082 0.999317491441 0.249880547334 + C 0.936901616231 0.062592472211 0.313164952414 + C 0.999586578792 0.499401471009 0.000402107186 + C 0.935734773621 0.560898017564 0.063317520991 + C 0.002574200864 0.749463188181 0.752491921037 + C 0.936907658517 0.812968697064 0.811597015767 + C 0.998800671575 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0.563799274761 + C 0.749176124578 0.500426339176 0.250583348967 + C 0.685996098461 0.562568840200 0.310706881083 + C 0.750919515339 0.999720151978 0.000561655740 + C 0.686856282829 0.061671580641 0.060934431678 + C 0.752772320411 0.251624977182 0.751879014599 + C 0.687210063009 0.311828477424 0.811670327811 + C 0.750788040845 0.500915852481 0.500396789190 + C 0.687566863242 0.563056689634 0.560794386670 + C 0.751755905969 0.751460576209 0.250307787698 + C 0.687764319576 0.813048247507 0.313574711557 + C 0.749827303179 0.251553758224 0.999001589805 + C 0.685609335529 0.311809375314 0.061619837566 + C 0.749499913646 0.499036272164 0.750288353569 + C 0.688498823583 0.561441397783 0.813595754938 + C 0.747897250757 0.748862824773 0.499500454281 + C 0.686644099502 0.811924020441 0.561437674846 + C 0.751440349896 0.999332547462 0.249495777656 + C 0.687641424131 0.064243160312 0.310461648235 + C 0.754025550036 0.501439226119 0.001579475998 + C 0.685778427738 0.561294121509 0.063154834157 + C 0.749428361515 0.748745172928 0.750535164182 + C 0.689163608200 0.812327469105 0.813360105693 + C 0.753086322257 0.999926241652 0.500969890226 + C 0.687269742233 0.060902621370 0.562954990304 + C 0.750071874964 0.250649707267 0.249799571309 + C 0.687850159999 0.312254613433 0.311904870501 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..f8c8c673744d1cd4bf1834ae83d77e7fc4ab8146 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 247, + "prefix": "diamond-zg-A7-sc4-247", + "cell": "sc4", + "center": "equil", + "direction": "transverse_05", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..94743f7cf89dd90de9f91d68368d3eda3e5c541f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-247", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-247" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..085a303de642ef11ec8cd2a27ca53e3b06c376ca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-247' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001587745569 0.000823404323 0.000057806085 + C 0.938067638373 0.063172551352 0.062235157710 + C 0.998571963041 0.250412197905 0.748986702309 + C 0.938067711723 0.311826688195 0.811754931701 + C 0.000627601414 0.500409547588 0.499035360662 + C 0.935891027365 0.564144635921 0.561359537978 + C 0.998349887295 0.748962441201 0.249090817766 + C 0.938075307767 0.812156532222 0.312322305575 + C 0.001625824754 0.250072790978 0.000437958147 + C 0.935241940399 0.311292201966 0.063049186666 + C 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a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..fc1c3433b2212691c6c0236f88623791217abaf5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-247' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ac0cbab497403ec57b0e5f2616a063483f620c7c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-247' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001587745569 0.000823404323 0.000057806085 + C 0.938067638373 0.063172551352 0.062235157710 + C 0.998571963041 0.250412197905 0.748986702309 + C 0.938067711723 0.311826688195 0.811754931701 + C 0.000627601414 0.500409547588 0.499035360662 + C 0.935891027365 0.564144635921 0.561359537978 + C 0.998349887295 0.748962441201 0.249090817766 + C 0.938075307767 0.812156532222 0.312322305575 + C 0.001625824754 0.250072790978 0.000437958147 + C 0.935241940399 0.311292201966 0.063049186666 + C 0.001253151168 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0.749699180552 0.249426385246 0.000642028984 + C 0.687160277930 0.311613640729 0.062850041049 + C 0.750867605470 0.500057902152 0.749194253771 + C 0.686303124958 0.560378102128 0.811868285794 + C 0.750279201502 0.748601735482 0.500531560186 + C 0.686458770101 0.811728619811 0.562489807868 + C 0.751344686505 0.001527637333 0.249999487746 + C 0.686216419085 0.061346960299 0.311902691808 + C 0.750394873248 0.501130111081 0.999846831535 + C 0.686941792249 0.564008511269 0.061689057768 + C 0.750320308921 0.750002539590 0.750143845429 + C 0.689190899172 0.812104707589 0.814632957623 + C 0.749804937177 0.000063417012 0.499126820123 + C 0.686845376457 0.061682738861 0.561884474013 + C 0.751466265152 0.250100153661 0.251950022768 + C 0.688418404967 0.313784167845 0.312482170031 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..d8ee373c5aaecc48770a505cd544702e68ef9b7d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 248, + "prefix": "diamond-zg-A7-sc4-248", + "cell": "sc4", + "center": "equil", + "direction": "transverse_05", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..11f8b2a1da4850512b464a440284816f19312831 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-248", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-248" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..02b97bbeba52a09eac6e306c2b3f15e8783fc17e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-248' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998412254431 0.999176595677 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0.749856153866 + C 0.685809099947 0.812895291883 0.810367041848 + C 0.750195062118 0.999936582988 0.500873178467 + C 0.688154622662 0.063317261315 0.563115524753 + C 0.748533734143 0.249899844225 0.248049977936 + C 0.686581595562 0.311215831626 0.312517829440 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8e7f3d4e5c31e09c724f74f25446ef0cef02ae3a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-248' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e59f6eb7eb9461d9e94f84c069e1a0794425e462 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-248' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998412254431 0.999176595677 0.999942193915 + C 0.936932361451 0.061827448824 0.062764842467 + C 0.001428036959 0.249587802800 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0.000585773243 0.998348332325 + C 0.689520257810 0.064300094548 0.062534805113 + C 0.749963465850 0.251453934050 0.749357633421 + C 0.684616378555 0.310639220015 0.812408249135 + C 0.751640114907 0.501054681623 0.501836349989 + C 0.686955051505 0.561112048136 0.562464128155 + C 0.751057991862 0.749308655117 0.252249028965 + C 0.687627921704 0.813520930216 0.310548221691 + C 0.750300820153 0.250573614050 0.999357972425 + C 0.687839722599 0.313386358742 0.062149960537 + C 0.749132395235 0.499942097848 0.750805746933 + C 0.688696875570 0.564621898048 0.813131715087 + C 0.749720799203 0.751398265223 0.499468439814 + C 0.688541230428 0.813271381070 0.562510192308 + C 0.748655312790 0.998472362667 0.250000512959 + C 0.688783581444 0.063653041287 0.313097307664 + C 0.749605126047 0.498869887510 0.000153168465 + C 0.688058206870 0.560991487498 0.063310942409 + C 0.749679690374 0.749997459705 0.749856153866 + C 0.685809099947 0.812895291883 0.810367041848 + C 0.750195062118 0.999936582988 0.500873178467 + C 0.688154622662 0.063317261315 0.563115524753 + C 0.748533734143 0.249899844225 0.248049977936 + C 0.686581595562 0.311215831626 0.312517829440 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..c3cc524d6c8eb245fa2f370135486091d0af7881 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 250, + "prefix": "diamond-zg-A7-sc4-250", + "cell": "sc4", + "center": "ZG", + "direction": "zg_axis", + "delta_rms_ang": 0.01, + "actual_rms_from_center_ang": 0.01, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..89fdfa6c5aba40445266840fa130e79535e53642 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-250", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-250" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..f5810125ceb153bfd67fc49f2ad8781e7490fe99 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-250' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004324982163 0.995004378227 0.007323778344 + C 0.939901756380 0.064967223722 0.066752226662 + C 0.004406062584 0.255672738360 0.758515218083 + C 0.946586798027 0.313088235764 0.810229752817 + C 0.007633666324 0.496400153211 0.505498407713 + C 0.942657425053 0.560456229931 0.563113500522 + C 0.012266116599 0.744175838468 0.261464025336 + C 0.932963419370 0.813740556458 0.306121055671 + C 0.996182619109 0.250917931439 0.999642232246 + C 0.938836432427 0.305436931797 0.073182912306 + C 0.994359373834 0.496410289477 0.745392869411 + C 0.939831218723 0.565746396051 0.811890837844 + C 0.997493227404 0.749232326206 0.496384060415 + C 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0000000000000000000000000000000000000000..b99d04499885a389b602107cfc41be5d3ce88533 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-250' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7b151821aa0297f45788fc8a5d93c6adff733c11 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-250/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-250' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004324982163 0.995004378227 0.007323778344 + C 0.939901756380 0.064967223722 0.066752226662 + C 0.004406062584 0.255672738360 0.758515218083 + C 0.946586798027 0.313088235764 0.810229752817 + C 0.007633666324 0.496400153211 0.505498407713 + C 0.942657425053 0.560456229931 0.563113500522 + C 0.012266116599 0.744175838468 0.261464025336 + C 0.932963419370 0.813740556458 0.306121055671 + C 0.996182619109 0.250917931439 0.999642232246 + C 0.938836432427 0.305436931797 0.073182912306 + C 0.994359373834 0.496410289477 0.745392869411 + C 0.939831218723 0.565746396051 0.811890837844 + C 0.997493227404 0.749232326206 0.496384060415 + C 0.937538329327 0.826747660754 0.554123470671 + C 0.999039230495 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0.312203389829 + C 0.754307982220 0.749155823161 0.002373872042 + C 0.685656235425 0.805723164994 0.064827549306 + C 0.741619151724 0.004462499634 0.742902836850 + C 0.690867281925 0.061593725568 0.815396174171 + C 0.748562228925 0.242878471085 0.500888107196 + C 0.684531980589 0.313993768728 0.568663581645 + C 0.753508785600 0.499642387612 0.246143026433 + C 0.687591701562 0.558317654096 0.308840925063 + C 0.749000733419 0.996553404391 0.004656137101 + C 0.681900629362 0.060064232477 0.052646288712 + C 0.752237163508 0.251761510559 0.749921109623 + C 0.694882557679 0.312794810465 0.816139463796 + C 0.758615212171 0.503435181187 0.500461781453 + C 0.688733610837 0.562245065344 0.565566835160 + C 0.743989607249 0.744134971186 0.250910501584 + C 0.692601192780 0.818541870198 0.310491630251 + C 0.757721040074 0.250356499469 0.007170526129 + C 0.695683553806 0.315518031113 0.059910908098 + C 0.747667811626 0.505498889744 0.744489298173 + C 0.686060573520 0.569660484924 0.806724090640 + C 0.746015145636 0.752165032400 0.489592844754 + C 0.685899312838 0.817182140028 0.558193182208 + C 0.747124034204 0.999973900694 0.248104974504 + C 0.689611926262 0.065994541245 0.308949714132 + C 0.755319852123 0.504891522710 0.994573974810 + C 0.685907403801 0.556111729266 0.061319760253 + C 0.749950893864 0.749932298267 0.754680494030 + C 0.688212391190 0.821418425339 0.810923022960 + C 0.744191982044 0.993740113937 0.507083315876 + C 0.689975235184 0.062230108833 0.560069472591 + C 0.754047904292 0.250958226260 0.247998393068 + C 0.685559053835 0.310261458491 0.303748637824 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..5acc46e8332317cc19e6967eab7fbff98cad1e8a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 251, + "prefix": "diamond-zg-A7-sc4-251", + "cell": "sc4", + "center": "ZG", + "direction": "zg_axis", + "delta_rms_ang": -0.02, + "actual_rms_from_center_ang": 0.02, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7ca183f53c32f731fd45b5ce1d1fef2b49169205 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-251", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-251" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..29d4d4d779868ccc33a138b0a9cfa516065559fe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-251' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002574997232 0.997025525811 0.004360528290 + C 0.938929933193 0.063968808487 0.065031765788 + C 0.002623271476 0.253377330960 0.755069896111 + C 0.942910121383 0.312850083261 0.811148368243 + C 0.004544945411 0.497856552077 0.503273726277 + C 0.940570623318 0.561283020550 0.562865314841 + C 0.007303046983 0.746532223706 0.256825578473 + C 0.934798936188 0.813238466364 0.308702102862 + C 0.997727138538 0.250546379809 0.999787034111 + C 0.938295652953 0.308294594860 0.068860513671 + C 0.996641601935 0.497862587366 0.747257018038 + C 0.938887936260 0.564432717714 0.812137357282 + C 0.998507457933 0.749542791753 0.497847160612 + C 0.937522779276 0.820982729982 0.557512766191 + C 0.999427928376 0.003532032171 0.247299501177 + C 0.935019138835 0.062823269704 0.308267099689 + C 0.001244196924 0.498485187687 0.000038186674 + C 0.934883950968 0.561134158860 0.059213653033 + C 0.996266260019 0.748298222649 0.745270524733 + C 0.941309627276 0.813380563785 0.816657613816 + C 0.996257062419 0.003145692491 0.497325779540 + C 0.937720498733 0.070008583305 0.556700425742 + C 0.999099643797 0.254669930611 0.246585607574 + C 0.935650839048 0.309362806650 0.312094533441 + C 0.002897004499 0.749425902129 0.006331449414 + C 0.942272824337 0.813870848731 0.064882466346 + C 0.000585048884 0.998776049310 0.749560018560 + C 0.937262380126 0.062515569959 0.809435753686 + C 0.998752624195 0.252637304632 0.494508843445 + C 0.940949079089 0.311548236539 0.559481789223 + C 0.997263861289 0.498157146806 0.245502844299 + C 0.939441337726 0.560136411115 0.312736405389 + C 0.248763330551 0.246510129939 0.998825929899 + C 0.184138231595 0.312808087079 0.060789329297 + C 0.252013177721 0.495651170961 0.754339068087 + C 0.188345435468 0.560700859506 0.814536127356 + C 0.243721839906 0.752007696078 0.497577078313 + C 0.185742813427 0.815807754145 0.559434780343 + C 0.249284468409 0.998944765930 0.253120485233 + C 0.186574667837 0.065653149938 0.309482908730 + C 0.249348849854 0.497818059394 0.002103027759 + C 0.184406707782 0.563323919467 0.061564490315 + C 0.252106172974 0.750972039172 0.750132739185 + C 0.183183745442 0.807230663877 0.810268581040 + C 0.251799009172 0.003591644927 0.500885418069 + C 0.191706818643 0.067598522562 0.568410375537 + C 0.245664097265 0.251293121246 0.241974301456 + C 0.189068380508 0.313845446441 0.312312886717 + C 0.250028874223 0.750804782674 0.000305884143 + C 0.186930251873 0.803316754739 0.067132521159 + C 0.252818801432 0.999762118107 0.750855781932 + C 0.186759443375 0.062069812500 0.817121474056 + C 0.253551577019 0.253916765872 0.503276548857 + C 0.192133403373 0.316626079486 0.561694032802 + C 0.251884218929 0.499937063536 0.252616962979 + C 0.185859946795 0.558259556867 0.314867185528 + C 0.242759323809 0.996695490055 0.997604669751 + C 0.190123795074 0.062280281823 0.062498927047 + C 0.249319262351 0.252673169712 0.753127248798 + C 0.181991343330 0.307222829615 0.813649478615 + C 0.251848110371 0.502713901322 0.495373545158 + C 0.185835614938 0.562360917868 0.563717218406 + C 0.252775102089 0.746971704073 0.252676576175 + C 0.189054511661 0.813948175019 0.318948205613 + C 0.499394252929 0.494993143091 0.005675513643 + C 0.436494762360 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0.751331936883 0.251048635729 0.749953074273 + C 0.691895438646 0.312675381310 0.814666934767 + C 0.755129345381 0.502045117931 0.500274983214 + C 0.688234434438 0.562348070248 0.564325998867 + C 0.746421447217 0.746507891850 0.250542145577 + C 0.690537143200 0.816097107366 0.311304286714 + C 0.754596966765 0.250212110118 0.004269284169 + C 0.692372341483 0.314296752012 0.060958532608 + C 0.748611403286 0.503273823578 0.746719043294 + C 0.686642942250 0.566763116106 0.809061142161 + C 0.747627427120 0.751288887750 0.493803757488 + C 0.686546929705 0.815287541435 0.559935820325 + C 0.748287644888 0.999984315849 0.248871770680 + C 0.688757372195 0.064580460470 0.310386249602 + C 0.753167329923 0.502912204739 0.996769458536 + C 0.686551746676 0.558696360204 0.061797344855 + C 0.749970720929 0.749959546155 0.752786750516 + C 0.687924106650 0.817809771175 0.811561132408 + C 0.746541938579 0.996272799042 0.504217359731 + C 0.688973681389 0.062339165333 0.561052939306 + C 0.752410028473 0.250570370259 0.248808313458 + C 0.686344343851 0.311167055987 0.307289595372 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b9974a833c28424eef847acb3bf7ff0438e19ec2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-251' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ae5185e404eb4504049c954e7f0d422af456e33c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-251/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-251' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002574997232 0.997025525811 0.004360528290 + C 0.938929933193 0.063968808487 0.065031765788 + C 0.002623271476 0.253377330960 0.755069896111 + C 0.942910121383 0.312850083261 0.811148368243 + C 0.004544945411 0.497856552077 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0.248808313458 + C 0.686344343851 0.311167055987 0.307289595372 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..afeedf70d5af48259ef53ca404195db104835b8c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 252, + "prefix": "diamond-zg-A7-sc4-252", + "cell": "sc4", + "center": "ZG", + "direction": "zg_axis", + "delta_rms_ang": 0.02, + "actual_rms_from_center_ang": 0.02, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c5121f7cc6a4c6f3e99dc665266f4c167b4c8685 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-252", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-252" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..f04077913867acc57098587924ec914cc5cc9010 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-252' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004908310474 0.994330662366 0.008311528362 + C 0.940225697442 0.065300028800 0.067325713621 + C 0.005000326287 0.256437874160 0.759663658740 + C 0.947812356909 0.313167619931 0.809923547675 + C 0.008663239962 0.495914686922 0.506239968192 + C 0.943353025632 0.560180633058 0.563196229083 + C 0.013920473138 0.743390376722 0.263010174290 + C 0.932351580430 0.813907919823 0.305260706607 + C 0.995667779299 0.251041781983 0.999593964958 + C 0.939016692251 0.304484377443 0.074623711852 + C 0.993598631134 0.495926190181 0.744771486535 + C 0.940145646210 0.566184288830 0.811808664698 + C 0.997155150560 0.749128837690 0.495896360350 + C 0.937543512677 0.828669304345 0.552993705498 + C 0.998909664535 0.006732751341 0.244852463890 + C 0.932771309955 0.063116510777 0.304431544572 + C 0.002371664398 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0.746736163976 0.999970428975 0.247849375779 + C 0.689896777618 0.066465901503 0.308470868976 + C 0.756037359523 0.505551295367 0.993842146901 + C 0.685692622843 0.555250185621 0.061160565386 + C 0.749944284842 0.749923215638 0.755311741868 + C 0.688308486037 0.822621310060 0.810710319811 + C 0.743408663199 0.992895885569 0.508038634591 + C 0.690309086449 0.062193756666 0.559741650353 + C 0.754593862899 0.251087511594 0.247728419605 + C 0.685297290496 0.309959592659 0.302568318642 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..30efb6efdb3e73c0e2b785c5e10feae3e3ed33f1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-252' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..738b38ac4d52f791d8e40fce6b76aa4caa854bc7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-252' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 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0.756037359523 0.505551295367 0.993842146901 + C 0.685692622843 0.555250185621 0.061160565386 + C 0.749944284842 0.749923215638 0.755311741868 + C 0.688308486037 0.822621310060 0.810710319811 + C 0.743408663199 0.992895885569 0.508038634591 + C 0.690309086449 0.062193756666 0.559741650353 + C 0.754593862899 0.251087511594 0.247728419605 + C 0.685297290496 0.309959592659 0.302568318642 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..f882db038d518f03ab60396ddd33bccc601ddbf4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 253, + "prefix": "diamond-zg-A7-sc4-253", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_00", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..25290cec894a644c9ff46483ff09d0427a5d5438 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-253", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-253" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..4ac107d47fd93203b4045a9ccda49d6b4a7c3deb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-253' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003656130103 0.994689065668 0.008228742986 + C 0.938723463702 0.063739418835 0.066389888537 + C 0.004203921330 0.253829147945 0.757629882188 + C 0.945086365554 0.314370866572 0.810243536711 + C 0.007089758023 0.497863378665 0.505929712592 + C 0.940624379082 0.559352668869 0.562953900205 + C 0.011435991510 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0.757423117252 0.504596207009 0.500597585802 + C 0.688356030199 0.561727292992 0.566940602662 + C 0.744471720692 0.745171747467 0.250325963075 + C 0.692710806845 0.818709297589 0.309318220150 + C 0.755996682411 0.246868713747 0.006464582614 + C 0.693996569230 0.314933944268 0.059350080983 + C 0.747342629113 0.503573037116 0.744896124057 + C 0.686436901295 0.566690096125 0.809159870307 + C 0.746821074940 0.751333459074 0.491059503529 + C 0.687831449788 0.817548737064 0.561242336512 + C 0.749050214658 0.000399410963 0.248593237339 + C 0.689217303451 0.065693443959 0.310157021248 + C 0.755537976073 0.504041658384 0.996468316260 + C 0.684403310278 0.557749261721 0.060195735768 + C 0.749708408107 0.749185729340 0.753017262967 + C 0.690521149901 0.821616956759 0.811642349282 + C 0.744608922709 0.994152989786 0.505530976638 + C 0.688606787794 0.062764576272 0.560902395295 + C 0.754041605828 0.251355186497 0.248380465648 + C 0.686466227863 0.311781795286 0.305142782029 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..048716e43b78b2814238cea008f227ab6e47f4be --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-253' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6ab2d2574ccd283a20f1d2c98dc652f85a3f9a98 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-253' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003656130103 0.994689065668 0.008228742986 + C 0.938723463702 0.063739418835 0.066389888537 + C 0.004203921330 0.253829147945 0.757629882188 + C 0.945086365554 0.314370866572 0.810243536711 + C 0.007089758023 0.497863378665 0.505929712592 + C 0.940624379082 0.559352668869 0.562953900205 + C 0.011435991510 0.744521702662 0.260852782039 + C 0.931940766327 0.813093490448 0.305405414849 + C 0.998449168733 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0.744471720692 0.745171747467 0.250325963075 + C 0.692710806845 0.818709297589 0.309318220150 + C 0.755996682411 0.246868713747 0.006464582614 + C 0.693996569230 0.314933944268 0.059350080983 + C 0.747342629113 0.503573037116 0.744896124057 + C 0.686436901295 0.566690096125 0.809159870307 + C 0.746821074940 0.751333459074 0.491059503529 + C 0.687831449788 0.817548737064 0.561242336512 + C 0.749050214658 0.000399410963 0.248593237339 + C 0.689217303451 0.065693443959 0.310157021248 + C 0.755537976073 0.504041658384 0.996468316260 + C 0.684403310278 0.557749261721 0.060195735768 + C 0.749708408107 0.749185729340 0.753017262967 + C 0.690521149901 0.821616956759 0.811642349282 + C 0.744608922709 0.994152989786 0.505530976638 + C 0.688606787794 0.062764576272 0.560902395295 + C 0.754041605828 0.251355186497 0.248380465648 + C 0.686466227863 0.311781795286 0.305142782029 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..13bf09e271631fc5a6be1bde4de32dfebcbd90f0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 254, + "prefix": "diamond-zg-A7-sc4-254", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_00", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c4bdc5dea36afb71aadda8de6f3de2cee2f8da52 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-254", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-254" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..da65d1800d3585893f7c76c2cb0143db3bd36d3b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-254' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 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0.689436846362 0.065352918014 0.308700097330 + C 0.753666713373 0.504421841722 0.994143289178 + C 0.687841059241 0.556197284104 0.062762174473 + C 0.750206597664 0.750697032454 0.755081229418 + C 0.685711442786 0.818814124477 0.810629102937 + C 0.745341679069 0.995015694825 0.506725017683 + C 0.690675980044 0.061768345726 0.559892194364 + C 0.752962285543 0.250302695356 0.248156267415 + C 0.685175406484 0.309344853361 0.304715131984 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6f417edff3b4bf1c03eb3d1d265484a6e08f7347 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-254' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0f28848e21042d0ce35fc5e2bd711e0e5c98ca66 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-254' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003827177603 0.996667122509 0.004443313665 + C 0.940432166932 0.065529418452 0.065967590872 + C 0.003419676433 0.255986057176 0.757103672663 + C 0.945636112737 0.311646836621 0.810828379206 + C 0.006118427349 0.495907860334 0.503583981877 + C 0.943299269868 0.562110984739 0.563107643718 + C 0.009787528611 0.745400897766 0.258982970724 + C 0.935209750291 0.814052895738 0.308557394621 + C 0.994945749103 0.248972611384 0.999584714574 + C 0.938973317184 0.306840159524 0.071412180309 + C 0.997266000192 0.497299391491 0.746094705601 + C 0.940987388983 0.565395357390 0.813516078796 + C 0.998342046299 0.751468617451 0.496461857258 + C 0.936496033025 0.823625589359 0.555599059002 + C 0.999288206151 0.004342616060 0.247297803578 + C 0.934380909301 0.063941638608 0.307027318489 + C 0.000144761652 0.496903901147 0.998395978935 + C 0.933377107445 0.559874179352 0.057200090659 + C 0.993477031539 0.747187878798 0.743650855127 + C 0.943302389557 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0.500353299764 + C 0.683001603677 0.312533903825 0.566279867155 + C 0.752009992065 0.500447632101 0.246560408657 + C 0.688094296211 0.558042527812 0.311766931101 + C 0.749367284539 0.997760124225 0.003576202939 + C 0.681727501138 0.059413494104 0.053731593282 + C 0.750054543821 0.251235593680 0.748612605862 + C 0.693470409140 0.314108581238 0.815193271494 + C 0.757483395896 0.501347446527 0.500201444944 + C 0.688778407209 0.562831507632 0.563365843463 + C 0.745128720451 0.744680142014 0.251249469422 + C 0.691115545662 0.816744600920 0.312206811327 + C 0.757362682198 0.253748025623 0.005942308337 + C 0.695163063501 0.315287931891 0.061170151553 + C 0.748622055246 0.505941364928 0.745568969036 + C 0.686072491564 0.570699294511 0.805846345320 + C 0.746284070654 0.752412509293 0.490933461136 + C 0.684398920466 0.815552477263 0.556305786649 + C 0.745973594206 0.999555333862 0.248127909120 + C 0.689436846362 0.065352918014 0.308700097330 + C 0.753666713373 0.504421841722 0.994143289178 + C 0.687841059241 0.556197284104 0.062762174473 + C 0.750206597664 0.750697032454 0.755081229418 + C 0.685711442786 0.818814124477 0.810629102937 + C 0.745341679069 0.995015694825 0.506725017683 + C 0.690675980044 0.061768345726 0.559892194364 + C 0.752962285543 0.250302695356 0.248156267415 + C 0.685175406484 0.309344853361 0.304715131984 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..6011f6477d3208cdcf7870efc166190d142949e2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 255, + "prefix": "diamond-zg-A7-sc4-255", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_01", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..719784bc6ae20e88e1137892cd0164d2cc8ba750 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-255", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-255" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..886dea00dc078781b4a52d2b6c6caa984ef23e2d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-255' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004192487362 0.995784078299 0.005228483078 + C 0.939688001554 0.065304729012 0.065285282969 + C 0.005794629023 0.256663987565 0.758427556616 + C 0.944406128781 0.311662762766 0.811129223036 + C 0.008903433461 0.497277599205 0.505594963164 + C 0.940625047507 0.559213313750 0.563744752019 + C 0.011787113958 0.744215382359 0.260393438811 + C 0.931793438533 0.811531721153 0.307402453422 + C 0.997410863084 0.250345985969 0.000546242020 + C 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a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b44b3ef1b23829ab9f868f74ab23a75b5b0985f5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-255' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..439227068dc1fc1c0b023c8b717a92e2b840de55 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-255' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004192487362 0.995784078299 0.005228483078 + C 0.939688001554 0.065304729012 0.065285282969 + C 0.005794629023 0.256663987565 0.758427556616 + C 0.944406128781 0.311662762766 0.811129223036 + C 0.008903433461 0.497277599205 0.505594963164 + C 0.940625047507 0.559213313750 0.563744752019 + C 0.011787113958 0.744215382359 0.260393438811 + C 0.931793438533 0.811531721153 0.307402453422 + C 0.997410863084 0.250345985969 0.000546242020 + C 0.937845988902 0.306743214159 0.071545784866 + C 0.994990674519 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0.756852379478 0.248754611108 0.007201856375 + C 0.696470481100 0.315801562501 0.061140279495 + C 0.748482428886 0.505720928858 0.744944193329 + C 0.685255873111 0.569753297623 0.806407353316 + C 0.748655322393 0.753010159762 0.491496028051 + C 0.686971085889 0.817126587163 0.559836386823 + C 0.746071554183 0.000644824950 0.248864795926 + C 0.689185651040 0.063780021467 0.311466910789 + C 0.750576794335 0.502792523229 0.993726326721 + C 0.687843756581 0.558179150787 0.060824121051 + C 0.750529141018 0.751196207617 0.753514081658 + C 0.686452687703 0.820388071248 0.810275620153 + C 0.741888978279 0.994658100654 0.505158106230 + C 0.689871641246 0.063863839717 0.559942303909 + C 0.753430070369 0.250179232603 0.248468795574 + C 0.685470657439 0.310808710626 0.305524086241 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..0ea4539630e06ab45b295547b193dd15073b19d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 256, + "prefix": "diamond-zg-A7-sc4-256", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_01", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e31299a48d9897cf4f3ff0e05558fa86e40df3a8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-256", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-256" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..cf2828ac24b092b5e17360192f4f567dba888b73 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-256' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003290820343 0.995572109877 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b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f44bf633526a379641ee157e4335633d6b62eb59 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-256' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003290820343 0.995572109877 0.007443573574 + C 0.939467629081 0.063964108275 0.067072196440 + C 0.001828968740 0.253151217555 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0.507097888092 + C 0.689411126592 0.060669082282 0.560852285750 + C 0.753573821002 0.251478649250 0.248067937489 + C 0.686170976908 0.310317938020 0.304333827773 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..620816df5996732adb437ac356ab6bdc94a3bddd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 258, + "prefix": "diamond-zg-A7-sc4-258", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_02", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c219431255d2c3f03b644baca8043f92e2628569 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-258", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-258" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..232a88952cb0b8e9e35ab5e2485efa749cb2ee24 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-258' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004828100822 0.997347446677 0.006842449656 + C 0.937652979725 0.062387407118 0.066426151385 + C 0.004021508457 0.255020600380 0.757494909362 + C 0.946387156710 0.315078670665 0.809900028907 + C 0.006466002260 0.498831586684 0.502435858836 + C 0.943867512467 0.560741069324 0.564228170664 + C 0.010560766475 0.744602371411 0.258969608249 + C 0.934924154665 0.813607523368 0.307781656080 + C 0.995961509182 0.250726715528 0.000711682590 + C 0.939206871537 0.307197792187 0.071348847235 + C 0.993935787307 0.495939445610 0.746507160074 + C 0.938595698431 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b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ff21d5a3062ae1878fe19dd5e8d19fdeb9a0838d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-258' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..af77de0f491b05794140bba084f5c61c75fd9274 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-258' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004828100822 0.997347446677 0.006842449656 + C 0.937652979725 0.062387407118 0.066426151385 + C 0.004021508457 0.255020600380 0.757494909362 + C 0.946387156710 0.315078670665 0.809900028907 + C 0.006466002260 0.498831586684 0.502435858836 + C 0.943867512467 0.560741069324 0.564228170664 + C 0.010560766475 0.744602371411 0.258969608249 + C 0.934924154665 0.813607523368 0.307781656080 + C 0.995961509182 0.250726715528 0.000711682590 + C 0.939206871537 0.307197792187 0.071348847235 + C 0.993935787307 0.495939445610 0.746507160074 + C 0.938595698431 0.565130197360 0.813152481633 + C 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0.060023088367 + C 0.746926157508 0.503626673216 0.745187244500 + C 0.686823581087 0.570110695983 0.805480107177 + C 0.747172945465 0.752249489188 0.492987941353 + C 0.686463193180 0.816182484539 0.558211518192 + C 0.748796253017 0.999512058172 0.249917932922 + C 0.688227469652 0.065050172800 0.309334080978 + C 0.755084734411 0.504667711645 0.993940672798 + C 0.686595541516 0.558361106283 0.061094197487 + C 0.749269764429 0.750857929793 0.753653595032 + C 0.688003221869 0.820196765146 0.811105339781 + C 0.743512666531 0.993142637505 0.506592832816 + C 0.689728215028 0.063105996996 0.558459314042 + C 0.752368320682 0.251584980197 0.247484538960 + C 0.684951051073 0.310402546265 0.306056098131 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..ff07cb09ec858a3728335b8ac50a897689e981d8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 260, + "prefix": "diamond-zg-A7-sc4-260", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_03", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6fe398f7b694fe086f06a84c56e8027ae8ccf1ae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-260", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-260" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..2ea5911a83815e522598fc71f494e7d1824da299 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-260' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003858219992 0.994550273163 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0.753035498749 + C 0.689274319160 0.821039708955 0.812332054450 + C 0.744545491628 0.995847890311 0.504808549651 + C 0.690278014106 0.061928722991 0.560513397405 + C 0.753300063978 0.251000798301 0.248586534934 + C 0.684678039843 0.308986855518 0.304127545617 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2ea6bef22e15ae77c98da34c432400ea5188d7e0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-260' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..507700f1e7ede5f85c903dcf97f60df1171ec23e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-260' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003858219992 0.994550273163 0.006912435318 + C 0.939298847655 0.064079806567 0.066353158655 + C 0.004146309660 0.255739759776 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0.996743821667 0.004755981583 + C 0.682000403479 0.059275505349 0.054487342502 + C 0.751327468364 0.250325883029 0.750897587545 + C 0.695003789852 0.313986470490 0.816314781002 + C 0.755806731373 0.502679957137 0.498944911235 + C 0.688650175725 0.560770144778 0.565094613922 + C 0.744610810366 0.745528113630 0.250747837593 + C 0.691255102576 0.819159432013 0.307948150563 + C 0.755714602766 0.248330706218 0.008176825452 + C 0.693491149641 0.313628936902 0.060623358389 + C 0.747140182537 0.504022632886 0.745858293056 + C 0.687737568271 0.569362961347 0.807023469194 + C 0.746836787882 0.752232955072 0.490778435165 + C 0.685213494920 0.814086723299 0.558792102083 + C 0.747831893261 0.001004184220 0.247315119358 + C 0.688483997542 0.064061654301 0.310047429230 + C 0.756209677121 0.504717532805 0.994822499790 + C 0.684425313643 0.555454990517 0.062195421006 + C 0.750068254848 0.750167068484 0.753035498749 + C 0.689274319160 0.821039708955 0.812332054450 + C 0.744545491628 0.995847890311 0.504808549651 + C 0.690278014106 0.061928722991 0.560513397405 + C 0.753300063978 0.251000798301 0.248586534934 + C 0.684678039843 0.308986855518 0.304127545617 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..b6c972ca5ee677a2cc420eaf6bf12c588bf338dc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 261, + "prefix": "diamond-zg-A7-sc4-261", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_04", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..64bce4de38ba0e0f98e17e757a081a8f14c6ae05 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-261", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-261" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..7a6cb720399e1a07bd8703bcaaaedbcf2ba59324 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-261' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003363760962 0.994396833768 0.005946556336 + C 0.941158102209 0.065464086224 0.067783190772 + C 0.004345736939 0.254436978409 0.757086216637 + C 0.943791930359 0.312007680855 0.810271907023 + C 0.006219802748 0.496448670507 0.504135983595 + C 0.942145413320 0.559008938775 0.566145548116 + C 0.009833549717 0.744839837415 0.258891277191 + C 0.933614454529 0.815220077382 0.304828614663 + C 0.997311890203 0.251701659035 0.000546270231 + C 0.937824038896 0.306936039941 0.069268685283 + C 0.995602955231 0.497742045366 0.745738054208 + C 0.940013081149 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0.693867157050 0.316297639813 0.059349201912 + C 0.746450281693 0.505220559682 0.744056203255 + C 0.689665035874 0.569701404079 0.807656916102 + C 0.747455601242 0.752292936400 0.492494329409 + C 0.683545652510 0.816460036490 0.557498310941 + C 0.749811720440 0.002075934172 0.247882738642 + C 0.691001513371 0.066884395580 0.309972792343 + C 0.754519183164 0.504063294499 0.994534377124 + C 0.687205514155 0.557328414630 0.061735780832 + C 0.750297239306 0.750458602382 0.755221753408 + C 0.687443877583 0.820576826872 0.809324493819 + C 0.744690124119 0.995840418470 0.504182821042 + C 0.691434300221 0.063934821999 0.559692729478 + C 0.754034186314 0.250498006272 0.249651191113 + C 0.684921915228 0.310404617919 0.305135345440 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..241f174ffd8d699c42d1ff44db9f6fe5e6673d7c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-261' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..dbb24b34230fac38236ea8c74e5ea52ea501b970 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-261' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003363760962 0.994396833768 0.005946556336 + C 0.941158102209 0.065464086224 0.067783190772 + C 0.004345736939 0.254436978409 0.757086216637 + C 0.943791930359 0.312007680855 0.810271907023 + C 0.006219802748 0.496448670507 0.504135983595 + C 0.942145413320 0.559008938775 0.566145548116 + C 0.009833549717 0.744839837415 0.258891277191 + C 0.933614454529 0.815220077382 0.304828614663 + C 0.997311890203 0.251701659035 0.000546270231 + C 0.937824038896 0.306936039941 0.069268685283 + C 0.995602955231 0.497742045366 0.745738054208 + C 0.940013081149 0.564287143547 0.812912583832 + C 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0.059349201912 + C 0.746450281693 0.505220559682 0.744056203255 + C 0.689665035874 0.569701404079 0.807656916102 + C 0.747455601242 0.752292936400 0.492494329409 + C 0.683545652510 0.816460036490 0.557498310941 + C 0.749811720440 0.002075934172 0.247882738642 + C 0.691001513371 0.066884395580 0.309972792343 + C 0.754519183164 0.504063294499 0.994534377124 + C 0.687205514155 0.557328414630 0.061735780832 + C 0.750297239306 0.750458602382 0.755221753408 + C 0.687443877583 0.820576826872 0.809324493819 + C 0.744690124119 0.995840418470 0.504182821042 + C 0.691434300221 0.063934821999 0.559692729478 + C 0.754034186314 0.250498006272 0.249651191113 + C 0.684921915228 0.310404617919 0.305135345440 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..ad20484242d0b467b081d3775a2e1ab1ac78f220 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 262, + "prefix": "diamond-zg-A7-sc4-262", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_04", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..02fcf70d040cbbde4f19837d2e0948dd3aafce54 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-262", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-262" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..6e4eba45bd49b6387c514553077098ad3ab5c3ec --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-262' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004119546744 0.996959354409 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0.752876738977 + C 0.688788715103 0.819854254363 0.812946958400 + C 0.745260477659 0.993328266141 0.508073173280 + C 0.687848467617 0.060598099999 0.561101860181 + C 0.752969705057 0.251159875581 0.246885541950 + C 0.686719719119 0.310722030727 0.304722568574 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3813f0a3a5352028587f05a9271245dc6b455d1b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-262' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3ea506b937d256108155b99e98cf24407f60ce6f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-262' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004119546744 0.996959354409 0.006725500315 + C 0.937997528425 0.063804751063 0.064574288637 + C 0.003277860824 0.255378226711 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