Add files using upload-large-folder tool

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/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')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/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())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/eig_report.txt

@@ -0,0 +1,15 @@
+k-points: 2
+  k=[0.0, 0.0, 0.0] nbnd=268 range=[-8.105,18.525] eV
+  k=[0.0, 1.08, 1.08] nbnd=268 range=[-8.090,18.602] eV
+k=[0.0, 0.0, 0.0]  ndim=1664  compare n=268
+  HPRO[:10]=[-7.9928, -6.5104, -6.4266, -6.3707, -6.3352, -6.2908, -6.2542, -6.2203, -6.1038, -5.8664]
+  QE  [:10]=[-8.1048, -6.5843, -6.5008, -6.4448, -6.4084, -6.3647, -6.3288, -6.2936, -6.1776, -5.9414]
+  MAE=0.0562 eV  MAX=0.1120 eV
+k=[0.0, 1.08, 1.08]  ndim=1664  compare n=268
+  HPRO[:10]=[-7.9796, -6.6179, -6.5051, -6.4564, -6.4016, -6.2291, -6.1605, -6.0999, -6.0189, -5.9733]
+  QE  [:10]=[-8.0902, -6.6938, -6.5811, -6.5318, -6.4769, -6.301, -6.2351, -6.1721, -6.0926, -6.0465]
+  MAE=0.0562 eV  MAX=0.1106 eV
+
+GAP CALC: natoms=128 n_occ=256
+  HPRO: VBM_avg(top3 Γ)=13.7751  CBM(Q)=17.7771  gap=4.0020 eV
+  QE: VBM_avg(top3 Γ)=13.7417  CBM(Q)=17.7432  gap=4.0015 eV

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "ZG",
+  "frame_id": "sc4/ZG",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc4/ZG",
+  "supercell": "sc4"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/nscf.in

@@ -0,0 +1,159 @@
+ &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 =  128
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 268
+/
+&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}
+       -7.09465815     0.00000000     7.09465815
+        0.00000000     7.09465815     7.09465815
+       -7.09465815     7.09465815     0.00000000
+ATOMIC_POSITIONS {angstrom}
+   C       0.01840620       0.01428951      -0.05720820
+   C       0.89819028       0.92807464       0.88723385
+   C      -1.74844318       0.08708253       1.78143889
+   C      -0.95653928       0.87650819       2.60833413
+   C      -3.56043465       0.01165274       3.47837983
+   C      -2.68838628       0.87805333       4.38996164
+   C      -5.32591648       0.03461609       5.20995895
+   C      -4.44546919       0.85529366       6.24328452
+   C       0.02123460       1.77710247       1.80272867
+   C       0.94419925       2.68271443       2.60894215
+   C      -1.76732095       1.72335377       3.55991693
+   C      -0.90487952       2.67668337       4.43977827
+   C      -3.55413671       1.74675858       5.33166760
+   C      -2.71214528       2.69653237       6.29503960
+   C      -5.34293607       1.78223754       7.13696782
+   C      -4.45222365       2.62019356       8.01039878
+   C      -0.01243334       3.53210747       3.51888751
+   C       0.87992154       4.38620314       4.44705045
+   C      -1.78393017       3.48103065       5.34194176
+   C      -0.88324559       4.48610028       6.17763124
+   C      -3.53631245       3.55219024       7.16567326
+   C      -2.72255790       4.45178017       8.05662347
+   C      -5.34691128       3.56027311       8.92574711
+   C      -4.41927911       4.39764117       9.74187756
+   C       0.03540471       5.38034645       5.28521114
+   C       0.86218959       6.24651928       6.17275603
+   C      -1.78423217       5.30384108       7.07601015
+   C      -0.91597240       6.17639814       7.98410135
+   C      -3.59107853       5.29157430       8.90837034
+   C      -2.72716822       6.16690056       9.70978787
+   C      -5.33914847       5.25563581      10.65119685
+   C      -4.45173803       6.18589773      11.48444120
+   C      -1.77301989       1.72558518      -0.02322723
+   C      -0.86981193       2.64603849       0.92466531
+   C      -3.52335236       1.77356471       1.70807998
+   C      -2.64822275       2.66294068       2.63323492
+   C      -5.28125098       1.76938481       3.63274807
+   C      -4.44764643       2.66299787       4.48637620
+   C      -7.05511367       1.79495583       5.31749247
+   C      -6.22939033       2.66190022       6.24987142
+   C      -1.74527264       3.54651637       1.75788457
+   C      -0.86458856       4.43301177       2.70087982
+   C      -3.56767372       3.55871894       3.53563821
+   C      -2.63900510       4.35683751       4.42433693
+   C      -5.33041243       3.59348353       5.33947456
+   C      -4.41660021       4.54765192       6.21701920
+   C      -7.13269662       3.47792432       7.15268809
+   C      -6.22592380       4.44610330       7.97919303
+   C      -1.77080955       5.33244418       3.55532867
+   C      -0.83320321       6.16091366       4.34536637
+   C      -3.56756636       5.32736429       5.28948335
+   C      -2.60522078       6.25103429       6.21102627
+   C      -5.32382954       5.39514967       7.09842367
+   C      -4.49023603       6.24205343       7.97626128
+   C      -7.08710504       5.34732365       8.84825045
+   C      -6.16651629       6.18851543       9.72834858
+   C      -1.72371497       7.03589979       5.36157203
+   C      -0.91389249       7.97921510       6.17851317
+   C      -3.50807356       7.15445496       7.12923411
+   C      -2.59185935       7.93893920       7.98387761
+   C      -5.38774003       7.07494260       8.87724887
+   C      -4.40445583       7.99260563       9.77087999
+   C      -7.09567453       7.09103310      10.58216132
+   C      -6.15737790       8.06289432      11.52772410
+   C      -3.48257679       3.55422300      -0.04536984
+   C      -2.66424803       4.42864626       0.90579356
+   C      -5.28717768       3.48661221       1.82162449
+   C      -4.46114130       4.47548499       2.63857868
+   C      -7.01922134       3.48973659       3.62818290
+   C      -6.16044410       4.39457297       4.38121857
+   C      -8.86973187       3.51659389       5.25854248
+   C      -7.95778485       4.44594076       6.25479479
+   C      -3.58619730       5.27899347       1.75038464
+   C      -2.62128218       6.15988223       2.67105968
+   C      -5.36822615       5.31869748       3.57515860
+   C      -4.41208520       6.21716468       4.48181704
+   C      -7.06792326       5.38153540       5.30393841
+   C      -6.21584630       6.27646584       6.20445543
+   C      -8.82108714       5.38819855       7.05459294
+   C      -7.92028016       6.25205769       8.02879394
+   C      -3.61588902       7.08308266       3.59149592
+   C      -2.60614385       8.00608946       4.49321092
+   C      -5.34442903       7.09539962       5.35168215
+   C      -4.38561720       7.98879797       6.18613853
+   C      -7.17016319       7.14134237       7.09858220
+   C      -6.22030011       7.99985774       7.91218625
+   C      -8.86139616       7.11701649       8.87699904
+   C      -7.96420420       7.94751270       9.81195154
+   C      -3.53980406       8.85050595       5.31824598
+   C      -2.66228049       9.71227213       6.19521571
+   C      -5.27582193       8.94313894       7.06612228
+   C      -4.41692127       9.78026319       7.90902273
+   C      -7.09612202       8.86111924       8.86738908
+   C      -6.15163481       9.72130617       9.80533555
+   C      -8.86916298       8.85283269      10.63728158
+   C      -7.99917948       9.75393365      11.51354998
+   C      -5.33286458       5.33038233      -0.03162314
+   C      -4.40855847       6.18051684       0.85655385
+   C      -7.08677895       5.30482235       1.85249413
+   C      -6.21071724       6.22003924       2.63426635
+   C      -8.85404672       5.28273391       3.51244309
+   C      -7.92544232       6.25482489       4.46154664
+   C     -10.68719654       5.29512511       5.29726221
+   C      -9.77817625       6.15969661       6.18159241
+   C      -5.28628170       7.10208183       1.75864309
+   C      -4.46027341       7.90605988       2.67991411
+   C      -7.10887341       7.10498549       3.54440937
+   C      -6.23080002       8.00563795       4.39065796
+   C      -8.91836657       7.11857667       5.28919940
+   C      -7.97023826       7.99874905       6.19868925
+   C     -10.59950799       7.06424804       7.09555012
+   C      -9.79879179       8.00624698       7.98726386
+   C      -5.32437235       8.91452179       3.50212679
+   C      -4.50028143       9.75778746       4.40245618
+   C      -7.11416701       8.86824995       5.36905892
+   C      -6.23444212       9.76365296       6.26061013
+   C      -8.90774125       8.81773399       7.13240465
+   C      -7.99809989       9.75745837       8.02005288
+   C     -10.63596621       8.85653098       8.88581434
+   C      -9.78990825       9.75481257       9.76364092
+   C      -5.38694940      10.63870632       5.31836437
+   C      -4.43163018      11.48236529       6.17839077
+   C      -7.06562863      10.67029936       7.09454377
+   C      -6.22187735      11.57387956       8.03185713
+   C      -8.78919812      10.64704103       8.86554897
+   C      -8.01160078      11.51224464       9.73830569
+   C     -10.67911768      10.63558293      10.62302317
+   C      -9.79695569      11.46136548      11.52699267

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'ZG-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/ZG/scf.in

@@ -0,0 +1,156 @@
+ &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 =  128
+  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}
+       -7.09465815     0.00000000     7.09465815
+        0.00000000     7.09465815     7.09465815
+       -7.09465815     7.09465815     0.00000000
+ATOMIC_POSITIONS {angstrom}
+   C       0.01840620       0.01428951      -0.05720820
+   C       0.89819028       0.92807464       0.88723385
+   C      -1.74844318       0.08708253       1.78143889
+   C      -0.95653928       0.87650819       2.60833413
+   C      -3.56043465       0.01165274       3.47837983
+   C      -2.68838628       0.87805333       4.38996164
+   C      -5.32591648       0.03461609       5.20995895
+   C      -4.44546919       0.85529366       6.24328452
+   C       0.02123460       1.77710247       1.80272867
+   C       0.94419925       2.68271443       2.60894215
+   C      -1.76732095       1.72335377       3.55991693
+   C      -0.90487952       2.67668337       4.43977827
+   C      -3.55413671       1.74675858       5.33166760
+   C      -2.71214528       2.69653237       6.29503960
+   C      -5.34293607       1.78223754       7.13696782
+   C      -4.45222365       2.62019356       8.01039878
+   C      -0.01243334       3.53210747       3.51888751
+   C       0.87992154       4.38620314       4.44705045
+   C      -1.78393017       3.48103065       5.34194176
+   C      -0.88324559       4.48610028       6.17763124
+   C      -3.53631245       3.55219024       7.16567326
+   C      -2.72255790       4.45178017       8.05662347
+   C      -5.34691128       3.56027311       8.92574711
+   C      -4.41927911       4.39764117       9.74187756
+   C       0.03540471       5.38034645       5.28521114
+   C       0.86218959       6.24651928       6.17275603
+   C      -1.78423217       5.30384108       7.07601015
+   C      -0.91597240       6.17639814       7.98410135
+   C      -3.59107853       5.29157430       8.90837034
+   C      -2.72716822       6.16690056       9.70978787
+   C      -5.33914847       5.25563581      10.65119685
+   C      -4.45173803       6.18589773      11.48444120
+   C      -1.77301989       1.72558518      -0.02322723
+   C      -0.86981193       2.64603849       0.92466531
+   C      -3.52335236       1.77356471       1.70807998
+   C      -2.64822275       2.66294068       2.63323492
+   C      -5.28125098       1.76938481       3.63274807
+   C      -4.44764643       2.66299787       4.48637620
+   C      -7.05511367       1.79495583       5.31749247
+   C      -6.22939033       2.66190022       6.24987142
+   C      -1.74527264       3.54651637       1.75788457
+   C      -0.86458856       4.43301177       2.70087982
+   C      -3.56767372       3.55871894       3.53563821
+   C      -2.63900510       4.35683751       4.42433693
+   C      -5.33041243       3.59348353       5.33947456
+   C      -4.41660021       4.54765192       6.21701920
+   C      -7.13269662       3.47792432       7.15268809
+   C      -6.22592380       4.44610330       7.97919303
+   C      -1.77080955       5.33244418       3.55532867
+   C      -0.83320321       6.16091366       4.34536637
+   C      -3.56756636       5.32736429       5.28948335
+   C      -2.60522078       6.25103429       6.21102627
+   C      -5.32382954       5.39514967       7.09842367
+   C      -4.49023603       6.24205343       7.97626128
+   C      -7.08710504       5.34732365       8.84825045
+   C      -6.16651629       6.18851543       9.72834858
+   C      -1.72371497       7.03589979       5.36157203
+   C      -0.91389249       7.97921510       6.17851317
+   C      -3.50807356       7.15445496       7.12923411
+   C      -2.59185935       7.93893920       7.98387761
+   C      -5.38774003       7.07494260       8.87724887
+   C      -4.40445583       7.99260563       9.77087999
+   C      -7.09567453       7.09103310      10.58216132
+   C      -6.15737790       8.06289432      11.52772410
+   C      -3.48257679       3.55422300      -0.04536984
+   C      -2.66424803       4.42864626       0.90579356
+   C      -5.28717768       3.48661221       1.82162449
+   C      -4.46114130       4.47548499       2.63857868
+   C      -7.01922134       3.48973659       3.62818290
+   C      -6.16044410       4.39457297       4.38121857
+   C      -8.86973187       3.51659389       5.25854248
+   C      -7.95778485       4.44594076       6.25479479
+   C      -3.58619730       5.27899347       1.75038464
+   C      -2.62128218       6.15988223       2.67105968
+   C      -5.36822615       5.31869748       3.57515860
+   C      -4.41208520       6.21716468       4.48181704
+   C      -7.06792326       5.38153540       5.30393841
+   C      -6.21584630       6.27646584       6.20445543
+   C      -8.82108714       5.38819855       7.05459294
+   C      -7.92028016       6.25205769       8.02879394
+   C      -3.61588902       7.08308266       3.59149592
+   C      -2.60614385       8.00608946       4.49321092
+   C      -5.34442903       7.09539962       5.35168215
+   C      -4.38561720       7.98879797       6.18613853
+   C      -7.17016319       7.14134237       7.09858220
+   C      -6.22030011       7.99985774       7.91218625
+   C      -8.86139616       7.11701649       8.87699904
+   C      -7.96420420       7.94751270       9.81195154
+   C      -3.53980406       8.85050595       5.31824598
+   C      -2.66228049       9.71227213       6.19521571
+   C      -5.27582193       8.94313894       7.06612228
+   C      -4.41692127       9.78026319       7.90902273
+   C      -7.09612202       8.86111924       8.86738908
+   C      -6.15163481       9.72130617       9.80533555
+   C      -8.86916298       8.85283269      10.63728158
+   C      -7.99917948       9.75393365      11.51354998
+   C      -5.33286458       5.33038233      -0.03162314
+   C      -4.40855847       6.18051684       0.85655385
+   C      -7.08677895       5.30482235       1.85249413
+   C      -6.21071724       6.22003924       2.63426635
+   C      -8.85404672       5.28273391       3.51244309
+   C      -7.92544232       6.25482489       4.46154664
+   C     -10.68719654       5.29512511       5.29726221
+   C      -9.77817625       6.15969661       6.18159241
+   C      -5.28628170       7.10208183       1.75864309
+   C      -4.46027341       7.90605988       2.67991411
+   C      -7.10887341       7.10498549       3.54440937
+   C      -6.23080002       8.00563795       4.39065796
+   C      -8.91836657       7.11857667       5.28919940
+   C      -7.97023826       7.99874905       6.19868925
+   C     -10.59950799       7.06424804       7.09555012
+   C      -9.79879179       8.00624698       7.98726386
+   C      -5.32437235       8.91452179       3.50212679
+   C      -4.50028143       9.75778746       4.40245618
+   C      -7.11416701       8.86824995       5.36905892
+   C      -6.23444212       9.76365296       6.26061013
+   C      -8.90774125       8.81773399       7.13240465
+   C      -7.99809989       9.75745837       8.02005288
+   C     -10.63596621       8.85653098       8.88581434
+   C      -9.78990825       9.75481257       9.76364092
+   C      -5.38694940      10.63870632       5.31836437
+   C      -4.43163018      11.48236529       6.17839077
+   C      -7.06562863      10.67029936       7.09454377
+   C      -6.22187735      11.57387956       8.03185713
+   C      -8.78919812      10.64704103       8.86554897
+   C      -8.01160078      11.51224464       9.73830569
+   C     -10.67911768      10.63558293      10.62302317
+   C      -9.79695569      11.46136548      11.52699267

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/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')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/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())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/eig_report.txt

@@ -0,0 +1,15 @@
+k-points: 2
+  k=[0.0, 0.0, 0.0] nbnd=268 range=[-8.046,18.508] eV
+  k=[0.0, 1.08, 1.08] nbnd=268 range=[-8.031,18.725] eV
+k=[0.0, 0.0, 0.0]  ndim=1664  compare n=268
+  HPRO[:10]=[-7.934, -6.2395, -6.2395, -6.2395, -6.2395, -6.2395, -6.2395, -6.2395, -6.2395, -5.663]
+  QE  [:10]=[-8.0457, -6.3126, -6.3126, -6.3126, -6.3126, -6.3126, -6.3126, -6.3126, -6.3126, -5.7376]
+  MAE=0.0551 eV  MAX=0.1117 eV
+k=[0.0, 1.08, 1.08]  ndim=1664  compare n=268
+  HPRO[:10]=[-7.9205, -6.4058, -6.4058, -6.4058, -6.4058, -6.0447, -6.0447, -6.0447, -6.0447, -6.0105]
+  QE  [:10]=[-8.0308, -6.4809, -6.4809, -6.4809, -6.4809, -6.1154, -6.1154, -6.1154, -6.1154, -6.0887]
+  MAE=0.0551 eV  MAX=0.1103 eV
+
+GAP CALC: natoms=128 n_occ=256
+  HPRO: VBM_avg(top3 Γ)=13.6691  CBM(Q)=18.1083  gap=4.4393 eV
+  QE: VBM_avg(top3 Γ)=13.6349  CBM(Q)=18.0740  gap=4.4391 eV

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "equil",
+  "frame_id": "sc4/equil",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc4/equil",
+  "supercell": "sc4"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/nscf.in

@@ -0,0 +1,160 @@
+ &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 =  128
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 268
+/
+&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}
+        -7.09465815      0.00000000      7.09465815
+         0.00000000      7.09465815      7.09465815
+        -7.09465815      7.09465815      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00000000      0.00000000      0.00000000
+  C     -13.30248403      7.98149042      7.98149042
+  C      -1.77366454      0.00000000      1.77366454
+  C      -7.98149042      7.98149042      2.66049681
+  C      -3.54732907      0.00000000      3.54732907
+  C      -9.75515496      7.98149042      4.43416134
+  C      -5.32099361      0.00000000      5.32099361
+  C     -11.52881949      7.98149042      6.20782588
+  C       0.00000000      1.77366454      1.77366454
+  C     -13.30248403      9.75515496      9.75515496
+  C      -1.77366454      1.77366454      3.54732907
+  C      -7.98149042      9.75515496      4.43416134
+  C      -3.54732907      1.77366454      5.32099361
+  C      -9.75515496      9.75515496      6.20782588
+  C      -5.32099361      1.77366454      7.09465815
+  C     -11.52881949      9.75515496      7.98149042
+  C       0.00000000      3.54732907      3.54732907
+  C     -13.30248403     11.52881949     11.52881949
+  C      -1.77366454      3.54732907      5.32099361
+  C      -7.98149042     11.52881949      6.20782588
+  C      -3.54732907      3.54732907      7.09465815
+  C      -9.75515496     11.52881949      7.98149042
+  C      -5.32099361      3.54732907      8.86832269
+  C     -11.52881949     11.52881949      9.75515496
+  C       0.00000000      5.32099361      5.32099361
+  C     -13.30248403     13.30248403     13.30248403
+  C      -1.77366454      5.32099361      7.09465815
+  C      -7.98149042     13.30248403      7.98149042
+  C      -3.54732907      5.32099361      8.86832269
+  C      -9.75515496     13.30248403      9.75515496
+  C      -5.32099361      5.32099361     10.64198722
+  C     -11.52881949     13.30248403     11.52881949
+  C      -1.77366454      1.77366454      0.00000000
+  C      -7.98149042      2.66049681      7.98149042
+  C      -3.54732907      1.77366454      1.77366454
+  C      -2.66049681      2.66049681      2.66049681
+  C      -5.32099361      1.77366454      3.54732907
+  C      -4.43416134      2.66049681      4.43416134
+  C      -7.09465815      1.77366454      5.32099361
+  C      -6.20782588      2.66049681      6.20782588
+  C      -1.77366454      3.54732907      1.77366454
+  C      -7.98149042      4.43416134      9.75515496
+  C      -3.54732907      3.54732907      3.54732907
+  C      -2.66049681      4.43416134      4.43416134
+  C      -5.32099361      3.54732907      5.32099361
+  C      -4.43416134      4.43416134      6.20782588
+  C      -7.09465815      3.54732907      7.09465815
+  C      -6.20782588      4.43416134      7.98149042
+  C      -1.77366454      5.32099361      3.54732907
+  C      -7.98149042      6.20782588     11.52881949
+  C      -3.54732907      5.32099361      5.32099361
+  C      -2.66049681      6.20782588      6.20782588
+  C      -5.32099361      5.32099361      7.09465815
+  C      -4.43416134      6.20782588      7.98149042
+  C      -7.09465815      5.32099361      8.86832269
+  C      -6.20782588      6.20782588      9.75515496
+  C      -1.77366454      7.09465815      5.32099361
+  C      -7.98149042      7.98149042     13.30248403
+  C      -3.54732907      7.09465815      7.09465815
+  C      -2.66049681      7.98149042      7.98149042
+  C      -5.32099361      7.09465815      8.86832269
+  C      -4.43416134      7.98149042      9.75515496
+  C      -7.09465815      7.09465815     10.64198722
+  C      -6.20782588      7.98149042     11.52881949
+  C      -3.54732907      3.54732907      0.00000000
+  C      -9.75515496      4.43416134      7.98149042
+  C      -5.32099361      3.54732907      1.77366454
+  C      -4.43416134      4.43416134      2.66049681
+  C      -7.09465815      3.54732907      3.54732907
+  C      -6.20782588      4.43416134      4.43416134
+  C      -8.86832269      3.54732907      5.32099361
+  C      -7.98149042      4.43416134      6.20782588
+  C      -3.54732907      5.32099361      1.77366454
+  C      -9.75515496      6.20782588      9.75515496
+  C      -5.32099361      5.32099361      3.54732907
+  C      -4.43416134      6.20782588      4.43416134
+  C      -7.09465815      5.32099361      5.32099361
+  C      -6.20782588      6.20782588      6.20782588
+  C      -8.86832269      5.32099361      7.09465815
+  C      -7.98149042      6.20782588      7.98149042
+  C      -3.54732907      7.09465815      3.54732907
+  C      -9.75515496      7.98149042     11.52881949
+  C      -5.32099361      7.09465815      5.32099361
+  C      -4.43416134      7.98149042      6.20782588
+  C      -7.09465815      7.09465815      7.09465815
+  C      -6.20782588      7.98149042      7.98149042
+  C      -8.86832269      7.09465815      8.86832269
+  C      -7.98149042      7.98149042      9.75515496
+  C      -3.54732907      8.86832269      5.32099361
+  C      -9.75515496      9.75515496     13.30248403
+  C      -5.32099361      8.86832269      7.09465815
+  C      -4.43416134      9.75515496      7.98149042
+  C      -7.09465815      8.86832269      8.86832269
+  C      -6.20782588      9.75515496      9.75515496
+  C      -8.86832269      8.86832269     10.64198722
+  C      -7.98149042      9.75515496     11.52881949
+  C      -5.32099361      5.32099361      0.00000000
+  C     -11.52881949      6.20782588      7.98149042
+  C      -7.09465815      5.32099361      1.77366454
+  C      -6.20782588      6.20782588      2.66049681
+  C      -8.86832269      5.32099361      3.54732907
+  C      -7.98149042      6.20782588      4.43416134
+  C     -10.64198722      5.32099361      5.32099361
+  C      -9.75515496      6.20782588      6.20782588
+  C      -5.32099361      7.09465815      1.77366454
+  C     -11.52881949      7.98149042      9.75515496
+  C      -7.09465815      7.09465815      3.54732907
+  C      -6.20782588      7.98149042      4.43416134
+  C      -8.86832269      7.09465815      5.32099361
+  C      -7.98149042      7.98149042      6.20782588
+  C     -10.64198722      7.09465815      7.09465815
+  C      -9.75515496      7.98149042      7.98149042
+  C      -5.32099361      8.86832269      3.54732907
+  C     -11.52881949      9.75515496     11.52881949
+  C      -7.09465815      8.86832269      5.32099361
+  C      -6.20782588      9.75515496      6.20782588
+  C      -8.86832269      8.86832269      7.09465815
+  C      -7.98149042      9.75515496      7.98149042
+  C     -10.64198722      8.86832269      8.86832269
+  C      -9.75515496      9.75515496      9.75515496
+  C      -5.32099361     10.64198722      5.32099361
+  C     -11.52881949     11.52881949     13.30248403
+  C      -7.09465815     10.64198722      7.09465815
+  C      -6.20782588     11.52881949      7.98149042
+  C      -8.86832269     10.64198722      8.86832269
+  C      -7.98149042     11.52881949      9.75515496
+  C     -10.64198722     10.64198722     10.64198722
+  C      -9.75515496     11.52881949     11.52881949
+

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'equil-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc4/equil/scf.in

@@ -0,0 +1,157 @@
+ &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 =  128
+  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}
+        -7.09465815      0.00000000      7.09465815
+         0.00000000      7.09465815      7.09465815
+        -7.09465815      7.09465815      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00000000      0.00000000      0.00000000
+  C     -13.30248403      7.98149042      7.98149042
+  C      -1.77366454      0.00000000      1.77366454
+  C      -7.98149042      7.98149042      2.66049681
+  C      -3.54732907      0.00000000      3.54732907
+  C      -9.75515496      7.98149042      4.43416134
+  C      -5.32099361      0.00000000      5.32099361
+  C     -11.52881949      7.98149042      6.20782588
+  C       0.00000000      1.77366454      1.77366454
+  C     -13.30248403      9.75515496      9.75515496
+  C      -1.77366454      1.77366454      3.54732907
+  C      -7.98149042      9.75515496      4.43416134
+  C      -3.54732907      1.77366454      5.32099361
+  C      -9.75515496      9.75515496      6.20782588
+  C      -5.32099361      1.77366454      7.09465815
+  C     -11.52881949      9.75515496      7.98149042
+  C       0.00000000      3.54732907      3.54732907
+  C     -13.30248403     11.52881949     11.52881949
+  C      -1.77366454      3.54732907      5.32099361
+  C      -7.98149042     11.52881949      6.20782588
+  C      -3.54732907      3.54732907      7.09465815
+  C      -9.75515496     11.52881949      7.98149042
+  C      -5.32099361      3.54732907      8.86832269
+  C     -11.52881949     11.52881949      9.75515496
+  C       0.00000000      5.32099361      5.32099361
+  C     -13.30248403     13.30248403     13.30248403
+  C      -1.77366454      5.32099361      7.09465815
+  C      -7.98149042     13.30248403      7.98149042
+  C      -3.54732907      5.32099361      8.86832269
+  C      -9.75515496     13.30248403      9.75515496
+  C      -5.32099361      5.32099361     10.64198722
+  C     -11.52881949     13.30248403     11.52881949
+  C      -1.77366454      1.77366454      0.00000000
+  C      -7.98149042      2.66049681      7.98149042
+  C      -3.54732907      1.77366454      1.77366454
+  C      -2.66049681      2.66049681      2.66049681
+  C      -5.32099361      1.77366454      3.54732907
+  C      -4.43416134      2.66049681      4.43416134
+  C      -7.09465815      1.77366454      5.32099361
+  C      -6.20782588      2.66049681      6.20782588
+  C      -1.77366454      3.54732907      1.77366454
+  C      -7.98149042      4.43416134      9.75515496
+  C      -3.54732907      3.54732907      3.54732907
+  C      -2.66049681      4.43416134      4.43416134
+  C      -5.32099361      3.54732907      5.32099361
+  C      -4.43416134      4.43416134      6.20782588
+  C      -7.09465815      3.54732907      7.09465815
+  C      -6.20782588      4.43416134      7.98149042
+  C      -1.77366454      5.32099361      3.54732907
+  C      -7.98149042      6.20782588     11.52881949
+  C      -3.54732907      5.32099361      5.32099361
+  C      -2.66049681      6.20782588      6.20782588
+  C      -5.32099361      5.32099361      7.09465815
+  C      -4.43416134      6.20782588      7.98149042
+  C      -7.09465815      5.32099361      8.86832269
+  C      -6.20782588      6.20782588      9.75515496
+  C      -1.77366454      7.09465815      5.32099361
+  C      -7.98149042      7.98149042     13.30248403
+  C      -3.54732907      7.09465815      7.09465815
+  C      -2.66049681      7.98149042      7.98149042
+  C      -5.32099361      7.09465815      8.86832269
+  C      -4.43416134      7.98149042      9.75515496
+  C      -7.09465815      7.09465815     10.64198722
+  C      -6.20782588      7.98149042     11.52881949
+  C      -3.54732907      3.54732907      0.00000000
+  C      -9.75515496      4.43416134      7.98149042
+  C      -5.32099361      3.54732907      1.77366454
+  C      -4.43416134      4.43416134      2.66049681
+  C      -7.09465815      3.54732907      3.54732907
+  C      -6.20782588      4.43416134      4.43416134
+  C      -8.86832269      3.54732907      5.32099361
+  C      -7.98149042      4.43416134      6.20782588
+  C      -3.54732907      5.32099361      1.77366454
+  C      -9.75515496      6.20782588      9.75515496
+  C      -5.32099361      5.32099361      3.54732907
+  C      -4.43416134      6.20782588      4.43416134
+  C      -7.09465815      5.32099361      5.32099361
+  C      -6.20782588      6.20782588      6.20782588
+  C      -8.86832269      5.32099361      7.09465815
+  C      -7.98149042      6.20782588      7.98149042
+  C      -3.54732907      7.09465815      3.54732907
+  C      -9.75515496      7.98149042     11.52881949
+  C      -5.32099361      7.09465815      5.32099361
+  C      -4.43416134      7.98149042      6.20782588
+  C      -7.09465815      7.09465815      7.09465815
+  C      -6.20782588      7.98149042      7.98149042
+  C      -8.86832269      7.09465815      8.86832269
+  C      -7.98149042      7.98149042      9.75515496
+  C      -3.54732907      8.86832269      5.32099361
+  C      -9.75515496      9.75515496     13.30248403
+  C      -5.32099361      8.86832269      7.09465815
+  C      -4.43416134      9.75515496      7.98149042
+  C      -7.09465815      8.86832269      8.86832269
+  C      -6.20782588      9.75515496      9.75515496
+  C      -8.86832269      8.86832269     10.64198722
+  C      -7.98149042      9.75515496     11.52881949
+  C      -5.32099361      5.32099361      0.00000000
+  C     -11.52881949      6.20782588      7.98149042
+  C      -7.09465815      5.32099361      1.77366454
+  C      -6.20782588      6.20782588      2.66049681
+  C      -8.86832269      5.32099361      3.54732907
+  C      -7.98149042      6.20782588      4.43416134
+  C     -10.64198722      5.32099361      5.32099361
+  C      -9.75515496      6.20782588      6.20782588
+  C      -5.32099361      7.09465815      1.77366454
+  C     -11.52881949      7.98149042      9.75515496
+  C      -7.09465815      7.09465815      3.54732907
+  C      -6.20782588      7.98149042      4.43416134
+  C      -8.86832269      7.09465815      5.32099361
+  C      -7.98149042      7.98149042      6.20782588
+  C     -10.64198722      7.09465815      7.09465815
+  C      -9.75515496      7.98149042      7.98149042
+  C      -5.32099361      8.86832269      3.54732907
+  C     -11.52881949      9.75515496     11.52881949
+  C      -7.09465815      8.86832269      5.32099361
+  C      -6.20782588      9.75515496      6.20782588
+  C      -8.86832269      8.86832269      7.09465815
+  C      -7.98149042      9.75515496      7.98149042
+  C     -10.64198722      8.86832269      8.86832269
+  C      -9.75515496      9.75515496      9.75515496
+  C      -5.32099361     10.64198722      5.32099361
+  C     -11.52881949     11.52881949     13.30248403
+  C      -7.09465815     10.64198722      7.09465815
+  C      -6.20782588     11.52881949      7.98149042
+  C      -8.86832269     10.64198722      8.86832269
+  C      -7.98149042     11.52881949      9.75515496
+  C     -10.64198722     10.64198722     10.64198722
+  C      -9.75515496     11.52881949     11.52881949
+

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/eig_report.txt

@@ -0,0 +1,15 @@
+k-points: 2
+  k=[0.0, 0.0, 0.0] nbnd=684 range=[-8.046,22.782] eV
+  k=[0.0, 1.08, 1.08] nbnd=684 range=[-8.036,23.335] eV
+k=[0.0, 0.0, 0.0]  ndim=3250  compare n=684
+  HPRO[:10]=[-7.9342, -6.8504, -6.8504, -6.8504, -6.8504, -6.8504, -6.8504, -6.8504, -6.8504, -6.4791]
+  QE  [:10]=[-8.0459, -6.9325, -6.9325, -6.9325, -6.9325, -6.9325, -6.9325, -6.9325, -6.9325, -6.5627]
+  MAE=0.0580 eV  MAX=0.1117 eV
+k=[0.0, 1.08, 1.08]  ndim=3250  compare n=684
+  HPRO[:10]=[-7.9255, -6.9572, -6.9572, -6.9572, -6.9572, -6.7252, -6.7252, -6.7252, -6.7252, -6.7029]
+  QE  [:10]=[-8.0363, -7.0411, -7.0411, -7.0411, -7.0411, -6.8051, -6.8051, -6.8051, -6.8051, -6.7892]
+  MAE=0.0579 eV  MAX=0.1108 eV
+
+GAP CALC: natoms=250 n_occ=500
+  HPRO: VBM_avg(top3 Γ)=13.6689  CBM(Q)=17.9063  gap=4.2374 eV
+  QE: VBM_avg(top3 Γ)=13.6347  CBM(Q)=17.8789  gap=4.2442 eV

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc5/equil/nscf.in

@@ -0,0 +1,282 @@
+ &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 =  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       0.00000000      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
+  C       0.00000000      1.77365892      1.77365892
+  C     -16.84975978     11.52878301     11.52878301
+  C      -1.77365892      1.77365892      3.54731785
+  C      -9.75512408     11.52878301      4.43414731
+  C      -3.54731785      1.77365892      5.32097677
+  C     -11.52878301     11.52878301      6.20780623
+  C      -5.32097677      1.77365892      7.09463570
+  C     -13.30244193     11.52878301      7.98146516
+  C      -7.09463570      1.77365892      8.86829462
+  C     -15.07610085     11.52878301      9.75512408
+  C       0.00000000      3.54731785      3.54731785
+  C     -16.84975978     13.30244193     13.30244193
+  C      -1.77365892      3.54731785      5.32097677
+  C      -9.75512408     13.30244193      6.20780623
+  C      -3.54731785      3.54731785      7.09463570
+  C     -11.52878301     13.30244193      7.98146516
+  C      -5.32097677      3.54731785      8.86829462
+  C     -13.30244193     13.30244193      9.75512408
+  C      -7.09463570      3.54731785     10.64195354
+  C     -15.07610085     13.30244193     11.52878301
+  C       0.00000000      5.32097677      5.32097677
+  C     -16.84975978     15.07610085     15.07610085
+  C      -1.77365892      5.32097677      7.09463570
+  C      -9.75512408     15.07610085      7.98146516
+  C      -3.54731785      5.32097677      8.86829462
+  C     -11.52878301     15.07610085      9.75512408
+  C      -5.32097677      5.32097677     10.64195354
+  C     -13.30244193     15.07610085     11.52878301
+  C      -7.09463570      5.32097677     12.41561247
+  C     -15.07610085     15.07610085     13.30244193
+  C       0.00000000      7.09463570      7.09463570
+  C     -16.84975978     16.84975978     16.84975978
+  C      -1.77365892      7.09463570      8.86829462
+  C      -9.75512408     16.84975978      9.75512408
+  C      -3.54731785      7.09463570     10.64195354
+  C     -11.52878301     16.84975978     11.52878301
+  C      -5.32097677      7.09463570     12.41561247
+  C     -13.30244193     16.84975978     13.30244193
+  C      -7.09463570      7.09463570     14.18927139
+  C     -15.07610085     16.84975978     15.07610085
+  C      -1.77365892      1.77365892      0.00000000
+  C      -9.75512408      2.66048839      9.75512408
+  C      -3.54731785      1.77365892      1.77365892
+  C      -2.66048839      2.66048839      2.66048839
+  C      -5.32097677      1.77365892      3.54731785
+  C      -4.43414731      2.66048839      4.43414731
+  C      -7.09463570      1.77365892      5.32097677
+  C      -6.20780623      2.66048839      6.20780623
+  C      -8.86829462      1.77365892      7.09463570
+  C      -7.98146516      2.66048839      7.98146516
+  C      -1.77365892      3.54731785      1.77365892
+  C      -9.75512408      4.43414731     11.52878301
+  C      -3.54731785      3.54731785      3.54731785
+  C      -2.66048839      4.43414731      4.43414731
+  C      -5.32097677      3.54731785      5.32097677
+  C      -4.43414731      4.43414731      6.20780623
+  C      -7.09463570      3.54731785      7.09463570
+  C      -6.20780623      4.43414731      7.98146516
+  C      -8.86829462      3.54731785      8.86829462
+  C      -7.98146516      4.43414731      9.75512408
+  C      -1.77365892      5.32097677      3.54731785
+  C      -9.75512408      6.20780623     13.30244193
+  C      -3.54731785      5.32097677      5.32097677
+  C      -2.66048839      6.20780623      6.20780623
+  C      -5.32097677      5.32097677      7.09463570
+  C      -4.43414731      6.20780623      7.98146516
+  C      -7.09463570      5.32097677      8.86829462
+  C      -6.20780623      6.20780623      9.75512408
+  C      -8.86829462      5.32097677     10.64195354
+  C      -7.98146516      6.20780623     11.52878301
+  C      -1.77365892      7.09463570      5.32097677
+  C      -9.75512408      7.98146516     15.07610085
+  C      -3.54731785      7.09463570      7.09463570
+  C      -2.66048839      7.98146516      7.98146516
+  C      -5.32097677      7.09463570      8.86829462
+  C      -4.43414731      7.98146516      9.75512408
+  C      -7.09463570      7.09463570     10.64195354
+  C      -6.20780623      7.98146516     11.52878301
+  C      -8.86829462      7.09463570     12.41561247
+  C      -7.98146516      7.98146516     13.30244193
+  C      -1.77365892      8.86829462      7.09463570
+  C      -9.75512408      9.75512408     16.84975978
+  C      -3.54731785      8.86829462      8.86829462
+  C      -2.66048839      9.75512408      9.75512408
+  C      -5.32097677      8.86829462     10.64195354
+  C      -4.43414731      9.75512408     11.52878301
+  C      -7.09463570      8.86829462     12.41561247
+  C      -6.20780623      9.75512408     13.30244193
+  C      -8.86829462      8.86829462     14.18927139
+  C      -7.98146516      9.75512408     15.07610085
+  C      -3.54731785      3.54731785      0.00000000
+  C     -11.52878301      4.43414731      9.75512408
+  C      -5.32097677      3.54731785      1.77365892
+  C      -4.43414731      4.43414731      2.66048839
+  C      -7.09463570      3.54731785      3.54731785
+  C      -6.20780623      4.43414731      4.43414731
+  C      -8.86829462      3.54731785      5.32097677
+  C      -7.98146516      4.43414731      6.20780623
+  C     -10.64195354      3.54731785      7.09463570
+  C      -9.75512408      4.43414731      7.98146516
+  C      -3.54731785      5.32097677      1.77365892
+  C     -11.52878301      6.20780623     11.52878301
+  C      -5.32097677      5.32097677      3.54731785
+  C      -4.43414731      6.20780623      4.43414731
+  C      -7.09463570      5.32097677      5.32097677
+  C      -6.20780623      6.20780623      6.20780623
+  C      -8.86829462      5.32097677      7.09463570
+  C      -7.98146516      6.20780623      7.98146516
+  C     -10.64195354      5.32097677      8.86829462
+  C      -9.75512408      6.20780623      9.75512408
+  C      -3.54731785      7.09463570      3.54731785
+  C     -11.52878301      7.98146516     13.30244193
+  C      -5.32097677      7.09463570      5.32097677
+  C      -4.43414731      7.98146516      6.20780623
+  C      -7.09463570      7.09463570      7.09463570
+  C      -6.20780623      7.98146516      7.98146516
+  C      -8.86829462      7.09463570      8.86829462
+  C      -7.98146516      7.98146516      9.75512408
+  C     -10.64195354      7.09463570     10.64195354
+  C      -9.75512408      7.98146516     11.52878301
+  C      -3.54731785      8.86829462      5.32097677
+  C     -11.52878301      9.75512408     15.07610085
+  C      -5.32097677      8.86829462      7.09463570
+  C      -4.43414731      9.75512408      7.98146516
+  C      -7.09463570      8.86829462      8.86829462
+  C      -6.20780623      9.75512408      9.75512408
+  C      -8.86829462      8.86829462     10.64195354
+  C      -7.98146516      9.75512408     11.52878301
+  C     -10.64195354      8.86829462     12.41561247
+  C      -9.75512408      9.75512408     13.30244193
+  C      -3.54731785     10.64195354      7.09463570
+  C     -11.52878301     11.52878301     16.84975978
+  C      -5.32097677     10.64195354      8.86829462
+  C      -4.43414731     11.52878301      9.75512408
+  C      -7.09463570     10.64195354     10.64195354
+  C      -6.20780623     11.52878301     11.52878301
+  C      -8.86829462     10.64195354     12.41561247
+  C      -7.98146516     11.52878301     13.30244193
+  C     -10.64195354     10.64195354     14.18927139
+  C      -9.75512408     11.52878301     15.07610085
+  C      -5.32097677      5.32097677      0.00000000
+  C     -13.30244193      6.20780623      9.75512408
+  C      -7.09463570      5.32097677      1.77365892
+  C      -6.20780623      6.20780623      2.66048839
+  C      -8.86829462      5.32097677      3.54731785
+  C      -7.98146516      6.20780623      4.43414731
+  C     -10.64195354      5.32097677      5.32097677
+  C      -9.75512408      6.20780623      6.20780623
+  C     -12.41561247      5.32097677      7.09463570
+  C     -11.52878301      6.20780623      7.98146516
+  C      -5.32097677      7.09463570      1.77365892
+  C     -13.30244193      7.98146516     11.52878301
+  C      -7.09463570      7.09463570      3.54731785
+  C      -6.20780623      7.98146516      4.43414731
+  C      -8.86829462      7.09463570      5.32097677
+  C      -7.98146516      7.98146516      6.20780623
+  C     -10.64195354      7.09463570      7.09463570
+  C      -9.75512408      7.98146516      7.98146516
+  C     -12.41561247      7.09463570      8.86829462
+  C     -11.52878301      7.98146516      9.75512408
+  C      -5.32097677      8.86829462      3.54731785
+  C     -13.30244193      9.75512408     13.30244193
+  C      -7.09463570      8.86829462      5.32097677
+  C      -6.20780623      9.75512408      6.20780623
+  C      -8.86829462      8.86829462      7.09463570
+  C      -7.98146516      9.75512408      7.98146516
+  C     -10.64195354      8.86829462      8.86829462
+  C      -9.75512408      9.75512408      9.75512408
+  C     -12.41561247      8.86829462     10.64195354
+  C     -11.52878301      9.75512408     11.52878301
+  C      -5.32097677     10.64195354      5.32097677
+  C     -13.30244193     11.52878301     15.07610085
+  C      -7.09463570     10.64195354      7.09463570
+  C      -6.20780623     11.52878301      7.98146516
+  C      -8.86829462     10.64195354      8.86829462
+  C      -7.98146516     11.52878301      9.75512408
+  C     -10.64195354     10.64195354     10.64195354
+  C      -9.75512408     11.52878301     11.52878301
+  C     -12.41561247     10.64195354     12.41561247
+  C     -11.52878301     11.52878301     13.30244193
+  C      -5.32097677     12.41561247      7.09463570
+  C     -13.30244193     13.30244193     16.84975978
+  C      -7.09463570     12.41561247      8.86829462
+  C      -6.20780623     13.30244193      9.75512408
+  C      -8.86829462     12.41561247     10.64195354
+  C      -7.98146516     13.30244193     11.52878301
+  C     -10.64195354     12.41561247     12.41561247
+  C      -9.75512408     13.30244193     13.30244193
+  C     -12.41561247     12.41561247     14.18927139
+  C     -11.52878301     13.30244193     15.07610085
+  C      -7.09463570      7.09463570      0.00000000
+  C     -15.07610085      7.98146516      9.75512408
+  C      -8.86829462      7.09463570      1.77365892
+  C      -7.98146516      7.98146516      2.66048839
+  C     -10.64195354      7.09463570      3.54731785
+  C      -9.75512408      7.98146516      4.43414731
+  C     -12.41561247      7.09463570      5.32097677
+  C     -11.52878301      7.98146516      6.20780623
+  C     -14.18927139      7.09463570      7.09463570
+  C     -13.30244193      7.98146516      7.98146516
+  C      -7.09463570      8.86829462      1.77365892
+  C     -15.07610085      9.75512408     11.52878301
+  C      -8.86829462      8.86829462      3.54731785
+  C      -7.98146516      9.75512408      4.43414731
+  C     -10.64195354      8.86829462      5.32097677
+  C      -9.75512408      9.75512408      6.20780623
+  C     -12.41561247      8.86829462      7.09463570
+  C     -11.52878301      9.75512408      7.98146516
+  C     -14.18927139      8.86829462      8.86829462
+  C     -13.30244193      9.75512408      9.75512408
+  C      -7.09463570     10.64195354      3.54731785
+  C     -15.07610085     11.52878301     13.30244193
+  C      -8.86829462     10.64195354      5.32097677
+  C      -7.98146516     11.52878301      6.20780623
+  C     -10.64195354     10.64195354      7.09463570
+  C      -9.75512408     11.52878301      7.98146516
+  C     -12.41561247     10.64195354      8.86829462
+  C     -11.52878301     11.52878301      9.75512408
+  C     -14.18927139     10.64195354     10.64195354
+  C     -13.30244193     11.52878301     11.52878301
+  C      -7.09463570     12.41561247      5.32097677
+  C     -15.07610085     13.30244193     15.07610085
+  C      -8.86829462     12.41561247      7.09463570
+  C      -7.98146516     13.30244193      7.98146516
+  C     -10.64195354     12.41561247      8.86829462
+  C      -9.75512408     13.30244193      9.75512408
+  C     -12.41561247     12.41561247     10.64195354
+  C     -11.52878301     13.30244193     11.52878301
+  C     -14.18927139     12.41561247     12.41561247
+  C     -13.30244193     13.30244193     13.30244193
+  C      -7.09463570     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
+

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/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')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/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())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/eig_report.txt

@@ -0,0 +1,15 @@
+k-points: 2
+  k=[0.0, 0.0, 0.0] nbnd=876 range=[-8.103,18.296] eV
+  k=[0.0, 1.08, 1.08] nbnd=876 range=[-8.096,18.325] eV
+k=[0.0, 0.0, 0.0]  ndim=5616  compare n=876
+  HPRO[:10]=[-7.9907, -7.3111, -7.3042, -7.2893, -7.2659, -7.2578, -7.2374, -7.2315, -7.1493, -7.0313]
+  QE  [:10]=[-8.1026, -7.3994, -7.3927, -7.378, -7.3545, -7.3466, -7.3258, -7.32, -7.2379, -7.1204]
+  MAE=0.0562 eV  MAX=0.1119 eV
+k=[0.0, 1.08, 1.08]  ndim=5616  compare n=876
+  HPRO[:10]=[-7.9848, -7.3585, -7.3498, -7.3303, -7.3065, -7.2119, -7.1833, -7.1699, -7.1383, -7.0857]
+  QE  [:10]=[-8.0961, -7.4483, -7.4395, -7.4206, -7.396, -7.2999, -7.2706, -7.2573, -7.2269, -7.174]
+  MAE=0.0562 eV  MAX=0.1113 eV
+
+GAP CALC: natoms=432 n_occ=864
+  HPRO: VBM_avg(top3 Γ)=13.7891  CBM(Q)=17.6152  gap=3.8261 eV
+  QE: VBM_avg(top3 Γ)=13.7560  CBM(Q)=17.5849  gap=3.8289 eV

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "ZG",
+  "frame_id": "sc6/ZG",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc6/ZG",
+  "supercell": "sc6"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/nscf.in

@@ -0,0 +1,463 @@
+ &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 =  432
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 876
+/
+&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}
+    -10.64196852      0.00000000     10.64196852
+      0.00000000     10.64196852     10.64196852
+    -10.64196852     10.64196852      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00357588     -0.02602598     -0.11062812
+  C       0.90916518      0.85727123      0.89178091
+  C      -1.76515114      0.03936782      1.76513609
+  C      -0.89831111      0.92456886      2.72822847
+  C      -3.56710257     -0.08455397      3.59630711
+  C      -2.74269153      0.87703792      4.36361088
+  C      -5.38899526     -0.02173071      5.28171577
+  C      -4.38406234      0.82179384      6.20763612
+  C      -7.12374989      0.00936111      7.05805509
+  C      -6.14592656      0.93924714      8.02745794
+  C      -8.88182753     -0.05036637      8.83195028
+  C      -7.94097756      0.87773774      9.69030963
+  C      -0.02012638      1.84039819      1.83382585
+  C       0.92168679      2.65274363      2.69082317
+  C      -1.76786466      1.81696833      3.52658643
+  C      -0.92823806      2.68107377      4.43729123
+  C      -3.58011782      1.71334599      5.29129962
+  C      -2.65408459      2.64716911      6.12808778
+  C      -5.26221848      1.80166247      7.07537313
+  C      -4.43401935      2.69990435      7.92017844
+  C      -7.09862992      1.79000172      8.87534699
+  C      -6.17684531      2.65407857      9.70694892
+  C      -8.85148971      1.78572451     10.65654746
+  C      -7.94261801      2.70188342     11.63994833
+  C      -0.05826461      3.60892053      3.53966038
+  C       0.89149044      4.48568303      4.42152634
+  C      -1.73077240      3.52275921      5.34287751
+  C      -0.84039716      4.39803478      6.21382469
+  C      -3.54087491      3.47763627      7.12256696
+  C      -2.62307855      4.45493134      7.95148397
+  C      -5.34941223      3.58536425      8.87812823
+  C      -4.34741707      4.42174607      9.72944568
+  C      -7.03544846      3.53371562     10.64512902
+  C      -6.19899290      4.52463096     11.57081911
+  C      -8.85383902      3.52003817     12.46113415
+  C      -8.01535472      4.44839061     13.32607035
+  C      -0.04456158      5.25791869      5.28132447
+  C       0.91735389      6.24311502      6.13720357
+  C      -1.75510526      5.23992490      7.07756743
+  C      -0.91986273      6.19488425      8.01293618
+  C      -3.54617553      5.31425088      8.81002392
+  C      -2.70227773      6.17885599      9.76641302
+  C      -5.28602158      5.31059975     10.62477087
+  C      -4.40067756      6.21029847     11.56615812
+  C      -7.09759297      5.31018588     12.36371994
+  C      -6.19786415      6.14883272     13.24502453
+  C      -8.83431313      5.35034232     14.19561788
+  C      -7.88792627      6.26001919     15.11559348
+  C      -0.01957104      7.12974431      7.09055258
+  C       0.89554191      7.94956660      7.96687261
+  C      -1.75859836      7.08563273      8.84107510
+  C      -0.91259207      7.95682823      9.77964349
+  C      -3.47425002      7.09373264     10.68575803
+  C      -2.69099173      7.91931758     11.58150462
+  C      -5.34553083      7.11686903     12.41694129
+  C      -4.36115623      7.93613597     13.22732422
+  C      -7.07153839      7.09997840     14.16487522
+  C      -6.18982745      7.93980817     15.04658165
+  C      -8.92170855      7.07599771     16.03433347
+  C      -7.92659276      8.03081710     16.81281489
+  C       0.03245535      8.85314070      8.92278011
+  C       0.92739977      9.76742288      9.82285659
+  C      -1.75956759      8.97179198     10.62564979
+  C      -0.93067164      9.78189798     11.49626587
+  C      -3.55160557      8.87564799     12.38458678
+  C      -2.69715471      9.73965109     13.25636020
+  C      -5.34061850      8.85070711     14.19727037
+  C      -4.40857129      9.77037419     15.04146013
+  C      -7.13535797      8.86432888     15.92821584
+  C      -6.20188401      9.74776305     16.86003580
+  C      -8.87925999      8.94305097     17.73645818
+  C      -7.92814893      9.79881419     18.62820297
+  C      -1.74427677      1.73611365      0.01447209
+  C      -0.81679573      2.61525104      0.85542610
+  C      -3.54861965      1.77565304      1.80664101
+  C      -2.59724972      2.67505377      2.67954168
+  C      -5.38234015      1.79729646      3.57500232
+  C      -4.46989858      2.66716305      4.41413076
+  C      -7.07476361      1.78951259      5.30070738
+  C      -6.21091101      2.66258784      6.13571814
+  C      -8.92339415      1.71865563      7.08403291
+  C      -8.00362624      2.68551654      7.97294830
+  C     -10.61487850      1.77267615      8.87212478
+  C      -9.75894972      2.66106328      9.75631146
+  C      -1.74296893      3.55405722      1.72984833
+  C      -0.93169504      4.46761700      2.68558276
+  C      -3.56113975      3.56010130      3.60053918
+  C      -2.67544958      4.38955861      4.48471833
+  C      -5.30905261      3.55795216      5.26366779
+  C      -4.42497430      4.41442273      6.22310754
+  C      -7.03127961      3.51485344      7.12720387
+  C      -6.17498362      4.41115387      8.01542395
+  C      -8.87384349      3.54955275      8.87863241
+  C      -8.00520047      4.33814476      9.77961339
+  C     -10.63823762      3.49211438     10.64584088
+  C      -9.71865783      4.46770128     11.58136465
+  C      -1.74038334      5.32365263      3.55229787
+  C      -0.90102914      6.20510020      4.39930801
+  C      -3.58379002      5.34985018      5.30418544
+  C      -2.69682060      6.19962952      6.19739760
+  C      -5.33377225      5.29406581      7.11871115
+  C      -4.43481550      6.17110824      8.04609888
+  C      -7.08149698      5.24900005      8.95620167
+  C      -6.19820278      6.21457719      9.84310487
+  C      -8.86441165      5.29283321     10.65169835
+  C      -7.96495975      6.21788217     11.51724107
+  C     -10.67418608      5.31524870     12.45115449
+  C      -9.77573952      6.22843072     13.34791243
+  C      -1.78054730      7.10581780      5.32583638
+  C      -0.89213458      7.98335538      6.20831187
+  C      -3.55733210      7.08467103      7.14790215
+  C      -2.70977866      8.02788837      7.92425248
+  C      -5.37597700      7.15176248      8.88454405
+  C      -4.43507887      7.99291063      9.73439714
+  C      -7.03932986      7.11157293     10.63821203
+  C      -6.29672015      8.00771232     11.56142790
+  C      -8.79830749      7.07862845     12.42319307
+  C      -8.00971999      7.93214621     13.34545176
+  C     -10.63784481      7.11769076     14.18587300
+  C      -9.75691948      7.99644739     15.01374102
+  C      -1.79295303      8.89530481      7.10847263
+  C      -0.86560894      9.75128475      8.07288790
+  C      -3.53162969      8.86705744      8.91369442
+  C      -2.65618557      9.74987457      9.70699708
+  C      -5.27230349      8.87641103     10.65854610
+  C      -4.37940738      9.82320725     11.51042793
+  C      -7.09644917      8.87878140     12.39575238
+  C      -6.17632758      9.78774792     13.35207376
+  C      -8.86891010      8.95856302     14.14713427
+  C      -8.00896448      9.80768919     15.02919287
+  C     -10.62280985      8.80683031     15.93086465
+  C      -9.84929645      9.74169338     16.83661949
+  C      -1.74934110     10.69741276      8.89631316
+  C      -0.90443646     11.55960535      9.76188147
+  C      -3.53960921     10.71824800     10.58305675
+  C      -2.72955437     11.56991761     11.54659311
+  C      -5.35897952     10.61765823     12.44638363
+  C      -4.51290399     11.41499731     13.29081419
+  C      -7.12974732     10.69699888     14.22654716
+  C      -6.25607308     11.55790469     15.02728603
+  C      -8.87306390     10.68637809     15.95473095
+  C      -7.93199872     11.58599554     16.84185238
+  C     -10.64509741     10.63460605     17.70293578
+  C      -9.78068947     11.55013437     18.61034011
+  C      -3.50705603      3.57987551      0.00847015
+  C      -2.62758754      4.44368297      0.91839535
+  C      -5.33840766      3.59380430      1.73382906
+  C      -4.46033129      4.50097986      2.59950421
+  C      -7.15150663      3.50684383      3.53960018
+  C      -6.26873767      4.40275145      4.40222771
+  C      -8.85208268      3.52964610      5.31761908
+  C      -7.93760786      4.43302003      6.16215499
+  C     -10.58680721      3.52151909      7.05155800
+  C      -9.64244909      4.36410904      7.97021070
+  C     -12.42785105      3.55861888      8.89224665
+  C     -11.51594075      4.46142843      9.70875192
+  C      -3.64667047      5.30618859      1.83872162
+  C      -2.61670337      6.18565257      2.67592968
+  C      -5.32141168      5.29649036      3.49579260
+  C      -4.39642442      6.14332140      4.40865707
+  C      -7.09631673      5.39423116      5.34260811
+  C      -6.25251225      6.23587446      6.29493221
+  C      -8.89071606      5.26382582      7.11540617
+  C      -7.92708640      6.20576240      7.99487165
+  C     -10.60028149      5.26570256      8.81526734
+  C      -9.71859613      6.22448913      9.76615266
+  C     -12.39227733      5.27872232     10.72309560
+  C     -11.56054597      6.19145736     11.57757205
+  C      -3.60109001      7.02825907      3.52600851
+  C      -2.66563698      7.95709612      4.44648227
+  C      -5.30776433      7.09159103      5.36071027
+  C      -4.50042903      7.96582212      6.25611974
+  C      -7.09362278      7.11544831      7.03060688
+  C      -6.20002985      7.99895923      7.96936339
+  C      -8.78374058      7.02165964      8.90309771
+  C      -8.00533592      8.02064480      9.77425860
+  C     -10.54711883      7.09884212     10.62329446
+  C      -9.72377484      8.00420416     11.56648471
+  C     -12.41368598      7.16310116     12.38084836
+  C     -11.49660299      7.96679736     13.35369766
+  C      -3.44458042      8.84098932      5.36831504
+  C      -2.71756102      9.69835537      6.27287040
+  C      -5.34304457      8.83202252      7.10402836
+  C      -4.39792039      9.63392025      8.01100225
+  C      -7.16554678      8.91247236      8.76347273
+  C      -6.25609867      9.81049752      9.72523619
+  C      -8.80690857      8.84090504     10.60680717
+  C      -7.98856720      9.75929738     11.48701764
+  C     -10.61626912      8.85844131     12.39034943
+  C      -9.79180089      9.76055857     13.32503341
+  C     -12.45902564      8.88682413     14.24737487
+  C     -11.57170104      9.73350617     15.07456414
+  C      -3.54882433     10.66303552      7.17427429
+  C      -2.73091490     11.55468249      7.98180373
+  C      -5.30693658     10.56216583      8.82644198
+  C      -4.46973303     11.51159280      9.70282372
+  C      -7.10971425     10.68916836     10.63031830
+  C      -6.19951965     11.55338819     11.48161167
+  C      -8.83059127     10.65214383     12.39941405
+  C      -7.99381514     11.48595811     13.31370376
+  C     -10.71421610     10.60258264     14.21052943
+  C      -9.79078501     11.52861737     15.08925897
+  C     -12.45360011     10.59864405     16.03955432
+  C     -11.60285306     11.50373669     16.88493304
+  C      -3.52787321     12.38341890      8.86442821
+  C      -2.65394161     13.25713678      9.80174744
+  C      -5.31913311     12.44571842     10.67080434
+  C      -4.44301173     13.34751511     11.51906964
+  C      -7.10250078     12.48477621     12.48191671
+  C      -6.21483153     13.30680182     13.27606217
+  C      -8.86928033     12.41050440     14.26787599
+  C      -8.03260353     13.23177300     15.07977445
+  C     -10.67768972     12.36562376     15.91987362
+  C      -9.74119372     13.30299116     16.81389849
+  C     -12.47441578     12.34249039     17.73677724
+  C     -11.58998981     13.25493647     18.59637671
+  C      -5.34884634      5.33299417     -0.01338398
+  C      -4.48567099      6.31197635      0.94155130
+  C      -7.09707676      5.34115278      1.67214207
+  C      -6.20472545      6.24142791      2.69445173
+  C      -8.85983344      5.36595670      3.49528241
+  C      -7.93278433      6.17741570      4.41910329
+  C     -10.63975616      5.33805549      5.27655963
+  C      -9.74225174      6.17276224      6.15317314
+  C     -12.43885712      5.39530874      7.11251656
+  C     -11.49320469      6.19448241      7.96743548
+  C     -14.29748087      5.35830377      8.86656681
+  C     -13.31884183      6.09880799      9.76095740
+  C      -5.35921881      7.06552140      1.77385757
+  C      -4.49458812      8.00453075      2.65396720
+  C      -7.04842458      7.11824911      3.55344017
+  C      -6.22465769      7.92991881      4.44383949
+  C      -8.78802532      7.06054737      5.34419138
+  C      -7.96853865      7.93890216      6.18610708
+  C     -10.67345013      7.10397568      7.04581642
+  C      -9.67828919      7.91478000      8.02195866
+  C     -12.40091303      7.00931261      8.90078904
+  C     -11.52587978      7.95363763      9.72395544
+  C     -14.17338600      7.09221861     10.69548034
+  C     -13.28135225      7.96746859     11.56057005
+  C      -5.31727594      8.76874023      3.60140907
+  C      -4.44049989      9.76421271      4.47568380
+  C      -7.08725813      8.84416788      5.31482880
+  C      -6.21777231      9.74273785      6.20605437
+  C      -8.89730496      8.83309860      7.09624901
+  C      -7.99277217      9.76483428      7.95557607
+  C     -10.60662055      8.89334981      8.92465685
+  C      -9.74289738      9.74067149      9.76105221
+  C     -12.44157515      8.82785367     10.65133564
+  C     -11.55644635      9.74185291     11.56310748
+  C     -14.20207584      8.83488052     12.42401480
+  C     -13.34100147      9.73525499     13.25144186
+  C      -5.25387325     10.61366245      5.27953352
+  C      -4.45046450     11.49654279      6.23592262
+  C      -7.15130345     10.67272322      7.07657714
+  C      -6.22766468     11.51455013      7.98607341
+  C      -8.89182224     10.67227322      8.87026009
+  C      -7.95474832     11.49395870      9.72153088
+  C     -10.61293855     10.66715170     10.70579863
+  C      -9.74921237     11.52025559     11.50155143
+  C     -12.45005583     10.59321400     12.45327503
+  C     -11.59930878     11.59321353     13.32622386
+  C     -14.22598579     10.60670784     14.17230240
+  C     -13.25169018     11.52120976     15.03595484
+  C      -5.37398287     12.38309833      7.10112822
+  C      -4.42456945     13.26014980      7.97262021
+  C      -7.08351519     12.38977000      8.87191559
+  C      -6.16561649     13.33777625      9.79662141
+  C      -8.82736153     12.43091974     10.62771014
+  C      -8.02098342     13.25883292     11.51640579
+  C     -10.63508163     12.37690375     12.45323590
+  C      -9.69536042     13.25889462     13.34492200
+  C     -12.42830706     12.45172940     14.18969871
+  C     -11.53298037     13.23036733     15.04934784
+  C     -14.13279010     12.42710908     15.99942949
+  C     -13.29450747     13.25144035     16.90828765
+  C      -5.35504996     14.22143467      8.83968749
+  C      -4.42765621     15.13286186      9.80910840
+  C      -7.05267320     14.18992145     10.61000530
+  C      -6.20238367     15.06139086     11.47002918
+  C      -8.86391952     14.17092833     12.37424441
+  C      -7.96517497     15.05171220     13.27420651
+  C     -10.59743102     14.08492956     14.16585046
+  C      -9.77717378     15.05192892     15.07123508
+  C     -12.42206281     14.17010961     16.00105940
+  C     -11.52726739     15.09591559     16.85077102
+  C     -14.16821783     14.13804707     17.76095959
+  C     -13.35299783     15.16151408     18.62623593
+  C      -7.05206970      7.06523244     -0.00344043
+  C      -6.29429108      7.92426302      0.92864290
+  C      -8.87646671      7.07472598      1.80235025
+  C      -8.00992166      7.96977576      2.71783192
+  C     -10.61315978      7.12340826      3.52436204
+  C      -9.76448060      7.92405683      4.39070542
+  C     -12.41160606      7.16447522      5.24794655
+  C     -11.56698286      7.98542777      6.20888226
+  C     -14.23787681      7.13135617      7.13821446
+  C     -13.35434330      7.97443825      7.98445102
+  C     -16.00263063      7.12301545      8.91350178
+  C     -15.09172567      8.02846177      9.83805710
+  C      -7.07764268      8.87980631      1.79212829
+  C      -6.23202918      9.78811966      2.61630605
+  C      -8.90542895      8.88120446      3.52970329
+  C      -7.98096694      9.73674945      4.44796018
+  C     -10.67243426      8.83154995      5.27118678
+  C      -9.77315091      9.70916278      6.21439508
+  C     -12.37891292      8.88289758      6.97596028
+  C     -11.52252814      9.77438201      8.00050487
+  C     -14.19720566      8.93996422      8.97127426
+  C     -13.35323261      9.81235469      9.84913692
+  C     -16.05171774      8.86868887     10.69410326
+  C     -15.08866299      9.73589612     11.47596942
+  C      -7.12436092     10.63284520      3.62421887
+  C      -6.20056412     11.52883108      4.43820627
+  C      -8.84230620     10.63083301      5.33371807
+  C      -7.98578295     11.52537108      6.24273125
+  C     -10.62994055     10.66056130      7.13383490
+  C      -9.74638748     11.57306006      8.04978463
+  C     -12.38587656     10.67150717      8.86837733
+  C     -11.49242962     11.53168607      9.72385912
+  C     -14.21172591     10.70047544     10.63337346
+  C     -13.32890126     11.61776461     11.52932322
+  C     -16.03794548     10.68086828     12.37861945
+  C     -15.14473632     11.51306620     13.31879668
+  C      -7.04255658     12.37727247      5.32159980
+  C      -6.11302122     13.34479257      6.21033158
+  C      -8.86647952     12.43690965      7.07618433
+  C      -7.91486127     13.29971327      7.97146437
+  C     -10.61194073     12.44528498      8.83798383
+  C      -9.72776761     13.26081501      9.79348950
+  C     -12.40416383     12.38156775     10.66070127
+  C     -11.56363273     13.33702224     11.52828627
+  C     -14.20122852     12.42587649     12.36648011
+  C     -13.29802315     13.32885611     13.29675594
+  C     -15.88835137     12.41701353     14.15668500
+  C     -15.07392752     13.31514404     15.13117476
+  C      -7.08888052     14.22153249      7.05245498
+  C      -6.15436510     15.09551977      7.91746342
+  C      -8.83052204     14.19917420      8.85780620
+  C      -7.97822182     15.14556558      9.73421052
+  C     -10.68037765     14.11225436     10.65338847
+  C      -9.73673591     15.01611140     11.52724632
+  C     -12.41700450     14.18296684     12.37589991
+  C     -11.53170413     15.03932153     13.36952726
+  C     -14.16980109     14.25962407     14.21202992
+  C     -13.28613515     15.09076698     15.08650030
+  C     -15.92936566     14.18250179     15.95894797
+  C     -15.08877586     15.09508784     16.76349750
+  C      -7.06324584     15.99778452      8.86135199
+  C      -6.24516182     16.87129622      9.78384395
+  C      -8.94730712     16.00528695     10.58887960
+  C      -8.00615615     16.88757431     11.49842855
+  C     -10.65452926     15.93479872     12.49940181
+  C      -9.78704208     16.85019159     13.22840029
+  C     -12.40534074     15.92581537     14.25457028
+  C     -11.53494891     16.83190733     15.01780603
+  C     -14.11514697     15.98081714     16.04673318
+  C     -13.25461290     16.86106372     16.83036170
+  C     -15.98384069     15.97655799     17.71246996
+  C     -15.12552799     16.86961062     18.59894424
+  C      -8.90224889      8.88034058      0.01576639
+  C      -8.00570766      9.77615640      0.89212856
+  C     -10.71323634      8.92778424      1.74550636
+  C      -9.78968937      9.82945451      2.67042890
+  C     -12.34912594      8.87105021      3.53133772
+  C     -11.53114577      9.74218251      4.41600900
+  C     -14.18271550      8.93784517      5.26597797
+  C     -13.31910069      9.80208757      6.16830442
+  C     -15.95016177      8.88519120      7.09971803
+  C     -15.13366553      9.77539337      8.02741580
+  C     -17.70845161      8.84657889      8.81098411
+  C     -16.88960306      9.75255798      9.72146165
+  C      -8.86494743     10.65764762      1.79188899
+  C      -7.97769658     11.58445141      2.64880504
+  C     -10.67961763     10.64917296      3.48773483
+  C      -9.75664858     11.53022170      4.42247449
+  C     -12.42481696     10.76153785      5.26905570
+  C     -11.48812381     11.55288401      6.22376522
+  C     -14.23824704     10.63007449      7.15099041
+  C     -13.27041541     11.49891166      8.03972219
+  C     -15.97229883     10.66082317      8.94470647
+  C     -15.02995741     11.55578716      9.76860130
+  C     -17.75358659     10.68510185     10.61159609
+  C     -16.84313615     11.53488871     11.45642849
+  C      -8.82294285     12.48612770      3.52657138
+  C      -8.02248240     13.29113476      4.41049919
+  C     -10.64491982     12.40815359      5.30149299
+  C      -9.69964365     13.23598249      6.14155905
+  C     -12.43949825     12.40660946      7.12848764
+  C     -11.50400308     13.25607425      8.01335005
+  C     -14.11628174     12.43560331      8.84211205
+  C     -13.30276240     13.38637424      9.75508187
+  C     -15.89243745     12.41927555     10.61255628
+  C     -15.06751321     13.32362924     11.54938488
+  C     -17.73013266     12.42290862     12.41007096
+  C     -16.88584055     13.27136356     13.35497390
+  C      -8.85949180     14.15866258      5.32010985
+  C      -7.95648961     15.04008757      6.21365763
+  C     -10.67823453     14.15029477      7.09982338
+  C      -9.75065115     15.06299369      8.04096833
+  C     -12.41639046     14.16054533      8.81938954
+  C     -11.46635698     15.01314053      9.76479214
+  C     -14.16051975     14.17928260     10.69995772
+  C     -13.23477096     15.06948927     11.55258151
+  C     -15.97213178     14.15917879     12.40825744
+  C     -15.09309522     15.10597803     13.31130780
+  C     -17.81284902     14.24240234     14.16333861
+  C     -16.84291341     15.09645589     15.09378752
+  C      -8.88384573     15.90847173      7.03360183
+  C      -7.99179994     16.89687823      7.98554817
+  C     -10.64014145     15.91423739      8.85752778
+  C      -9.77246313     16.91244145      9.72022303
+  C     -12.36693011     15.95082096     10.65745347
+  C     -11.48695443     16.79683629     11.49220989
+  C     -14.21698890     15.97982685     12.46699763
+  C     -13.26699003     16.86182224     13.26737079
+  C     -15.98093754     15.95373163     14.17756840
+  C     -15.03150606     16.88202839     15.03475535
+  C     -17.76991586     15.96297686     16.00887337
+  C     -16.81988990     16.83612134     16.85659838
+  C      -8.90744867     17.69992879      8.84734644
+  C      -7.92901129     18.68506492      9.68692338
+  C     -10.64457367     17.70931849     10.61076232
+  C      -9.76265203     18.61077505     11.50656158
+  C     -12.38711819     17.72324126     12.41745149
+  C     -11.50867611     18.62438779     13.26649187
+  C     -14.17500087     17.72259260     14.15613718
+  C     -13.22909109     18.65412511     15.03994610
+  C     -15.99255314     17.77527065     15.98596575
+  C     -15.08861784     18.66523201     16.85149041
+  C     -17.70699928     17.76004154     17.70837786
+  C     -16.85410911     18.59818421     18.64241921

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'ZG-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/ZG/scf.in

@@ -0,0 +1,460 @@
+ &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 =  432
+  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
+   1   1   1   0   0   0
+CELL_PARAMETERS {angstrom}
+    -10.64196852      0.00000000     10.64196852
+      0.00000000     10.64196852     10.64196852
+    -10.64196852     10.64196852      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00357588     -0.02602598     -0.11062812
+  C       0.90916518      0.85727123      0.89178091
+  C      -1.76515114      0.03936782      1.76513609
+  C      -0.89831111      0.92456886      2.72822847
+  C      -3.56710257     -0.08455397      3.59630711
+  C      -2.74269153      0.87703792      4.36361088
+  C      -5.38899526     -0.02173071      5.28171577
+  C      -4.38406234      0.82179384      6.20763612
+  C      -7.12374989      0.00936111      7.05805509
+  C      -6.14592656      0.93924714      8.02745794
+  C      -8.88182753     -0.05036637      8.83195028
+  C      -7.94097756      0.87773774      9.69030963
+  C      -0.02012638      1.84039819      1.83382585
+  C       0.92168679      2.65274363      2.69082317
+  C      -1.76786466      1.81696833      3.52658643
+  C      -0.92823806      2.68107377      4.43729123
+  C      -3.58011782      1.71334599      5.29129962
+  C      -2.65408459      2.64716911      6.12808778
+  C      -5.26221848      1.80166247      7.07537313
+  C      -4.43401935      2.69990435      7.92017844
+  C      -7.09862992      1.79000172      8.87534699
+  C      -6.17684531      2.65407857      9.70694892
+  C      -8.85148971      1.78572451     10.65654746
+  C      -7.94261801      2.70188342     11.63994833
+  C      -0.05826461      3.60892053      3.53966038
+  C       0.89149044      4.48568303      4.42152634
+  C      -1.73077240      3.52275921      5.34287751
+  C      -0.84039716      4.39803478      6.21382469
+  C      -3.54087491      3.47763627      7.12256696
+  C      -2.62307855      4.45493134      7.95148397
+  C      -5.34941223      3.58536425      8.87812823
+  C      -4.34741707      4.42174607      9.72944568
+  C      -7.03544846      3.53371562     10.64512902
+  C      -6.19899290      4.52463096     11.57081911
+  C      -8.85383902      3.52003817     12.46113415
+  C      -8.01535472      4.44839061     13.32607035
+  C      -0.04456158      5.25791869      5.28132447
+  C       0.91735389      6.24311502      6.13720357
+  C      -1.75510526      5.23992490      7.07756743
+  C      -0.91986273      6.19488425      8.01293618
+  C      -3.54617553      5.31425088      8.81002392
+  C      -2.70227773      6.17885599      9.76641302
+  C      -5.28602158      5.31059975     10.62477087
+  C      -4.40067756      6.21029847     11.56615812
+  C      -7.09759297      5.31018588     12.36371994
+  C      -6.19786415      6.14883272     13.24502453
+  C      -8.83431313      5.35034232     14.19561788
+  C      -7.88792627      6.26001919     15.11559348
+  C      -0.01957104      7.12974431      7.09055258
+  C       0.89554191      7.94956660      7.96687261
+  C      -1.75859836      7.08563273      8.84107510
+  C      -0.91259207      7.95682823      9.77964349
+  C      -3.47425002      7.09373264     10.68575803
+  C      -2.69099173      7.91931758     11.58150462
+  C      -5.34553083      7.11686903     12.41694129
+  C      -4.36115623      7.93613597     13.22732422
+  C      -7.07153839      7.09997840     14.16487522
+  C      -6.18982745      7.93980817     15.04658165
+  C      -8.92170855      7.07599771     16.03433347
+  C      -7.92659276      8.03081710     16.81281489
+  C       0.03245535      8.85314070      8.92278011
+  C       0.92739977      9.76742288      9.82285659
+  C      -1.75956759      8.97179198     10.62564979
+  C      -0.93067164      9.78189798     11.49626587
+  C      -3.55160557      8.87564799     12.38458678
+  C      -2.69715471      9.73965109     13.25636020
+  C      -5.34061850      8.85070711     14.19727037
+  C      -4.40857129      9.77037419     15.04146013
+  C      -7.13535797      8.86432888     15.92821584
+  C      -6.20188401      9.74776305     16.86003580
+  C      -8.87925999      8.94305097     17.73645818
+  C      -7.92814893      9.79881419     18.62820297
+  C      -1.74427677      1.73611365      0.01447209
+  C      -0.81679573      2.61525104      0.85542610
+  C      -3.54861965      1.77565304      1.80664101
+  C      -2.59724972      2.67505377      2.67954168
+  C      -5.38234015      1.79729646      3.57500232
+  C      -4.46989858      2.66716305      4.41413076
+  C      -7.07476361      1.78951259      5.30070738
+  C      -6.21091101      2.66258784      6.13571814
+  C      -8.92339415      1.71865563      7.08403291
+  C      -8.00362624      2.68551654      7.97294830
+  C     -10.61487850      1.77267615      8.87212478
+  C      -9.75894972      2.66106328      9.75631146
+  C      -1.74296893      3.55405722      1.72984833
+  C      -0.93169504      4.46761700      2.68558276
+  C      -3.56113975      3.56010130      3.60053918
+  C      -2.67544958      4.38955861      4.48471833
+  C      -5.30905261      3.55795216      5.26366779
+  C      -4.42497430      4.41442273      6.22310754
+  C      -7.03127961      3.51485344      7.12720387
+  C      -6.17498362      4.41115387      8.01542395
+  C      -8.87384349      3.54955275      8.87863241
+  C      -8.00520047      4.33814476      9.77961339
+  C     -10.63823762      3.49211438     10.64584088
+  C      -9.71865783      4.46770128     11.58136465
+  C      -1.74038334      5.32365263      3.55229787
+  C      -0.90102914      6.20510020      4.39930801
+  C      -3.58379002      5.34985018      5.30418544
+  C      -2.69682060      6.19962952      6.19739760
+  C      -5.33377225      5.29406581      7.11871115
+  C      -4.43481550      6.17110824      8.04609888
+  C      -7.08149698      5.24900005      8.95620167
+  C      -6.19820278      6.21457719      9.84310487
+  C      -8.86441165      5.29283321     10.65169835
+  C      -7.96495975      6.21788217     11.51724107
+  C     -10.67418608      5.31524870     12.45115449
+  C      -9.77573952      6.22843072     13.34791243
+  C      -1.78054730      7.10581780      5.32583638
+  C      -0.89213458      7.98335538      6.20831187
+  C      -3.55733210      7.08467103      7.14790215
+  C      -2.70977866      8.02788837      7.92425248
+  C      -5.37597700      7.15176248      8.88454405
+  C      -4.43507887      7.99291063      9.73439714
+  C      -7.03932986      7.11157293     10.63821203
+  C      -6.29672015      8.00771232     11.56142790
+  C      -8.79830749      7.07862845     12.42319307
+  C      -8.00971999      7.93214621     13.34545176
+  C     -10.63784481      7.11769076     14.18587300
+  C      -9.75691948      7.99644739     15.01374102
+  C      -1.79295303      8.89530481      7.10847263
+  C      -0.86560894      9.75128475      8.07288790
+  C      -3.53162969      8.86705744      8.91369442
+  C      -2.65618557      9.74987457      9.70699708
+  C      -5.27230349      8.87641103     10.65854610
+  C      -4.37940738      9.82320725     11.51042793
+  C      -7.09644917      8.87878140     12.39575238
+  C      -6.17632758      9.78774792     13.35207376
+  C      -8.86891010      8.95856302     14.14713427
+  C      -8.00896448      9.80768919     15.02919287
+  C     -10.62280985      8.80683031     15.93086465
+  C      -9.84929645      9.74169338     16.83661949
+  C      -1.74934110     10.69741276      8.89631316
+  C      -0.90443646     11.55960535      9.76188147
+  C      -3.53960921     10.71824800     10.58305675
+  C      -2.72955437     11.56991761     11.54659311
+  C      -5.35897952     10.61765823     12.44638363
+  C      -4.51290399     11.41499731     13.29081419
+  C      -7.12974732     10.69699888     14.22654716
+  C      -6.25607308     11.55790469     15.02728603
+  C      -8.87306390     10.68637809     15.95473095
+  C      -7.93199872     11.58599554     16.84185238
+  C     -10.64509741     10.63460605     17.70293578
+  C      -9.78068947     11.55013437     18.61034011
+  C      -3.50705603      3.57987551      0.00847015
+  C      -2.62758754      4.44368297      0.91839535
+  C      -5.33840766      3.59380430      1.73382906
+  C      -4.46033129      4.50097986      2.59950421
+  C      -7.15150663      3.50684383      3.53960018
+  C      -6.26873767      4.40275145      4.40222771
+  C      -8.85208268      3.52964610      5.31761908
+  C      -7.93760786      4.43302003      6.16215499
+  C     -10.58680721      3.52151909      7.05155800
+  C      -9.64244909      4.36410904      7.97021070
+  C     -12.42785105      3.55861888      8.89224665
+  C     -11.51594075      4.46142843      9.70875192
+  C      -3.64667047      5.30618859      1.83872162
+  C      -2.61670337      6.18565257      2.67592968
+  C      -5.32141168      5.29649036      3.49579260
+  C      -4.39642442      6.14332140      4.40865707
+  C      -7.09631673      5.39423116      5.34260811
+  C      -6.25251225      6.23587446      6.29493221
+  C      -8.89071606      5.26382582      7.11540617
+  C      -7.92708640      6.20576240      7.99487165
+  C     -10.60028149      5.26570256      8.81526734
+  C      -9.71859613      6.22448913      9.76615266
+  C     -12.39227733      5.27872232     10.72309560
+  C     -11.56054597      6.19145736     11.57757205
+  C      -3.60109001      7.02825907      3.52600851
+  C      -2.66563698      7.95709612      4.44648227
+  C      -5.30776433      7.09159103      5.36071027
+  C      -4.50042903      7.96582212      6.25611974
+  C      -7.09362278      7.11544831      7.03060688
+  C      -6.20002985      7.99895923      7.96936339
+  C      -8.78374058      7.02165964      8.90309771
+  C      -8.00533592      8.02064480      9.77425860
+  C     -10.54711883      7.09884212     10.62329446
+  C      -9.72377484      8.00420416     11.56648471
+  C     -12.41368598      7.16310116     12.38084836
+  C     -11.49660299      7.96679736     13.35369766
+  C      -3.44458042      8.84098932      5.36831504
+  C      -2.71756102      9.69835537      6.27287040
+  C      -5.34304457      8.83202252      7.10402836
+  C      -4.39792039      9.63392025      8.01100225
+  C      -7.16554678      8.91247236      8.76347273
+  C      -6.25609867      9.81049752      9.72523619
+  C      -8.80690857      8.84090504     10.60680717
+  C      -7.98856720      9.75929738     11.48701764
+  C     -10.61626912      8.85844131     12.39034943
+  C      -9.79180089      9.76055857     13.32503341
+  C     -12.45902564      8.88682413     14.24737487
+  C     -11.57170104      9.73350617     15.07456414
+  C      -3.54882433     10.66303552      7.17427429
+  C      -2.73091490     11.55468249      7.98180373
+  C      -5.30693658     10.56216583      8.82644198
+  C      -4.46973303     11.51159280      9.70282372
+  C      -7.10971425     10.68916836     10.63031830
+  C      -6.19951965     11.55338819     11.48161167
+  C      -8.83059127     10.65214383     12.39941405
+  C      -7.99381514     11.48595811     13.31370376
+  C     -10.71421610     10.60258264     14.21052943
+  C      -9.79078501     11.52861737     15.08925897
+  C     -12.45360011     10.59864405     16.03955432
+  C     -11.60285306     11.50373669     16.88493304
+  C      -3.52787321     12.38341890      8.86442821
+  C      -2.65394161     13.25713678      9.80174744
+  C      -5.31913311     12.44571842     10.67080434
+  C      -4.44301173     13.34751511     11.51906964
+  C      -7.10250078     12.48477621     12.48191671
+  C      -6.21483153     13.30680182     13.27606217
+  C      -8.86928033     12.41050440     14.26787599
+  C      -8.03260353     13.23177300     15.07977445
+  C     -10.67768972     12.36562376     15.91987362
+  C      -9.74119372     13.30299116     16.81389849
+  C     -12.47441578     12.34249039     17.73677724
+  C     -11.58998981     13.25493647     18.59637671
+  C      -5.34884634      5.33299417     -0.01338398
+  C      -4.48567099      6.31197635      0.94155130
+  C      -7.09707676      5.34115278      1.67214207
+  C      -6.20472545      6.24142791      2.69445173
+  C      -8.85983344      5.36595670      3.49528241
+  C      -7.93278433      6.17741570      4.41910329
+  C     -10.63975616      5.33805549      5.27655963
+  C      -9.74225174      6.17276224      6.15317314
+  C     -12.43885712      5.39530874      7.11251656
+  C     -11.49320469      6.19448241      7.96743548
+  C     -14.29748087      5.35830377      8.86656681
+  C     -13.31884183      6.09880799      9.76095740
+  C      -5.35921881      7.06552140      1.77385757
+  C      -4.49458812      8.00453075      2.65396720
+  C      -7.04842458      7.11824911      3.55344017
+  C      -6.22465769      7.92991881      4.44383949
+  C      -8.78802532      7.06054737      5.34419138
+  C      -7.96853865      7.93890216      6.18610708
+  C     -10.67345013      7.10397568      7.04581642
+  C      -9.67828919      7.91478000      8.02195866
+  C     -12.40091303      7.00931261      8.90078904
+  C     -11.52587978      7.95363763      9.72395544
+  C     -14.17338600      7.09221861     10.69548034
+  C     -13.28135225      7.96746859     11.56057005
+  C      -5.31727594      8.76874023      3.60140907
+  C      -4.44049989      9.76421271      4.47568380
+  C      -7.08725813      8.84416788      5.31482880
+  C      -6.21777231      9.74273785      6.20605437
+  C      -8.89730496      8.83309860      7.09624901
+  C      -7.99277217      9.76483428      7.95557607
+  C     -10.60662055      8.89334981      8.92465685
+  C      -9.74289738      9.74067149      9.76105221
+  C     -12.44157515      8.82785367     10.65133564
+  C     -11.55644635      9.74185291     11.56310748
+  C     -14.20207584      8.83488052     12.42401480
+  C     -13.34100147      9.73525499     13.25144186
+  C      -5.25387325     10.61366245      5.27953352
+  C      -4.45046450     11.49654279      6.23592262
+  C      -7.15130345     10.67272322      7.07657714
+  C      -6.22766468     11.51455013      7.98607341
+  C      -8.89182224     10.67227322      8.87026009
+  C      -7.95474832     11.49395870      9.72153088
+  C     -10.61293855     10.66715170     10.70579863
+  C      -9.74921237     11.52025559     11.50155143
+  C     -12.45005583     10.59321400     12.45327503
+  C     -11.59930878     11.59321353     13.32622386
+  C     -14.22598579     10.60670784     14.17230240
+  C     -13.25169018     11.52120976     15.03595484
+  C      -5.37398287     12.38309833      7.10112822
+  C      -4.42456945     13.26014980      7.97262021
+  C      -7.08351519     12.38977000      8.87191559
+  C      -6.16561649     13.33777625      9.79662141
+  C      -8.82736153     12.43091974     10.62771014
+  C      -8.02098342     13.25883292     11.51640579
+  C     -10.63508163     12.37690375     12.45323590
+  C      -9.69536042     13.25889462     13.34492200
+  C     -12.42830706     12.45172940     14.18969871
+  C     -11.53298037     13.23036733     15.04934784
+  C     -14.13279010     12.42710908     15.99942949
+  C     -13.29450747     13.25144035     16.90828765
+  C      -5.35504996     14.22143467      8.83968749
+  C      -4.42765621     15.13286186      9.80910840
+  C      -7.05267320     14.18992145     10.61000530
+  C      -6.20238367     15.06139086     11.47002918
+  C      -8.86391952     14.17092833     12.37424441
+  C      -7.96517497     15.05171220     13.27420651
+  C     -10.59743102     14.08492956     14.16585046
+  C      -9.77717378     15.05192892     15.07123508
+  C     -12.42206281     14.17010961     16.00105940
+  C     -11.52726739     15.09591559     16.85077102
+  C     -14.16821783     14.13804707     17.76095959
+  C     -13.35299783     15.16151408     18.62623593
+  C      -7.05206970      7.06523244     -0.00344043
+  C      -6.29429108      7.92426302      0.92864290
+  C      -8.87646671      7.07472598      1.80235025
+  C      -8.00992166      7.96977576      2.71783192
+  C     -10.61315978      7.12340826      3.52436204
+  C      -9.76448060      7.92405683      4.39070542
+  C     -12.41160606      7.16447522      5.24794655
+  C     -11.56698286      7.98542777      6.20888226
+  C     -14.23787681      7.13135617      7.13821446
+  C     -13.35434330      7.97443825      7.98445102
+  C     -16.00263063      7.12301545      8.91350178
+  C     -15.09172567      8.02846177      9.83805710
+  C      -7.07764268      8.87980631      1.79212829
+  C      -6.23202918      9.78811966      2.61630605
+  C      -8.90542895      8.88120446      3.52970329
+  C      -7.98096694      9.73674945      4.44796018
+  C     -10.67243426      8.83154995      5.27118678
+  C      -9.77315091      9.70916278      6.21439508
+  C     -12.37891292      8.88289758      6.97596028
+  C     -11.52252814      9.77438201      8.00050487
+  C     -14.19720566      8.93996422      8.97127426
+  C     -13.35323261      9.81235469      9.84913692
+  C     -16.05171774      8.86868887     10.69410326
+  C     -15.08866299      9.73589612     11.47596942
+  C      -7.12436092     10.63284520      3.62421887
+  C      -6.20056412     11.52883108      4.43820627
+  C      -8.84230620     10.63083301      5.33371807
+  C      -7.98578295     11.52537108      6.24273125
+  C     -10.62994055     10.66056130      7.13383490
+  C      -9.74638748     11.57306006      8.04978463
+  C     -12.38587656     10.67150717      8.86837733
+  C     -11.49242962     11.53168607      9.72385912
+  C     -14.21172591     10.70047544     10.63337346
+  C     -13.32890126     11.61776461     11.52932322
+  C     -16.03794548     10.68086828     12.37861945
+  C     -15.14473632     11.51306620     13.31879668
+  C      -7.04255658     12.37727247      5.32159980
+  C      -6.11302122     13.34479257      6.21033158
+  C      -8.86647952     12.43690965      7.07618433
+  C      -7.91486127     13.29971327      7.97146437
+  C     -10.61194073     12.44528498      8.83798383
+  C      -9.72776761     13.26081501      9.79348950
+  C     -12.40416383     12.38156775     10.66070127
+  C     -11.56363273     13.33702224     11.52828627
+  C     -14.20122852     12.42587649     12.36648011
+  C     -13.29802315     13.32885611     13.29675594
+  C     -15.88835137     12.41701353     14.15668500
+  C     -15.07392752     13.31514404     15.13117476
+  C      -7.08888052     14.22153249      7.05245498
+  C      -6.15436510     15.09551977      7.91746342
+  C      -8.83052204     14.19917420      8.85780620
+  C      -7.97822182     15.14556558      9.73421052
+  C     -10.68037765     14.11225436     10.65338847
+  C      -9.73673591     15.01611140     11.52724632
+  C     -12.41700450     14.18296684     12.37589991
+  C     -11.53170413     15.03932153     13.36952726
+  C     -14.16980109     14.25962407     14.21202992
+  C     -13.28613515     15.09076698     15.08650030
+  C     -15.92936566     14.18250179     15.95894797
+  C     -15.08877586     15.09508784     16.76349750
+  C      -7.06324584     15.99778452      8.86135199
+  C      -6.24516182     16.87129622      9.78384395
+  C      -8.94730712     16.00528695     10.58887960
+  C      -8.00615615     16.88757431     11.49842855
+  C     -10.65452926     15.93479872     12.49940181
+  C      -9.78704208     16.85019159     13.22840029
+  C     -12.40534074     15.92581537     14.25457028
+  C     -11.53494891     16.83190733     15.01780603
+  C     -14.11514697     15.98081714     16.04673318
+  C     -13.25461290     16.86106372     16.83036170
+  C     -15.98384069     15.97655799     17.71246996
+  C     -15.12552799     16.86961062     18.59894424
+  C      -8.90224889      8.88034058      0.01576639
+  C      -8.00570766      9.77615640      0.89212856
+  C     -10.71323634      8.92778424      1.74550636
+  C      -9.78968937      9.82945451      2.67042890
+  C     -12.34912594      8.87105021      3.53133772
+  C     -11.53114577      9.74218251      4.41600900
+  C     -14.18271550      8.93784517      5.26597797
+  C     -13.31910069      9.80208757      6.16830442
+  C     -15.95016177      8.88519120      7.09971803
+  C     -15.13366553      9.77539337      8.02741580
+  C     -17.70845161      8.84657889      8.81098411
+  C     -16.88960306      9.75255798      9.72146165
+  C      -8.86494743     10.65764762      1.79188899
+  C      -7.97769658     11.58445141      2.64880504
+  C     -10.67961763     10.64917296      3.48773483
+  C      -9.75664858     11.53022170      4.42247449
+  C     -12.42481696     10.76153785      5.26905570
+  C     -11.48812381     11.55288401      6.22376522
+  C     -14.23824704     10.63007449      7.15099041
+  C     -13.27041541     11.49891166      8.03972219
+  C     -15.97229883     10.66082317      8.94470647
+  C     -15.02995741     11.55578716      9.76860130
+  C     -17.75358659     10.68510185     10.61159609
+  C     -16.84313615     11.53488871     11.45642849
+  C      -8.82294285     12.48612770      3.52657138
+  C      -8.02248240     13.29113476      4.41049919
+  C     -10.64491982     12.40815359      5.30149299
+  C      -9.69964365     13.23598249      6.14155905
+  C     -12.43949825     12.40660946      7.12848764
+  C     -11.50400308     13.25607425      8.01335005
+  C     -14.11628174     12.43560331      8.84211205
+  C     -13.30276240     13.38637424      9.75508187
+  C     -15.89243745     12.41927555     10.61255628
+  C     -15.06751321     13.32362924     11.54938488
+  C     -17.73013266     12.42290862     12.41007096
+  C     -16.88584055     13.27136356     13.35497390
+  C      -8.85949180     14.15866258      5.32010985
+  C      -7.95648961     15.04008757      6.21365763
+  C     -10.67823453     14.15029477      7.09982338
+  C      -9.75065115     15.06299369      8.04096833
+  C     -12.41639046     14.16054533      8.81938954
+  C     -11.46635698     15.01314053      9.76479214
+  C     -14.16051975     14.17928260     10.69995772
+  C     -13.23477096     15.06948927     11.55258151
+  C     -15.97213178     14.15917879     12.40825744
+  C     -15.09309522     15.10597803     13.31130780
+  C     -17.81284902     14.24240234     14.16333861
+  C     -16.84291341     15.09645589     15.09378752
+  C      -8.88384573     15.90847173      7.03360183
+  C      -7.99179994     16.89687823      7.98554817
+  C     -10.64014145     15.91423739      8.85752778
+  C      -9.77246313     16.91244145      9.72022303
+  C     -12.36693011     15.95082096     10.65745347
+  C     -11.48695443     16.79683629     11.49220989
+  C     -14.21698890     15.97982685     12.46699763
+  C     -13.26699003     16.86182224     13.26737079
+  C     -15.98093754     15.95373163     14.17756840
+  C     -15.03150606     16.88202839     15.03475535
+  C     -17.76991586     15.96297686     16.00887337
+  C     -16.81988990     16.83612134     16.85659838
+  C      -8.90744867     17.69992879      8.84734644
+  C      -7.92901129     18.68506492      9.68692338
+  C     -10.64457367     17.70931849     10.61076232
+  C      -9.76265203     18.61077505     11.50656158
+  C     -12.38711819     17.72324126     12.41745149
+  C     -11.50867611     18.62438779     13.26649187
+  C     -14.17500087     17.72259260     14.15613718
+  C     -13.22909109     18.65412511     15.03994610
+  C     -15.99255314     17.77527065     15.98596575
+  C     -15.08861784     18.66523201     16.85149041
+  C     -17.70699928     17.76004154     17.70837786
+  C     -16.85410911     18.59818421     18.64241921

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/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')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/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())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/eig_report.txt

@@ -0,0 +1,15 @@
+k-points: 2
+  k=[0.0, 0.0, 0.0] nbnd=876 range=[-8.044,18.510] eV
+  k=[0.0, 1.08, 1.08] nbnd=876 range=[-8.037,18.562] eV
+k=[0.0, 0.0, 0.0]  ndim=5616  compare n=876
+  HPRO[:10]=[-7.9322, -7.181, -7.181, -7.181, -7.181, -7.181, -7.181, -7.181, -7.181, -6.9225]
+  QE  [:10]=[-8.0439, -7.2693, -7.2693, -7.2693, -7.2693, -7.2693, -7.2693, -7.2693, -7.2693, -7.0117]
+  MAE=0.0550 eV  MAX=0.1117 eV
+k=[0.0, 1.08, 1.08]  ndim=5616  compare n=876
+  HPRO[:10]=[-7.9262, -7.2552, -7.2552, -7.2552, -7.2552, -7.0938, -7.0938, -7.0938, -7.0938, -7.0783]
+  QE  [:10]=[-8.0373, -7.345, -7.345, -7.345, -7.345, -7.1804, -7.1804, -7.1804, -7.1804, -7.1696]
+  MAE=0.0550 eV  MAX=0.1111 eV
+
+GAP CALC: natoms=432 n_occ=864
+  HPRO: VBM_avg(top3 Γ)=13.6721  CBM(Q)=17.9012  gap=4.2291 eV
+  QE: VBM_avg(top3 Γ)=13.6379  CBM(Q)=17.8718  gap=4.2339 eV

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "equil",
+  "frame_id": "sc6/equil",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc6/equil",
+  "supercell": "sc6"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/nscf.in

@@ -0,0 +1,464 @@
+ &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 =  432
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 876
+/
+&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}
+       -10.64196852      0.00000000     10.64196852
+         0.00000000     10.64196852     10.64196852
+       -10.64196852     10.64196852      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00000000      0.00000000      0.00000000
+  C     -20.39710633     11.52879923     11.52879923
+  C      -1.77366142      0.00000000      1.77366142
+  C     -11.52879923     11.52879923      2.66049213
+  C      -3.54732284      0.00000000      3.54732284
+  C     -13.30246065     11.52879923      4.43415355
+  C      -5.32098426      0.00000000      5.32098426
+  C     -15.07612207     11.52879923      6.20781497
+  C      -7.09464568      0.00000000      7.09464568
+  C     -16.84978349     11.52879923      7.98147639
+  C      -8.86830710      0.00000000      8.86830710
+  C     -18.62344491     11.52879923      9.75513781
+  C       0.00000000      1.77366142      1.77366142
+  C     -20.39710633     13.30246065     13.30246065
+  C      -1.77366142      1.77366142      3.54732284
+  C     -11.52879923     13.30246065      4.43415355
+  C      -3.54732284      1.77366142      5.32098426
+  C     -13.30246065     13.30246065      6.20781497
+  C      -5.32098426      1.77366142      7.09464568
+  C     -15.07612207     13.30246065      7.98147639
+  C      -7.09464568      1.77366142      8.86830710
+  C     -16.84978349     13.30246065      9.75513781
+  C      -8.86830710      1.77366142     10.64196852
+  C     -18.62344491     13.30246065     11.52879923
+  C       0.00000000      3.54732284      3.54732284
+  C     -20.39710633     15.07612207     15.07612207
+  C      -1.77366142      3.54732284      5.32098426
+  C     -11.52879923     15.07612207      6.20781497
+  C      -3.54732284      3.54732284      7.09464568
+  C     -13.30246065     15.07612207      7.98147639
+  C      -5.32098426      3.54732284      8.86830710
+  C     -15.07612207     15.07612207      9.75513781
+  C      -7.09464568      3.54732284     10.64196852
+  C     -16.84978349     15.07612207     11.52879923
+  C      -8.86830710      3.54732284     12.41562994
+  C     -18.62344491     15.07612207     13.30246065
+  C       0.00000000      5.32098426      5.32098426
+  C     -20.39710633     16.84978349     16.84978349
+  C      -1.77366142      5.32098426      7.09464568
+  C     -11.52879923     16.84978349      7.98147639
+  C      -3.54732284      5.32098426      8.86830710
+  C     -13.30246065     16.84978349      9.75513781
+  C      -5.32098426      5.32098426     10.64196852
+  C     -15.07612207     16.84978349     11.52879923
+  C      -7.09464568      5.32098426     12.41562994
+  C     -16.84978349     16.84978349     13.30246065
+  C      -8.86830710      5.32098426     14.18929136
+  C     -18.62344491     16.84978349     15.07612207
+  C       0.00000000      7.09464568      7.09464568
+  C     -20.39710633     18.62344491     18.62344491
+  C      -1.77366142      7.09464568      8.86830710
+  C     -11.52879923     18.62344491      9.75513781
+  C      -3.54732284      7.09464568     10.64196852
+  C     -13.30246065     18.62344491     11.52879923
+  C      -5.32098426      7.09464568     12.41562994
+  C     -15.07612207     18.62344491     13.30246065
+  C      -7.09464568      7.09464568     14.18929136
+  C     -16.84978349     18.62344491     15.07612207
+  C      -8.86830710      7.09464568     15.96295278
+  C     -18.62344491     18.62344491     16.84978349
+  C       0.00000000      8.86830710      8.86830710
+  C     -20.39710633     20.39710633     20.39710633
+  C      -1.77366142      8.86830710     10.64196852
+  C     -11.52879923     20.39710633     11.52879923
+  C      -3.54732284      8.86830710     12.41562994
+  C     -13.30246065     20.39710633     13.30246065
+  C      -5.32098426      8.86830710     14.18929136
+  C     -15.07612207     20.39710633     15.07612207
+  C      -7.09464568      8.86830710     15.96295278
+  C     -16.84978349     20.39710633     16.84978349
+  C      -8.86830710      8.86830710     17.73661420
+  C     -18.62344491     20.39710633     18.62344491
+  C      -1.77366142      1.77366142      0.00000000
+  C     -11.52879923      2.66049213     11.52879923
+  C      -3.54732284      1.77366142      1.77366142
+  C      -2.66049213      2.66049213      2.66049213
+  C      -5.32098426      1.77366142      3.54732284
+  C      -4.43415355      2.66049213      4.43415355
+  C      -7.09464568      1.77366142      5.32098426
+  C      -6.20781497      2.66049213      6.20781497
+  C      -8.86830710      1.77366142      7.09464568
+  C      -7.98147639      2.66049213      7.98147639
+  C     -10.64196852      1.77366142      8.86830710
+  C      -9.75513781      2.66049213      9.75513781
+  C      -1.77366142      3.54732284      1.77366142
+  C     -11.52879923      4.43415355     13.30246065
+  C      -3.54732284      3.54732284      3.54732284
+  C      -2.66049213      4.43415355      4.43415355
+  C      -5.32098426      3.54732284      5.32098426
+  C      -4.43415355      4.43415355      6.20781497
+  C      -7.09464568      3.54732284      7.09464568
+  C      -6.20781497      4.43415355      7.98147639
+  C      -8.86830710      3.54732284      8.86830710
+  C      -7.98147639      4.43415355      9.75513781
+  C     -10.64196852      3.54732284     10.64196852
+  C      -9.75513781      4.43415355     11.52879923
+  C      -1.77366142      5.32098426      3.54732284
+  C     -11.52879923      6.20781497     15.07612207
+  C      -3.54732284      5.32098426      5.32098426
+  C      -2.66049213      6.20781497      6.20781497
+  C      -5.32098426      5.32098426      7.09464568
+  C      -4.43415355      6.20781497      7.98147639
+  C      -7.09464568      5.32098426      8.86830710
+  C      -6.20781497      6.20781497      9.75513781
+  C      -8.86830710      5.32098426     10.64196852
+  C      -7.98147639      6.20781497     11.52879923
+  C     -10.64196852      5.32098426     12.41562994
+  C      -9.75513781      6.20781497     13.30246065
+  C      -1.77366142      7.09464568      5.32098426
+  C     -11.52879923      7.98147639     16.84978349
+  C      -3.54732284      7.09464568      7.09464568
+  C      -2.66049213      7.98147639      7.98147639
+  C      -5.32098426      7.09464568      8.86830710
+  C      -4.43415355      7.98147639      9.75513781
+  C      -7.09464568      7.09464568     10.64196852
+  C      -6.20781497      7.98147639     11.52879923
+  C      -8.86830710      7.09464568     12.41562994
+  C      -7.98147639      7.98147639     13.30246065
+  C     -10.64196852      7.09464568     14.18929136
+  C      -9.75513781      7.98147639     15.07612207
+  C      -1.77366142      8.86830710      7.09464568
+  C     -11.52879923      9.75513781     18.62344491
+  C      -3.54732284      8.86830710      8.86830710
+  C      -2.66049213      9.75513781      9.75513781
+  C      -5.32098426      8.86830710     10.64196852
+  C      -4.43415355      9.75513781     11.52879923
+  C      -7.09464568      8.86830710     12.41562994
+  C      -6.20781497      9.75513781     13.30246065
+  C      -8.86830710      8.86830710     14.18929136
+  C      -7.98147639      9.75513781     15.07612207
+  C     -10.64196852      8.86830710     15.96295278
+  C      -9.75513781      9.75513781     16.84978349
+  C      -1.77366142     10.64196852      8.86830710
+  C     -11.52879923     11.52879923     20.39710633
+  C      -3.54732284     10.64196852     10.64196852
+  C      -2.66049213     11.52879923     11.52879923
+  C      -5.32098426     10.64196852     12.41562994
+  C      -4.43415355     11.52879923     13.30246065
+  C      -7.09464568     10.64196852     14.18929136
+  C      -6.20781497     11.52879923     15.07612207
+  C      -8.86830710     10.64196852     15.96295278
+  C      -7.98147639     11.52879923     16.84978349
+  C     -10.64196852     10.64196852     17.73661420
+  C      -9.75513781     11.52879923     18.62344491
+  C      -3.54732284      3.54732284      0.00000000
+  C     -13.30246065      4.43415355     11.52879923
+  C      -5.32098426      3.54732284      1.77366142
+  C      -4.43415355      4.43415355      2.66049213
+  C      -7.09464568      3.54732284      3.54732284
+  C      -6.20781497      4.43415355      4.43415355
+  C      -8.86830710      3.54732284      5.32098426
+  C      -7.98147639      4.43415355      6.20781497
+  C     -10.64196852      3.54732284      7.09464568
+  C      -9.75513781      4.43415355      7.98147639
+  C     -12.41562994      3.54732284      8.86830710
+  C     -11.52879923      4.43415355      9.75513781
+  C      -3.54732284      5.32098426      1.77366142
+  C     -13.30246065      6.20781497     13.30246065
+  C      -5.32098426      5.32098426      3.54732284
+  C      -4.43415355      6.20781497      4.43415355
+  C      -7.09464568      5.32098426      5.32098426
+  C      -6.20781497      6.20781497      6.20781497
+  C      -8.86830710      5.32098426      7.09464568
+  C      -7.98147639      6.20781497      7.98147639
+  C     -10.64196852      5.32098426      8.86830710
+  C      -9.75513781      6.20781497      9.75513781
+  C     -12.41562994      5.32098426     10.64196852
+  C     -11.52879923      6.20781497     11.52879923
+  C      -3.54732284      7.09464568      3.54732284
+  C     -13.30246065      7.98147639     15.07612207
+  C      -5.32098426      7.09464568      5.32098426
+  C      -4.43415355      7.98147639      6.20781497
+  C      -7.09464568      7.09464568      7.09464568
+  C      -6.20781497      7.98147639      7.98147639
+  C      -8.86830710      7.09464568      8.86830710
+  C      -7.98147639      7.98147639      9.75513781
+  C     -10.64196852      7.09464568     10.64196852
+  C      -9.75513781      7.98147639     11.52879923
+  C     -12.41562994      7.09464568     12.41562994
+  C     -11.52879923      7.98147639     13.30246065
+  C      -3.54732284      8.86830710      5.32098426
+  C     -13.30246065      9.75513781     16.84978349
+  C      -5.32098426      8.86830710      7.09464568
+  C      -4.43415355      9.75513781      7.98147639
+  C      -7.09464568      8.86830710      8.86830710
+  C      -6.20781497      9.75513781      9.75513781
+  C      -8.86830710      8.86830710     10.64196852
+  C      -7.98147639      9.75513781     11.52879923
+  C     -10.64196852      8.86830710     12.41562994
+  C      -9.75513781      9.75513781     13.30246065
+  C     -12.41562994      8.86830710     14.18929136
+  C     -11.52879923      9.75513781     15.07612207
+  C      -3.54732284     10.64196852      7.09464568
+  C     -13.30246065     11.52879923     18.62344491
+  C      -5.32098426     10.64196852      8.86830710
+  C      -4.43415355     11.52879923      9.75513781
+  C      -7.09464568     10.64196852     10.64196852
+  C      -6.20781497     11.52879923     11.52879923
+  C      -8.86830710     10.64196852     12.41562994
+  C      -7.98147639     11.52879923     13.30246065
+  C     -10.64196852     10.64196852     14.18929136
+  C      -9.75513781     11.52879923     15.07612207
+  C     -12.41562994     10.64196852     15.96295278
+  C     -11.52879923     11.52879923     16.84978349
+  C      -3.54732284     12.41562994      8.86830710
+  C     -13.30246065     13.30246065     20.39710633
+  C      -5.32098426     12.41562994     10.64196852
+  C      -4.43415355     13.30246065     11.52879923
+  C      -7.09464568     12.41562994     12.41562994
+  C      -6.20781497     13.30246065     13.30246065
+  C      -8.86830710     12.41562994     14.18929136
+  C      -7.98147639     13.30246065     15.07612207
+  C     -10.64196852     12.41562994     15.96295278
+  C      -9.75513781     13.30246065     16.84978349
+  C     -12.41562994     12.41562994     17.73661420
+  C     -11.52879923     13.30246065     18.62344491
+  C      -5.32098426      5.32098426      0.00000000
+  C     -15.07612207      6.20781497     11.52879923
+  C      -7.09464568      5.32098426      1.77366142
+  C      -6.20781497      6.20781497      2.66049213
+  C      -8.86830710      5.32098426      3.54732284
+  C      -7.98147639      6.20781497      4.43415355
+  C     -10.64196852      5.32098426      5.32098426
+  C      -9.75513781      6.20781497      6.20781497
+  C     -12.41562994      5.32098426      7.09464568
+  C     -11.52879923      6.20781497      7.98147639
+  C     -14.18929136      5.32098426      8.86830710
+  C     -13.30246065      6.20781497      9.75513781
+  C      -5.32098426      7.09464568      1.77366142
+  C     -15.07612207      7.98147639     13.30246065
+  C      -7.09464568      7.09464568      3.54732284
+  C      -6.20781497      7.98147639      4.43415355
+  C      -8.86830710      7.09464568      5.32098426
+  C      -7.98147639      7.98147639      6.20781497
+  C     -10.64196852      7.09464568      7.09464568
+  C      -9.75513781      7.98147639      7.98147639
+  C     -12.41562994      7.09464568      8.86830710
+  C     -11.52879923      7.98147639      9.75513781
+  C     -14.18929136      7.09464568     10.64196852
+  C     -13.30246065      7.98147639     11.52879923
+  C      -5.32098426      8.86830710      3.54732284
+  C     -15.07612207      9.75513781     15.07612207
+  C      -7.09464568      8.86830710      5.32098426
+  C      -6.20781497      9.75513781      6.20781497
+  C      -8.86830710      8.86830710      7.09464568
+  C      -7.98147639      9.75513781      7.98147639
+  C     -10.64196852      8.86830710      8.86830710
+  C      -9.75513781      9.75513781      9.75513781
+  C     -12.41562994      8.86830710     10.64196852
+  C     -11.52879923      9.75513781     11.52879923
+  C     -14.18929136      8.86830710     12.41562994
+  C     -13.30246065      9.75513781     13.30246065
+  C      -5.32098426     10.64196852      5.32098426
+  C     -15.07612207     11.52879923     16.84978349
+  C      -7.09464568     10.64196852      7.09464568
+  C      -6.20781497     11.52879923      7.98147639
+  C      -8.86830710     10.64196852      8.86830710
+  C      -7.98147639     11.52879923      9.75513781
+  C     -10.64196852     10.64196852     10.64196852
+  C      -9.75513781     11.52879923     11.52879923
+  C     -12.41562994     10.64196852     12.41562994
+  C     -11.52879923     11.52879923     13.30246065
+  C     -14.18929136     10.64196852     14.18929136
+  C     -13.30246065     11.52879923     15.07612207
+  C      -5.32098426     12.41562994      7.09464568
+  C     -15.07612207     13.30246065     18.62344491
+  C      -7.09464568     12.41562994      8.86830710
+  C      -6.20781497     13.30246065      9.75513781
+  C      -8.86830710     12.41562994     10.64196852
+  C      -7.98147639     13.30246065     11.52879923
+  C     -10.64196852     12.41562994     12.41562994
+  C      -9.75513781     13.30246065     13.30246065
+  C     -12.41562994     12.41562994     14.18929136
+  C     -11.52879923     13.30246065     15.07612207
+  C     -14.18929136     12.41562994     15.96295278
+  C     -13.30246065     13.30246065     16.84978349
+  C      -5.32098426     14.18929136      8.86830710
+  C     -15.07612207     15.07612207     20.39710633
+  C      -7.09464568     14.18929136     10.64196852
+  C      -6.20781497     15.07612207     11.52879923
+  C      -8.86830710     14.18929136     12.41562994
+  C      -7.98147639     15.07612207     13.30246065
+  C     -10.64196852     14.18929136     14.18929136
+  C      -9.75513781     15.07612207     15.07612207
+  C     -12.41562994     14.18929136     15.96295278
+  C     -11.52879923     15.07612207     16.84978349
+  C     -14.18929136     14.18929136     17.73661420
+  C     -13.30246065     15.07612207     18.62344491
+  C      -7.09464568      7.09464568      0.00000000
+  C     -16.84978349      7.98147639     11.52879923
+  C      -8.86830710      7.09464568      1.77366142
+  C      -7.98147639      7.98147639      2.66049213
+  C     -10.64196852      7.09464568      3.54732284
+  C      -9.75513781      7.98147639      4.43415355
+  C     -12.41562994      7.09464568      5.32098426
+  C     -11.52879923      7.98147639      6.20781497
+  C     -14.18929136      7.09464568      7.09464568
+  C     -13.30246065      7.98147639      7.98147639
+  C     -15.96295278      7.09464568      8.86830710
+  C     -15.07612207      7.98147639      9.75513781
+  C      -7.09464568      8.86830710      1.77366142
+  C     -16.84978349      9.75513781     13.30246065
+  C      -8.86830710      8.86830710      3.54732284
+  C      -7.98147639      9.75513781      4.43415355
+  C     -10.64196852      8.86830710      5.32098426
+  C      -9.75513781      9.75513781      6.20781497
+  C     -12.41562994      8.86830710      7.09464568
+  C     -11.52879923      9.75513781      7.98147639
+  C     -14.18929136      8.86830710      8.86830710
+  C     -13.30246065      9.75513781      9.75513781
+  C     -15.96295278      8.86830710     10.64196852
+  C     -15.07612207      9.75513781     11.52879923
+  C      -7.09464568     10.64196852      3.54732284
+  C     -16.84978349     11.52879923     15.07612207
+  C      -8.86830710     10.64196852      5.32098426
+  C      -7.98147639     11.52879923      6.20781497
+  C     -10.64196852     10.64196852      7.09464568
+  C      -9.75513781     11.52879923      7.98147639
+  C     -12.41562994     10.64196852      8.86830710
+  C     -11.52879923     11.52879923      9.75513781
+  C     -14.18929136     10.64196852     10.64196852
+  C     -13.30246065     11.52879923     11.52879923
+  C     -15.96295278     10.64196852     12.41562994
+  C     -15.07612207     11.52879923     13.30246065
+  C      -7.09464568     12.41562994      5.32098426
+  C     -16.84978349     13.30246065     16.84978349
+  C      -8.86830710     12.41562994      7.09464568
+  C      -7.98147639     13.30246065      7.98147639
+  C     -10.64196852     12.41562994      8.86830710
+  C      -9.75513781     13.30246065      9.75513781
+  C     -12.41562994     12.41562994     10.64196852
+  C     -11.52879923     13.30246065     11.52879923
+  C     -14.18929136     12.41562994     12.41562994
+  C     -13.30246065     13.30246065     13.30246065
+  C     -15.96295278     12.41562994     14.18929136
+  C     -15.07612207     13.30246065     15.07612207
+  C      -7.09464568     14.18929136      7.09464568
+  C     -16.84978349     15.07612207     18.62344491
+  C      -8.86830710     14.18929136      8.86830710
+  C      -7.98147639     15.07612207      9.75513781
+  C     -10.64196852     14.18929136     10.64196852
+  C      -9.75513781     15.07612207     11.52879923
+  C     -12.41562994     14.18929136     12.41562994
+  C     -11.52879923     15.07612207     13.30246065
+  C     -14.18929136     14.18929136     14.18929136
+  C     -13.30246065     15.07612207     15.07612207
+  C     -15.96295278     14.18929136     15.96295278
+  C     -15.07612207     15.07612207     16.84978349
+  C      -7.09464568     15.96295278      8.86830710
+  C     -16.84978349     16.84978349     20.39710633
+  C      -8.86830710     15.96295278     10.64196852
+  C      -7.98147639     16.84978349     11.52879923
+  C     -10.64196852     15.96295278     12.41562994
+  C      -9.75513781     16.84978349     13.30246065
+  C     -12.41562994     15.96295278     14.18929136
+  C     -11.52879923     16.84978349     15.07612207
+  C     -14.18929136     15.96295278     15.96295278
+  C     -13.30246065     16.84978349     16.84978349
+  C     -15.96295278     15.96295278     17.73661420
+  C     -15.07612207     16.84978349     18.62344491
+  C      -8.86830710      8.86830710      0.00000000
+  C     -18.62344491      9.75513781     11.52879923
+  C     -10.64196852      8.86830710      1.77366142
+  C      -9.75513781      9.75513781      2.66049213
+  C     -12.41562994      8.86830710      3.54732284
+  C     -11.52879923      9.75513781      4.43415355
+  C     -14.18929136      8.86830710      5.32098426
+  C     -13.30246065      9.75513781      6.20781497
+  C     -15.96295278      8.86830710      7.09464568
+  C     -15.07612207      9.75513781      7.98147639
+  C     -17.73661420      8.86830710      8.86830710
+  C     -16.84978349      9.75513781      9.75513781
+  C      -8.86830710     10.64196852      1.77366142
+  C     -18.62344491     11.52879923     13.30246065
+  C     -10.64196852     10.64196852      3.54732284
+  C      -9.75513781     11.52879923      4.43415355
+  C     -12.41562994     10.64196852      5.32098426
+  C     -11.52879923     11.52879923      6.20781497
+  C     -14.18929136     10.64196852      7.09464568
+  C     -13.30246065     11.52879923      7.98147639
+  C     -15.96295278     10.64196852      8.86830710
+  C     -15.07612207     11.52879923      9.75513781
+  C     -17.73661420     10.64196852     10.64196852
+  C     -16.84978349     11.52879923     11.52879923
+  C      -8.86830710     12.41562994      3.54732284
+  C     -18.62344491     13.30246065     15.07612207
+  C     -10.64196852     12.41562994      5.32098426
+  C      -9.75513781     13.30246065      6.20781497
+  C     -12.41562994     12.41562994      7.09464568
+  C     -11.52879923     13.30246065      7.98147639
+  C     -14.18929136     12.41562994      8.86830710
+  C     -13.30246065     13.30246065      9.75513781
+  C     -15.96295278     12.41562994     10.64196852
+  C     -15.07612207     13.30246065     11.52879923
+  C     -17.73661420     12.41562994     12.41562994
+  C     -16.84978349     13.30246065     13.30246065
+  C      -8.86830710     14.18929136      5.32098426
+  C     -18.62344491     15.07612207     16.84978349
+  C     -10.64196852     14.18929136      7.09464568
+  C      -9.75513781     15.07612207      7.98147639
+  C     -12.41562994     14.18929136      8.86830710
+  C     -11.52879923     15.07612207      9.75513781
+  C     -14.18929136     14.18929136     10.64196852
+  C     -13.30246065     15.07612207     11.52879923
+  C     -15.96295278     14.18929136     12.41562994
+  C     -15.07612207     15.07612207     13.30246065
+  C     -17.73661420     14.18929136     14.18929136
+  C     -16.84978349     15.07612207     15.07612207
+  C      -8.86830710     15.96295278      7.09464568
+  C     -18.62344491     16.84978349     18.62344491
+  C     -10.64196852     15.96295278      8.86830710
+  C      -9.75513781     16.84978349      9.75513781
+  C     -12.41562994     15.96295278     10.64196852
+  C     -11.52879923     16.84978349     11.52879923
+  C     -14.18929136     15.96295278     12.41562994
+  C     -13.30246065     16.84978349     13.30246065
+  C     -15.96295278     15.96295278     14.18929136
+  C     -15.07612207     16.84978349     15.07612207
+  C     -17.73661420     15.96295278     15.96295278
+  C     -16.84978349     16.84978349     16.84978349
+  C      -8.86830710     17.73661420      8.86830710
+  C     -18.62344491     18.62344491     20.39710633
+  C     -10.64196852     17.73661420     10.64196852
+  C      -9.75513781     18.62344491     11.52879923
+  C     -12.41562994     17.73661420     12.41562994
+  C     -11.52879923     18.62344491     13.30246065
+  C     -14.18929136     17.73661420     14.18929136
+  C     -13.30246065     18.62344491     15.07612207
+  C     -15.96295278     17.73661420     15.96295278
+  C     -15.07612207     18.62344491     16.84978349
+  C     -17.73661420     17.73661420     17.73661420
+  C     -16.84978349     18.62344491     18.62344491
+

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'equil-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc6/equil/scf.in

@@ -0,0 +1,461 @@
+ &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 =  432
+  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
+   1   1   1   0   0   0
+CELL_PARAMETERS {angstrom}
+       -10.64196852      0.00000000     10.64196852
+         0.00000000     10.64196852     10.64196852
+       -10.64196852     10.64196852      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00000000      0.00000000      0.00000000
+  C     -20.39710633     11.52879923     11.52879923
+  C      -1.77366142      0.00000000      1.77366142
+  C     -11.52879923     11.52879923      2.66049213
+  C      -3.54732284      0.00000000      3.54732284
+  C     -13.30246065     11.52879923      4.43415355
+  C      -5.32098426      0.00000000      5.32098426
+  C     -15.07612207     11.52879923      6.20781497
+  C      -7.09464568      0.00000000      7.09464568
+  C     -16.84978349     11.52879923      7.98147639
+  C      -8.86830710      0.00000000      8.86830710
+  C     -18.62344491     11.52879923      9.75513781
+  C       0.00000000      1.77366142      1.77366142
+  C     -20.39710633     13.30246065     13.30246065
+  C      -1.77366142      1.77366142      3.54732284
+  C     -11.52879923     13.30246065      4.43415355
+  C      -3.54732284      1.77366142      5.32098426
+  C     -13.30246065     13.30246065      6.20781497
+  C      -5.32098426      1.77366142      7.09464568
+  C     -15.07612207     13.30246065      7.98147639
+  C      -7.09464568      1.77366142      8.86830710
+  C     -16.84978349     13.30246065      9.75513781
+  C      -8.86830710      1.77366142     10.64196852
+  C     -18.62344491     13.30246065     11.52879923
+  C       0.00000000      3.54732284      3.54732284
+  C     -20.39710633     15.07612207     15.07612207
+  C      -1.77366142      3.54732284      5.32098426
+  C     -11.52879923     15.07612207      6.20781497
+  C      -3.54732284      3.54732284      7.09464568
+  C     -13.30246065     15.07612207      7.98147639
+  C      -5.32098426      3.54732284      8.86830710
+  C     -15.07612207     15.07612207      9.75513781
+  C      -7.09464568      3.54732284     10.64196852
+  C     -16.84978349     15.07612207     11.52879923
+  C      -8.86830710      3.54732284     12.41562994
+  C     -18.62344491     15.07612207     13.30246065
+  C       0.00000000      5.32098426      5.32098426
+  C     -20.39710633     16.84978349     16.84978349
+  C      -1.77366142      5.32098426      7.09464568
+  C     -11.52879923     16.84978349      7.98147639
+  C      -3.54732284      5.32098426      8.86830710
+  C     -13.30246065     16.84978349      9.75513781
+  C      -5.32098426      5.32098426     10.64196852
+  C     -15.07612207     16.84978349     11.52879923
+  C      -7.09464568      5.32098426     12.41562994
+  C     -16.84978349     16.84978349     13.30246065
+  C      -8.86830710      5.32098426     14.18929136
+  C     -18.62344491     16.84978349     15.07612207
+  C       0.00000000      7.09464568      7.09464568
+  C     -20.39710633     18.62344491     18.62344491
+  C      -1.77366142      7.09464568      8.86830710
+  C     -11.52879923     18.62344491      9.75513781
+  C      -3.54732284      7.09464568     10.64196852
+  C     -13.30246065     18.62344491     11.52879923
+  C      -5.32098426      7.09464568     12.41562994
+  C     -15.07612207     18.62344491     13.30246065
+  C      -7.09464568      7.09464568     14.18929136
+  C     -16.84978349     18.62344491     15.07612207
+  C      -8.86830710      7.09464568     15.96295278
+  C     -18.62344491     18.62344491     16.84978349
+  C       0.00000000      8.86830710      8.86830710
+  C     -20.39710633     20.39710633     20.39710633
+  C      -1.77366142      8.86830710     10.64196852
+  C     -11.52879923     20.39710633     11.52879923
+  C      -3.54732284      8.86830710     12.41562994
+  C     -13.30246065     20.39710633     13.30246065
+  C      -5.32098426      8.86830710     14.18929136
+  C     -15.07612207     20.39710633     15.07612207
+  C      -7.09464568      8.86830710     15.96295278
+  C     -16.84978349     20.39710633     16.84978349
+  C      -8.86830710      8.86830710     17.73661420
+  C     -18.62344491     20.39710633     18.62344491
+  C      -1.77366142      1.77366142      0.00000000
+  C     -11.52879923      2.66049213     11.52879923
+  C      -3.54732284      1.77366142      1.77366142
+  C      -2.66049213      2.66049213      2.66049213
+  C      -5.32098426      1.77366142      3.54732284
+  C      -4.43415355      2.66049213      4.43415355
+  C      -7.09464568      1.77366142      5.32098426
+  C      -6.20781497      2.66049213      6.20781497
+  C      -8.86830710      1.77366142      7.09464568
+  C      -7.98147639      2.66049213      7.98147639
+  C     -10.64196852      1.77366142      8.86830710
+  C      -9.75513781      2.66049213      9.75513781
+  C      -1.77366142      3.54732284      1.77366142
+  C     -11.52879923      4.43415355     13.30246065
+  C      -3.54732284      3.54732284      3.54732284
+  C      -2.66049213      4.43415355      4.43415355
+  C      -5.32098426      3.54732284      5.32098426
+  C      -4.43415355      4.43415355      6.20781497
+  C      -7.09464568      3.54732284      7.09464568
+  C      -6.20781497      4.43415355      7.98147639
+  C      -8.86830710      3.54732284      8.86830710
+  C      -7.98147639      4.43415355      9.75513781
+  C     -10.64196852      3.54732284     10.64196852
+  C      -9.75513781      4.43415355     11.52879923
+  C      -1.77366142      5.32098426      3.54732284
+  C     -11.52879923      6.20781497     15.07612207
+  C      -3.54732284      5.32098426      5.32098426
+  C      -2.66049213      6.20781497      6.20781497
+  C      -5.32098426      5.32098426      7.09464568
+  C      -4.43415355      6.20781497      7.98147639
+  C      -7.09464568      5.32098426      8.86830710
+  C      -6.20781497      6.20781497      9.75513781
+  C      -8.86830710      5.32098426     10.64196852
+  C      -7.98147639      6.20781497     11.52879923
+  C     -10.64196852      5.32098426     12.41562994
+  C      -9.75513781      6.20781497     13.30246065
+  C      -1.77366142      7.09464568      5.32098426
+  C     -11.52879923      7.98147639     16.84978349
+  C      -3.54732284      7.09464568      7.09464568
+  C      -2.66049213      7.98147639      7.98147639
+  C      -5.32098426      7.09464568      8.86830710
+  C      -4.43415355      7.98147639      9.75513781
+  C      -7.09464568      7.09464568     10.64196852
+  C      -6.20781497      7.98147639     11.52879923
+  C      -8.86830710      7.09464568     12.41562994
+  C      -7.98147639      7.98147639     13.30246065
+  C     -10.64196852      7.09464568     14.18929136
+  C      -9.75513781      7.98147639     15.07612207
+  C      -1.77366142      8.86830710      7.09464568
+  C     -11.52879923      9.75513781     18.62344491
+  C      -3.54732284      8.86830710      8.86830710
+  C      -2.66049213      9.75513781      9.75513781
+  C      -5.32098426      8.86830710     10.64196852
+  C      -4.43415355      9.75513781     11.52879923
+  C      -7.09464568      8.86830710     12.41562994
+  C      -6.20781497      9.75513781     13.30246065
+  C      -8.86830710      8.86830710     14.18929136
+  C      -7.98147639      9.75513781     15.07612207
+  C     -10.64196852      8.86830710     15.96295278
+  C      -9.75513781      9.75513781     16.84978349
+  C      -1.77366142     10.64196852      8.86830710
+  C     -11.52879923     11.52879923     20.39710633
+  C      -3.54732284     10.64196852     10.64196852
+  C      -2.66049213     11.52879923     11.52879923
+  C      -5.32098426     10.64196852     12.41562994
+  C      -4.43415355     11.52879923     13.30246065
+  C      -7.09464568     10.64196852     14.18929136
+  C      -6.20781497     11.52879923     15.07612207
+  C      -8.86830710     10.64196852     15.96295278
+  C      -7.98147639     11.52879923     16.84978349
+  C     -10.64196852     10.64196852     17.73661420
+  C      -9.75513781     11.52879923     18.62344491
+  C      -3.54732284      3.54732284      0.00000000
+  C     -13.30246065      4.43415355     11.52879923
+  C      -5.32098426      3.54732284      1.77366142
+  C      -4.43415355      4.43415355      2.66049213
+  C      -7.09464568      3.54732284      3.54732284
+  C      -6.20781497      4.43415355      4.43415355
+  C      -8.86830710      3.54732284      5.32098426
+  C      -7.98147639      4.43415355      6.20781497
+  C     -10.64196852      3.54732284      7.09464568
+  C      -9.75513781      4.43415355      7.98147639
+  C     -12.41562994      3.54732284      8.86830710
+  C     -11.52879923      4.43415355      9.75513781
+  C      -3.54732284      5.32098426      1.77366142
+  C     -13.30246065      6.20781497     13.30246065
+  C      -5.32098426      5.32098426      3.54732284
+  C      -4.43415355      6.20781497      4.43415355
+  C      -7.09464568      5.32098426      5.32098426
+  C      -6.20781497      6.20781497      6.20781497
+  C      -8.86830710      5.32098426      7.09464568
+  C      -7.98147639      6.20781497      7.98147639
+  C     -10.64196852      5.32098426      8.86830710
+  C      -9.75513781      6.20781497      9.75513781
+  C     -12.41562994      5.32098426     10.64196852
+  C     -11.52879923      6.20781497     11.52879923
+  C      -3.54732284      7.09464568      3.54732284
+  C     -13.30246065      7.98147639     15.07612207
+  C      -5.32098426      7.09464568      5.32098426
+  C      -4.43415355      7.98147639      6.20781497
+  C      -7.09464568      7.09464568      7.09464568
+  C      -6.20781497      7.98147639      7.98147639
+  C      -8.86830710      7.09464568      8.86830710
+  C      -7.98147639      7.98147639      9.75513781
+  C     -10.64196852      7.09464568     10.64196852
+  C      -9.75513781      7.98147639     11.52879923
+  C     -12.41562994      7.09464568     12.41562994
+  C     -11.52879923      7.98147639     13.30246065
+  C      -3.54732284      8.86830710      5.32098426
+  C     -13.30246065      9.75513781     16.84978349
+  C      -5.32098426      8.86830710      7.09464568
+  C      -4.43415355      9.75513781      7.98147639
+  C      -7.09464568      8.86830710      8.86830710
+  C      -6.20781497      9.75513781      9.75513781
+  C      -8.86830710      8.86830710     10.64196852
+  C      -7.98147639      9.75513781     11.52879923
+  C     -10.64196852      8.86830710     12.41562994
+  C      -9.75513781      9.75513781     13.30246065
+  C     -12.41562994      8.86830710     14.18929136
+  C     -11.52879923      9.75513781     15.07612207
+  C      -3.54732284     10.64196852      7.09464568
+  C     -13.30246065     11.52879923     18.62344491
+  C      -5.32098426     10.64196852      8.86830710
+  C      -4.43415355     11.52879923      9.75513781
+  C      -7.09464568     10.64196852     10.64196852
+  C      -6.20781497     11.52879923     11.52879923
+  C      -8.86830710     10.64196852     12.41562994
+  C      -7.98147639     11.52879923     13.30246065
+  C     -10.64196852     10.64196852     14.18929136
+  C      -9.75513781     11.52879923     15.07612207
+  C     -12.41562994     10.64196852     15.96295278
+  C     -11.52879923     11.52879923     16.84978349
+  C      -3.54732284     12.41562994      8.86830710
+  C     -13.30246065     13.30246065     20.39710633
+  C      -5.32098426     12.41562994     10.64196852
+  C      -4.43415355     13.30246065     11.52879923
+  C      -7.09464568     12.41562994     12.41562994
+  C      -6.20781497     13.30246065     13.30246065
+  C      -8.86830710     12.41562994     14.18929136
+  C      -7.98147639     13.30246065     15.07612207
+  C     -10.64196852     12.41562994     15.96295278
+  C      -9.75513781     13.30246065     16.84978349
+  C     -12.41562994     12.41562994     17.73661420
+  C     -11.52879923     13.30246065     18.62344491
+  C      -5.32098426      5.32098426      0.00000000
+  C     -15.07612207      6.20781497     11.52879923
+  C      -7.09464568      5.32098426      1.77366142
+  C      -6.20781497      6.20781497      2.66049213
+  C      -8.86830710      5.32098426      3.54732284
+  C      -7.98147639      6.20781497      4.43415355
+  C     -10.64196852      5.32098426      5.32098426
+  C      -9.75513781      6.20781497      6.20781497
+  C     -12.41562994      5.32098426      7.09464568
+  C     -11.52879923      6.20781497      7.98147639
+  C     -14.18929136      5.32098426      8.86830710
+  C     -13.30246065      6.20781497      9.75513781
+  C      -5.32098426      7.09464568      1.77366142
+  C     -15.07612207      7.98147639     13.30246065
+  C      -7.09464568      7.09464568      3.54732284
+  C      -6.20781497      7.98147639      4.43415355
+  C      -8.86830710      7.09464568      5.32098426
+  C      -7.98147639      7.98147639      6.20781497
+  C     -10.64196852      7.09464568      7.09464568
+  C      -9.75513781      7.98147639      7.98147639
+  C     -12.41562994      7.09464568      8.86830710
+  C     -11.52879923      7.98147639      9.75513781
+  C     -14.18929136      7.09464568     10.64196852
+  C     -13.30246065      7.98147639     11.52879923
+  C      -5.32098426      8.86830710      3.54732284
+  C     -15.07612207      9.75513781     15.07612207
+  C      -7.09464568      8.86830710      5.32098426
+  C      -6.20781497      9.75513781      6.20781497
+  C      -8.86830710      8.86830710      7.09464568
+  C      -7.98147639      9.75513781      7.98147639
+  C     -10.64196852      8.86830710      8.86830710
+  C      -9.75513781      9.75513781      9.75513781
+  C     -12.41562994      8.86830710     10.64196852
+  C     -11.52879923      9.75513781     11.52879923
+  C     -14.18929136      8.86830710     12.41562994
+  C     -13.30246065      9.75513781     13.30246065
+  C      -5.32098426     10.64196852      5.32098426
+  C     -15.07612207     11.52879923     16.84978349
+  C      -7.09464568     10.64196852      7.09464568
+  C      -6.20781497     11.52879923      7.98147639
+  C      -8.86830710     10.64196852      8.86830710
+  C      -7.98147639     11.52879923      9.75513781
+  C     -10.64196852     10.64196852     10.64196852
+  C      -9.75513781     11.52879923     11.52879923
+  C     -12.41562994     10.64196852     12.41562994
+  C     -11.52879923     11.52879923     13.30246065
+  C     -14.18929136     10.64196852     14.18929136
+  C     -13.30246065     11.52879923     15.07612207
+  C      -5.32098426     12.41562994      7.09464568
+  C     -15.07612207     13.30246065     18.62344491
+  C      -7.09464568     12.41562994      8.86830710
+  C      -6.20781497     13.30246065      9.75513781
+  C      -8.86830710     12.41562994     10.64196852
+  C      -7.98147639     13.30246065     11.52879923
+  C     -10.64196852     12.41562994     12.41562994
+  C      -9.75513781     13.30246065     13.30246065
+  C     -12.41562994     12.41562994     14.18929136
+  C     -11.52879923     13.30246065     15.07612207
+  C     -14.18929136     12.41562994     15.96295278
+  C     -13.30246065     13.30246065     16.84978349
+  C      -5.32098426     14.18929136      8.86830710
+  C     -15.07612207     15.07612207     20.39710633
+  C      -7.09464568     14.18929136     10.64196852
+  C      -6.20781497     15.07612207     11.52879923
+  C      -8.86830710     14.18929136     12.41562994
+  C      -7.98147639     15.07612207     13.30246065
+  C     -10.64196852     14.18929136     14.18929136
+  C      -9.75513781     15.07612207     15.07612207
+  C     -12.41562994     14.18929136     15.96295278
+  C     -11.52879923     15.07612207     16.84978349
+  C     -14.18929136     14.18929136     17.73661420
+  C     -13.30246065     15.07612207     18.62344491
+  C      -7.09464568      7.09464568      0.00000000
+  C     -16.84978349      7.98147639     11.52879923
+  C      -8.86830710      7.09464568      1.77366142
+  C      -7.98147639      7.98147639      2.66049213
+  C     -10.64196852      7.09464568      3.54732284
+  C      -9.75513781      7.98147639      4.43415355
+  C     -12.41562994      7.09464568      5.32098426
+  C     -11.52879923      7.98147639      6.20781497
+  C     -14.18929136      7.09464568      7.09464568
+  C     -13.30246065      7.98147639      7.98147639
+  C     -15.96295278      7.09464568      8.86830710
+  C     -15.07612207      7.98147639      9.75513781
+  C      -7.09464568      8.86830710      1.77366142
+  C     -16.84978349      9.75513781     13.30246065
+  C      -8.86830710      8.86830710      3.54732284
+  C      -7.98147639      9.75513781      4.43415355
+  C     -10.64196852      8.86830710      5.32098426
+  C      -9.75513781      9.75513781      6.20781497
+  C     -12.41562994      8.86830710      7.09464568
+  C     -11.52879923      9.75513781      7.98147639
+  C     -14.18929136      8.86830710      8.86830710
+  C     -13.30246065      9.75513781      9.75513781
+  C     -15.96295278      8.86830710     10.64196852
+  C     -15.07612207      9.75513781     11.52879923
+  C      -7.09464568     10.64196852      3.54732284
+  C     -16.84978349     11.52879923     15.07612207
+  C      -8.86830710     10.64196852      5.32098426
+  C      -7.98147639     11.52879923      6.20781497
+  C     -10.64196852     10.64196852      7.09464568
+  C      -9.75513781     11.52879923      7.98147639
+  C     -12.41562994     10.64196852      8.86830710
+  C     -11.52879923     11.52879923      9.75513781
+  C     -14.18929136     10.64196852     10.64196852
+  C     -13.30246065     11.52879923     11.52879923
+  C     -15.96295278     10.64196852     12.41562994
+  C     -15.07612207     11.52879923     13.30246065
+  C      -7.09464568     12.41562994      5.32098426
+  C     -16.84978349     13.30246065     16.84978349
+  C      -8.86830710     12.41562994      7.09464568
+  C      -7.98147639     13.30246065      7.98147639
+  C     -10.64196852     12.41562994      8.86830710
+  C      -9.75513781     13.30246065      9.75513781
+  C     -12.41562994     12.41562994     10.64196852
+  C     -11.52879923     13.30246065     11.52879923
+  C     -14.18929136     12.41562994     12.41562994
+  C     -13.30246065     13.30246065     13.30246065
+  C     -15.96295278     12.41562994     14.18929136
+  C     -15.07612207     13.30246065     15.07612207
+  C      -7.09464568     14.18929136      7.09464568
+  C     -16.84978349     15.07612207     18.62344491
+  C      -8.86830710     14.18929136      8.86830710
+  C      -7.98147639     15.07612207      9.75513781
+  C     -10.64196852     14.18929136     10.64196852
+  C      -9.75513781     15.07612207     11.52879923
+  C     -12.41562994     14.18929136     12.41562994
+  C     -11.52879923     15.07612207     13.30246065
+  C     -14.18929136     14.18929136     14.18929136
+  C     -13.30246065     15.07612207     15.07612207
+  C     -15.96295278     14.18929136     15.96295278
+  C     -15.07612207     15.07612207     16.84978349
+  C      -7.09464568     15.96295278      8.86830710
+  C     -16.84978349     16.84978349     20.39710633
+  C      -8.86830710     15.96295278     10.64196852
+  C      -7.98147639     16.84978349     11.52879923
+  C     -10.64196852     15.96295278     12.41562994
+  C      -9.75513781     16.84978349     13.30246065
+  C     -12.41562994     15.96295278     14.18929136
+  C     -11.52879923     16.84978349     15.07612207
+  C     -14.18929136     15.96295278     15.96295278
+  C     -13.30246065     16.84978349     16.84978349
+  C     -15.96295278     15.96295278     17.73661420
+  C     -15.07612207     16.84978349     18.62344491
+  C      -8.86830710      8.86830710      0.00000000
+  C     -18.62344491      9.75513781     11.52879923
+  C     -10.64196852      8.86830710      1.77366142
+  C      -9.75513781      9.75513781      2.66049213
+  C     -12.41562994      8.86830710      3.54732284
+  C     -11.52879923      9.75513781      4.43415355
+  C     -14.18929136      8.86830710      5.32098426
+  C     -13.30246065      9.75513781      6.20781497
+  C     -15.96295278      8.86830710      7.09464568
+  C     -15.07612207      9.75513781      7.98147639
+  C     -17.73661420      8.86830710      8.86830710
+  C     -16.84978349      9.75513781      9.75513781
+  C      -8.86830710     10.64196852      1.77366142
+  C     -18.62344491     11.52879923     13.30246065
+  C     -10.64196852     10.64196852      3.54732284
+  C      -9.75513781     11.52879923      4.43415355
+  C     -12.41562994     10.64196852      5.32098426
+  C     -11.52879923     11.52879923      6.20781497
+  C     -14.18929136     10.64196852      7.09464568
+  C     -13.30246065     11.52879923      7.98147639
+  C     -15.96295278     10.64196852      8.86830710
+  C     -15.07612207     11.52879923      9.75513781
+  C     -17.73661420     10.64196852     10.64196852
+  C     -16.84978349     11.52879923     11.52879923
+  C      -8.86830710     12.41562994      3.54732284
+  C     -18.62344491     13.30246065     15.07612207
+  C     -10.64196852     12.41562994      5.32098426
+  C      -9.75513781     13.30246065      6.20781497
+  C     -12.41562994     12.41562994      7.09464568
+  C     -11.52879923     13.30246065      7.98147639
+  C     -14.18929136     12.41562994      8.86830710
+  C     -13.30246065     13.30246065      9.75513781
+  C     -15.96295278     12.41562994     10.64196852
+  C     -15.07612207     13.30246065     11.52879923
+  C     -17.73661420     12.41562994     12.41562994
+  C     -16.84978349     13.30246065     13.30246065
+  C      -8.86830710     14.18929136      5.32098426
+  C     -18.62344491     15.07612207     16.84978349
+  C     -10.64196852     14.18929136      7.09464568
+  C      -9.75513781     15.07612207      7.98147639
+  C     -12.41562994     14.18929136      8.86830710
+  C     -11.52879923     15.07612207      9.75513781
+  C     -14.18929136     14.18929136     10.64196852
+  C     -13.30246065     15.07612207     11.52879923
+  C     -15.96295278     14.18929136     12.41562994
+  C     -15.07612207     15.07612207     13.30246065
+  C     -17.73661420     14.18929136     14.18929136
+  C     -16.84978349     15.07612207     15.07612207
+  C      -8.86830710     15.96295278      7.09464568
+  C     -18.62344491     16.84978349     18.62344491
+  C     -10.64196852     15.96295278      8.86830710
+  C      -9.75513781     16.84978349      9.75513781
+  C     -12.41562994     15.96295278     10.64196852
+  C     -11.52879923     16.84978349     11.52879923
+  C     -14.18929136     15.96295278     12.41562994
+  C     -13.30246065     16.84978349     13.30246065
+  C     -15.96295278     15.96295278     14.18929136
+  C     -15.07612207     16.84978349     15.07612207
+  C     -17.73661420     15.96295278     15.96295278
+  C     -16.84978349     16.84978349     16.84978349
+  C      -8.86830710     17.73661420      8.86830710
+  C     -18.62344491     18.62344491     20.39710633
+  C     -10.64196852     17.73661420     10.64196852
+  C      -9.75513781     18.62344491     11.52879923
+  C     -12.41562994     17.73661420     12.41562994
+  C     -11.52879923     18.62344491     13.30246065
+  C     -14.18929136     17.73661420     14.18929136
+  C     -13.30246065     18.62344491     15.07612207
+  C     -15.96295278     17.73661420     15.96295278
+  C     -15.07612207     18.62344491     16.84978349
+  C     -17.73661420     17.73661420     17.73661420
+  C     -16.84978349     18.62344491     18.62344491
+

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/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')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/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())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/eig_report.txt

@@ -0,0 +1,15 @@
+k-points: 2
+  k=[0.0, 0.0, 0.0] nbnd=1384 range=[-8.110,17.918] eV
+  k=[0.0, 1.08, 1.08] nbnd=1384 range=[-8.106,17.939] eV
+k=[0.0, 0.0, 0.0]  ndim=8918  compare n=1384
+  HPRO[:10]=[-7.9983, -7.5593, -7.4983, -7.4869, -7.4581, -7.4472, -7.422, -7.3992, -7.386, -7.2876]
+  QE  [:10]=[-8.1103, -7.6524, -7.5912, -7.5798, -7.5506, -7.5398, -7.5146, -7.4915, -7.4783, -7.3804]
+  MAE=0.0563 eV  MAX=0.1120 eV
+k=[0.0, 1.08, 1.08]  ndim=8918  compare n=1384
+  HPRO[:10]=[-7.9941, -7.5764, -7.5293, -7.515, -7.4788, -7.4148, -7.4013, -7.3736, -7.3549, -7.3478]
+  QE  [:10]=[-8.1056, -7.6702, -7.6232, -7.6088, -7.5723, -7.5068, -7.4932, -7.4659, -7.4473, -7.4395]
+  MAE=0.0563 eV  MAX=0.1115 eV
+
+GAP CALC: natoms=686 n_occ=1372
+  HPRO: VBM_avg(top3 Γ)=13.8009  CBM(Q)=17.6857  gap=3.8848 eV
+  QE: VBM_avg(top3 Γ)=13.7679  CBM(Q)=17.6563  gap=3.8884 eV

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "ZG",
+  "frame_id": "sc7/ZG",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc7/ZG",
+  "supercell": "sc7"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/nscf.in

@@ -0,0 +1,717 @@
+ &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 =  686
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 1384
+/
+&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}
+    -12.41564241      0.00000000     12.41564241
+      0.00000000     12.41564241     12.41564241
+    -12.41564241     12.41564241      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.03434241      0.02403389      0.01414151
+  C       0.92595264      0.88371599      0.88095933
+  C      -1.75411221      0.02483806      1.78901824
+  C      -0.86602770      0.84283310      2.68412084
+  C      -3.55924201      0.01875058      3.53544691
+  C      -2.59713670      0.91013607      4.50558518
+  C      -5.32966068      0.07396988      5.34765976
+  C      -4.41210445      0.83190477      6.26250322
+  C      -7.10158058      0.00189455      6.96891485
+  C      -6.23053295      0.89327652      8.00797496
+  C      -8.82966428      0.00371711      8.91795476
+  C      -8.04376769      0.87775493      9.75573105
+  C     -10.71785743      0.01798503     10.65733375
+  C      -9.84064681      0.89610518     11.55187447
+  C      -0.05620959      1.73655034      1.77971406
+  C       0.83225594      2.65675086      2.69342677
+  C      -1.79393810      1.76765849      3.50231604
+  C      -0.84405867      2.70813892      4.47491950
+  C      -3.47699512      1.77189708      5.33668578
+  C      -2.67402829      2.65526718      6.16233451
+  C      -5.34249057      1.76320569      7.07687070
+  C      -4.40592917      2.69041551      7.94295985
+  C      -6.98948974      1.86366587      8.87686467
+  C      -6.19954419      2.67089061      9.72703892
+  C      -8.90033669      1.75486371     10.64238807
+  C      -8.05638162      2.68618219     11.51819226
+  C     -10.69804106      1.74067480     12.43154678
+  C      -9.70918031      2.75892298     13.36409258
+  C       0.05816033      3.56149826      3.52831295
+  C       0.93119908      4.47682985      4.52437790
+  C      -1.80990918      3.51925284      5.35811225
+  C      -0.87279294      4.49882170      6.23950001
+  C      -3.54375378      3.55076834      7.13298196
+  C      -2.65511968      4.43072685      8.06641095
+  C      -5.25370495      3.53312394      8.88205668
+  C      -4.41422725      4.44228201      9.76953894
+  C      -7.07730790      3.47993263     10.64405084
+  C      -6.20710658      4.47829948     11.49488704
+  C      -8.85676912      3.49776315     12.41783194
+  C      -8.02767018      4.42660414     13.34069079
+  C     -10.63820566      3.60043920     14.17328385
+  C      -9.73821131      4.47003476     15.04162750
+  C      -0.01453306      5.36963581      5.31772801
+  C       0.92979792      6.20240094      6.23662570
+  C      -1.72731639      5.28698858      7.07430893
+  C      -0.88981577      6.20026057      8.04503189
+  C      -3.56250084      5.32425621      8.90005927
+  C      -2.67678495      6.19693151      9.77864822
+  C      -5.42656178      5.30791289     10.60437596
+  C      -4.36005970      6.23402180     11.52775630
+  C      -7.05180086      5.26885255     12.48841656
+  C      -6.20795992      6.23913830     13.31780347
+  C      -8.84906803      5.40976018     14.18993796
+  C      -7.97514433      6.17401433     15.14387688
+  C     -10.65313554      5.33152889     15.92437954
+  C      -9.76909121      6.19017329     16.89622974
+  C       0.01241728      7.12010993      7.10547854
+  C       0.91647288      7.95863420      7.99512575
+  C      -1.76817997      7.14570300      8.83263691
+  C      -0.89603845      7.98082446      9.76211702
+  C      -3.47924961      7.13258865     10.63798267
+  C      -2.65294069      8.02385650     11.48817097
+  C      -5.34117721      7.10021981     12.43621203
+  C      -4.40791151      7.96922189     13.30892596
+  C      -7.05050681      7.09989147     14.20797040
+  C      -6.16606566      8.02150368     15.11131665
+  C      -8.83051937      7.10120308     15.99876731
+  C      -7.97762708      8.02976314     16.88467458
+  C     -10.62882599      7.11233333     17.63248357
+  C      -9.81134014      7.99524164     18.67939403
+  C       0.00232122      8.89200349      8.84908207
+  C       0.85599485      9.76181678      9.76473498
+  C      -1.81379836      8.80673832     10.65072653
+  C      -0.88567024      9.75353274     11.57448087
+  C      -3.53965039      8.85322233     12.48686967
+  C      -2.69139527      9.69974971     13.27885726
+  C      -5.31069238      8.78042009     14.22411883
+  C      -4.46562059      9.75015100     15.01438921
+  C      -7.11459660      8.92103801     15.97770254
+  C      -6.18912681      9.70614447     16.82859317
+  C      -8.87668207      8.84880114     17.69989540
+  C      -7.98056460      9.80556520     18.65464200
+  C     -10.61727961      8.85264466     19.53218799
+  C      -9.83112491      9.79288630     20.37267178
+  C      -0.02325430     10.63186885     10.65022963
+  C       0.89641069     11.51532674     11.55317555
+  C      -1.77879225     10.70882892     12.45753140
+  C      -0.85993143     11.50113080     13.26754089
+  C      -3.46475694     10.70258692     14.22297227
+  C      -2.70067662     11.50123791     15.06508021
+  C      -5.30316335     10.64198598     15.95377575
+  C      -4.37855744     11.53244087     16.91081197
+  C      -7.09219213     10.66069969     17.68663357
+  C      -6.18224218     11.54434193     18.66142655
+  C      -8.79187868     10.66829543     19.48932802
+  C      -7.97345170     11.50686712     20.43751306
+  C     -10.70832675     10.61049505     21.29244563
+  C      -9.70881685     11.58855741     22.08439810
+  C      -1.71805436      1.73961252      0.04520928
+  C      -0.87202915      2.65703355      0.90797463
+  C      -3.59929264      1.78269899      1.77211129
+  C      -2.60818793      2.61545534      2.63847260
+  C      -5.29499520      1.75113607      3.51609584
+  C      -4.34104926      2.63965603      4.40770608
+  C      -7.12473480      1.79093386      5.32208600
+  C      -6.16242230      2.66603396      6.20587749
+  C      -8.83698436      1.79303384      7.02549843
+  C      -8.01013991      2.63260284      7.91776711
+  C     -10.62569884      1.80008528      8.83637508
+  C      -9.78027764      2.64084122      9.78742916
+  C     -12.44787430      1.76094593     10.60705186
+  C     -11.57342736      2.60221458     11.50208949
+  C      -1.76759001      3.56834075      1.79431911
+  C      -0.86089714      4.44121446      2.63328235
+  C      -3.49952777      3.53962405      3.53440395
+  C      -2.65017525      4.37770761      4.41005539
+  C      -5.32757123      3.46190371      5.32042322
+  C      -4.41129676      4.39623169      6.19058943
+  C      -7.09470473      3.56778064      7.06999133
+  C      -6.27961560      4.40174326      7.97764289
+  C      -8.86286714      3.51479828      8.85875673
+  C      -8.03658983      4.43953237      9.75820502
+  C     -10.67918513      3.58417313     10.69986186
+  C      -9.81889551      4.38941904     11.57607868
+  C     -12.39634928      3.60641256     12.41849915
+  C     -11.52767905      4.43585740     13.32695313
+  C      -1.70998804      5.29530949      3.58094415
+  C      -0.82932720      6.14407556      4.48059436
+  C      -3.49856908      5.30414486      5.24555611
+  C      -2.59228532      6.15453332      6.27129820
+  C      -5.37993027      5.29792393      7.06551921
+  C      -4.41578995      6.12049292      7.99981559
+  C      -7.09128963      5.34284701      8.91320873
+  C      -6.22928806      6.21948698      9.74612487
+  C      -8.88254656      5.22884757     10.61480388
+  C      -8.05105792      6.18553437     11.50466003
+  C     -10.66741225      5.33136033     12.41563890
+  C      -9.71283596      6.25814523     13.31569119
+  C     -12.38974733      5.29020176     14.20073109
+  C     -11.52508919      6.17057816     15.05583748
+  C      -1.80028193      7.08360960      5.29242290
+  C      -0.91166013      8.00407174      6.15225600
+  C      -3.51948636      7.12902255      7.14477943
+  C      -2.61391372      7.97678077      7.98994779
+  C      -5.31593706      7.13277477      8.82154705
+  C      -4.40994477      8.01274030      9.70182511
+  C      -7.08644176      7.05450134     10.64534138
+  C      -6.22310752      7.99543653     11.48299301
+  C      -8.87177275      7.06302417     12.44785323
+  C      -7.94644694      7.96841421     13.29416815
+  C     -10.64033901      7.16183036     14.15961291
+  C      -9.70831819      8.00847889     15.04886857
+  C     -12.41547034      7.10080802     15.97996581
+  C     -11.53027066      7.96592970     16.84945075
+  C      -1.81350865      8.78700799      7.09204288
+  C      -0.81446054      9.74490456      7.96329419
+  C      -3.59364060      8.90572184      8.94760732
+  C      -2.68026502      9.91134030      9.75959740
+  C      -5.31998251      8.83609239     10.59827619
+  C      -4.45318926      9.73842903     11.49656914
+  C      -7.00398944      8.79360993     12.39071480
+  C      -6.23605505      9.69661730     13.33603783
+  C      -8.83164310      8.84221500     14.23834637
+  C      -7.99422149      9.73893120     15.03559269
+  C     -10.60987524      8.86215427     16.00039497
+  C      -9.69672792      9.72433669     16.85648463
+  C     -12.36347124      8.87471728     17.69321269
+  C     -11.56629516      9.78355403     18.56931011
+  C      -1.80846764     10.63258874      8.83580093
+  C      -0.97715810     11.50221942      9.83627302
+  C      -3.60883385     10.67605096     10.62793578
+  C      -2.65061070     11.50284801     11.55393056
+  C      -5.35151733     10.65903164     12.40072131
+  C      -4.43666860     11.53850905     13.29216123
+  C      -7.15313370     10.63465887     14.24860748
+  C      -6.12748642     11.59826894     15.01097235
+  C      -8.87206948     10.67666726     15.94008901
+  C      -7.96945893     11.51385008     16.82015989
+  C     -10.66993187     10.66683458     17.74935907
+  C      -9.76921587     11.48042422     18.55741958
+  C     -12.48942090     10.68016313     19.50394185
+  C     -11.55962298     11.52669227     20.41404631
+  C      -1.79529536     12.47172558     10.63670442
+  C      -0.90495284     13.33549001     11.46521341
+  C      -3.54384508     12.44463654     12.37402206
+  C      -2.64238109     13.28417393     13.30324934
+  C      -5.33859613     12.41086127     14.19691390
+  C      -4.41094735     13.27723662     15.06278533
+  C      -7.17898839     12.42958902     15.93130280
+  C      -6.17400906     13.33249982     16.82917786
+  C      -8.88981748     12.40979899     17.71944313
+  C      -8.01881198     13.33985150     18.57558898
+  C     -10.60621432     12.37658558     19.52661847
+  C      -9.76109337     13.26513891     20.29251082
+  C     -12.33919505     12.36500233     21.28676901
+  C     -11.55281033     13.29406280     22.13467121
+  C      -3.52614449      3.54717063     -0.02512953
+  C      -2.67877431      4.36563097      0.88817582
+  C      -5.33260346      3.49851114      1.77711191
+  C      -4.40788342      4.37906136      2.66131076
+  C      -7.12956335      3.51943895      3.57832093
+  C      -6.20269241      4.39936234      4.51178855
+  C      -8.93829788      3.63016376      5.27064350
+  C      -7.94970051      4.48607257      6.16559685
+  C     -10.64487784      3.54635944      7.05159192
+  C      -9.82066539      4.41597431      7.86648088
+  C     -12.41925768      3.49433400      8.88473784
+  C     -11.51856626      4.48002371      9.78159627
+  C     -14.22531104      3.67405440     10.65860322
+  C     -13.29976049      4.46224587     11.53170869
+  C      -3.54544816      5.26204517      1.80285072
+  C      -2.65092148      6.16519301      2.62160779
+  C      -5.35216172      5.30610262      3.56431111
+  C      -4.40464214      6.23453977      4.37162188
+  C      -7.07322558      5.34518403      5.34045556
+  C      -6.17626180      6.22964450      6.19102136
+  C      -8.91505236      5.32340463      7.07265493
+  C      -8.07609615      6.16581457      8.01314766
+  C     -10.68655613      5.33023484      8.81423750
+  C      -9.79198556      6.25329210      9.67607928
+  C     -12.40567277      5.33049294     10.64453721
+  C     -11.49772799      6.16164271     11.48050499
+  C     -14.18486359      5.30614125     12.31095944
+  C     -13.38910447      6.14928337     13.27295413
+  C      -3.52387946      7.07434054      3.50772752
+  C      -2.71357324      7.95839014      4.39996284
+  C      -5.29089708      7.11446316      5.34317359
+  C      -4.42844426      7.97687910      6.19351816
+  C      -7.14131165      7.06157912      7.09991956
+  C      -6.23409379      8.01039977      7.92250787
+  C      -8.90109697      7.03671823      8.84329308
+  C      -8.01251731      7.95396368      9.74524168
+  C     -10.64396130      7.04942346     10.64702699
+  C      -9.75267589      8.03615965     11.53445833
+  C     -12.45018674      7.12923676     12.42969788
+  C     -11.49391431      7.98515611     13.35639148
+  C     -14.29704223      7.02146879     14.13224118
+  C     -13.36320588      7.95260993     15.13840920
+  C      -3.55182887      8.83221200      5.28440399
+  C      -2.60995782      9.74164748      6.20757188
+  C      -5.30382881      8.88572462      7.05455577
+  C      -4.38454133      9.78972053      7.96233375
+  C      -7.09398308      8.90598873      8.91119830
+  C      -6.23790044      9.77824438      9.75520956
+  C      -8.82109931      8.92303264     10.70669909
+  C      -7.98093859      9.83318977     11.57282862
+  C     -10.63396883      8.88162299     12.43606630
+  C      -9.75952541      9.73821833     13.28250764
+  C     -12.46396654      8.79976589     14.30244494
+  C     -11.55537561      9.72247199     15.17886192
+  C     -14.19331795      8.89451258     16.05110001
+  C     -13.30766527      9.79454557     16.80540033
+  C      -3.47009117     10.61262313      7.00422296
+  C      -2.62468928     11.54979556      7.96705519
+  C      -5.34255905     10.62425730      8.81273977
+  C      -4.45208309     11.55594626      9.81443393
+  C      -7.14251440     10.69874164     10.67313101
+  C      -6.17807734     11.52672036     11.54452103
+  C      -8.90775861     10.70542084     12.44373404
+  C      -7.98861862     11.59568084     13.41872719
+  C     -10.62156911     10.59179891     14.24696226
+  C      -9.80075245     11.54983770     15.02766509
+  C     -12.47163428     10.62061043     16.00143969
+  C     -11.55750368     11.55114404     16.94566005
+  C     -14.22092848     10.61507779     17.70122808
+  C     -13.33488249     11.56432335     18.61134483
+  C      -3.48123898     12.33606439      8.93828910
+  C      -2.59694707     13.23825705      9.78176659
+  C      -5.36964458     12.41595319     10.56260813
+  C      -4.44895067     13.24855152     11.54087942
+  C      -7.09457128     12.46441603     12.45222351
+  C      -6.23798999     13.32532722     13.29919511
+  C      -8.87032945     12.37479112     14.13300848
+  C      -8.02250100     13.34808638     15.03749426
+  C     -10.63419182     12.41466265     15.96726409
+  C      -9.78057613     13.29897914     16.84064347
+  C     -12.51084386     12.41103158     17.77687478
+  C     -11.53020218     13.33875937     18.68111124
+  C     -14.15988682     12.41008694     19.51820802
+  C     -13.23816750     13.32679159     20.38697833
+  C      -3.56918004     14.20006738     10.68683180
+  C      -2.65424352     15.04857008     11.55358290
+  C      -5.26319173     14.16735615     12.42625117
+  C      -4.42034108     15.06067130     13.32077434
+  C      -7.12614649     14.22939863     14.16831659
+  C      -6.23991263     15.08045080     15.08286683
+  C      -8.96210878     14.21573822     15.97087936
+  C      -8.02331044     15.08857154     16.80614129
+  C     -10.67880938     14.26231881     17.68999073
+  C      -9.72520056     15.09256607     18.60719754
+  C     -12.39062876     14.21495336     19.47060202
+  C     -11.53791908     15.09344750     20.42287465
+  C     -14.17977869     14.18583984     21.24918708
+  C     -13.34045551     15.07113609     22.13119992
+  C      -5.40653295      5.33743201     -0.02264151
+  C      -4.39348556      6.12707204      0.83818891
+  C      -7.11554475      5.29287415      1.79639100
+  C      -6.19489825      6.21141716      2.65520221
+  C      -8.86938656      5.33375880      3.51215223
+  C      -7.91794971      6.26077196      4.43521125
+  C     -10.62105290      5.39469686      5.28606326
+  C      -9.77831461      6.27660434      6.12912286
+  C     -12.40048778      5.33306876      7.07626318
+  C     -11.52320869      6.22566577      7.98089996
+  C     -14.16507883      5.28053588      8.86397332
+  C     -13.29947956      6.25862282      9.74097324
+  C     -15.98995301      5.42730450     10.59100351
+  C     -15.11513208      6.20715223     11.45387246
+  C      -5.29004023      7.06354741      1.81745050
+  C      -4.50271087      7.97420145      2.68985715
+  C      -7.10205993      7.11235966      3.58195727
+  C      -6.16015025      8.01668040      4.45259579
+  C      -8.84858341      7.10217932      5.26717397
+  C      -7.95426919      7.93236513      6.21945889
+  C     -10.55459800      7.06060287      7.09799517
+  C      -9.69258941      7.96914464      7.94138838
+  C     -12.41947189      7.07167167      8.82292713
+  C     -11.56644792      7.96958184      9.74226729
+  C     -14.21227220      7.09599000     10.63769120
+  C     -13.31581410      8.00725858     11.54365189
+  C     -15.94675768      7.08841005     12.39531333
+  C     -15.09470995      7.97571498     13.30751778
+  C      -5.31567193      8.83797290      3.56300126
+  C      -4.37770761      9.75187874      4.43632972
+  C      -7.02399193      8.79495139      5.32208600
+  C      -6.12701059      9.78811043      6.13814961
+  C      -8.89700938      8.85624237      7.02988978
+  C      -7.97941628      9.73400257      7.98174452
+  C     -10.60350156      8.83546732      8.90547076
+  C      -9.70963156      9.80388486      9.75503222
+  C     -12.41116854      8.82878811     10.68727603
+  C     -11.54309705      9.72751124     11.54809416
+  C     -14.21034078      8.86807671     12.46855454
+  C     -13.27276977      9.78608244     13.31893949
+  C     -16.02972446      8.81978594     14.21714114
+  C     -15.11059500      9.72277048     15.11626108
+  C      -5.31607753     10.67177199      5.28251647
+  C      -4.46664775     11.54387488      6.27514173
+  C      -7.06009544     10.68252298      7.12912439
+  C      -6.25113769     11.53588231      7.96729047
+  C      -8.84221851     10.69023285      8.89148728
+  C      -8.09631812     11.55760377      9.77744372
+  C     -10.62593939     10.60464987     10.66750531
+  C      -9.85075340     11.54090752     11.54657185
+  C     -12.46953430     10.57492532     12.39676014
+  C     -11.55442395     11.52601451     13.36328841
+  C     -14.23476622     10.61954815     14.26102476
+  C     -13.36100406     11.60452674     15.13564201
+  C     -15.99204421     10.65123046     15.99671825
+  C     -15.00780307     11.49172127     16.83858915
+  C      -5.32757474     12.39513248      7.16149148
+  C      -4.46956595     13.26645052      8.02308569
+  C      -7.17116614     12.39344337      8.89479527
+  C      -6.19156918     13.28520461      9.74991220
+  C      -8.89146094     12.45844795     10.67423894
+  C      -7.91040664     13.33287732     11.52804777
+  C     -10.66105612     12.47075460     12.37073162
+  C      -9.70353881     13.28625284     13.33756892
+  C     -12.39838605     12.39882501     14.29846446
+  C     -11.52853414     13.32917602     15.08261926
+  C     -14.15591512     12.33736020     15.96898481
+  C     -13.32752904     13.22075663     16.85225833
+  C     -15.98696106     12.45391086     17.71492712
+  C     -15.13062031     13.30104401     18.60873039
+  C      -5.33424341     14.15045447      8.87278938
+  C      -4.53306753     15.03957844      9.72008757
+  C      -7.07635097     14.11741665     10.69872057
+  C      -6.17922214     15.11926181     11.53887602
+  C      -8.85288697     14.24824753     12.38657980
+  C      -7.95247999     15.05355665     13.25110099
+  C     -10.64921300     14.10979456     14.27622152
+  C      -9.73560916     15.08894554     15.08198891
+  C     -12.46613500     14.15768851     16.02185304
+  C     -11.56988058     15.04334120     16.85917633
+  C     -14.22351131     14.13066268     17.76575507
+  C     -13.33320566     15.03263937     18.64551692
+  C     -16.01092296     14.12951612     19.52074871
+  C     -15.04524628     15.11649812     20.39434933
+  C      -5.35250586     15.95399874     10.59311227
+  C      -4.46133810     16.87195179     11.49226383
+  C      -7.02455379     15.98626400     12.43587140
+  C      -6.27461147     16.82239858     13.33909123
+  C      -8.81879214     15.93010005     14.16300519
+  C      -8.03579619     16.85889715     15.06345781
+  C     -10.68889491     15.94406247     15.86059000
+  C      -9.78942730     16.95178617     16.78017949
+  C     -12.45054141     15.93809438     17.74728543
+  C     -11.59580023     16.77873619     18.58360964
+  C     -14.19405013     15.90436476     19.58828169
+  C     -13.28364191     16.79428237     20.44461893
+  C     -15.90664208     15.99114873     21.30070333
+  C     -15.08518278     16.90181155     22.17516255
+  C      -7.13705550      7.06595466     -0.00571876
+  C      -6.21414924      7.92977703      0.92399313
+  C      -8.89681097      7.10548556      1.81062557
+  C      -8.05179888      8.00841568      2.70260979
+  C     -10.65460518      7.13952245      3.51815544
+  C      -9.77352118      7.91567239      4.44025753
+  C     -12.43339918      7.05120388      5.34808818
+  C     -11.50732363      7.93135377      6.22581677
+  C     -14.22765860      7.11360631      7.09165835
+  C     -13.31687990      8.01717379      7.94167633
+  C     -16.01508956      7.17767502      8.82897072
+  C     -15.09249408      7.95237464      9.76212931
+  C     -17.76689109      7.11099187     10.69243643
+  C     -16.87346006      7.98844655     11.55079814
+  C      -7.10992432      8.83424174      1.77041515
+  C      -6.18186643      9.74956630      2.63269941
+  C      -8.86259675      8.89558364      3.55727723
+  C      -7.91266991      9.73676275      4.43426486
+  C     -10.60790168      8.77178488      5.28479203
+  C      -9.77985097      9.75335716      6.18092003
+  C     -12.42368063      8.89094648      7.10169296
+  C     -11.53531869      9.81086958      8.00984142
+  C     -14.20951378      8.79370299      8.89295165
+  C     -13.33243836      9.70680466      9.72320769
+  C     -15.97850495      8.95360175     10.64477074
+  C     -15.06492043      9.73019767     11.58978298
+  C     -17.66328445      8.86898097     12.38231312
+  C     -16.82761868      9.80748081     13.33810269
+  C      -7.03791571     10.65653835      3.56438837
+  C      -6.17353674     11.49378614      4.43461778
+  C      -8.88481334     10.60186863      5.35465150
+  C      -7.98007296     11.55061203      6.27213574
+  C     -10.70055717     10.62061569      7.14043198
+  C      -9.77649206     11.51499137      8.02057836
+  C     -12.41259077     10.58807127      8.89717443
+  C     -11.42501178     11.53338903      9.77670802
+  C     -14.22643127     10.62045240     10.64413161
+  C     -13.28709037     11.53204581     11.54828554
+  C     -16.00212095     10.70443757     12.47452614
+  C     -15.17986801     11.54432262     13.31877093
+  C     -17.72105147     10.63478881     14.21203692
+  C     -16.80867145     11.52099107     15.07389099
+  C      -7.05815524     12.43277235      5.37253294
+  C      -6.11760984     13.31691852      6.16268918
+  C      -8.91659750     12.45221824      7.09848329
+  C      -7.94909650     13.28535736      8.02021665
+  C     -10.65781485     12.41683638      8.90050525
+  C      -9.76464718     13.39760799      9.74981739
+  C     -12.41389184     12.39663548     10.63242369
+  C     -11.56134019     13.33143402     11.47722860
+  C     -14.27699233     12.38754727     12.46119232
+  C     -13.37038199     13.28165255     13.31219532
+  C     -16.01473137     12.39191755     14.16095788
+  C     -15.07997321     13.33557429     15.07912339
+  C     -17.70757192     12.42107146     15.91417637
+  C     -16.82712705     13.33051572     16.81896065
+  C      -6.99594068     14.23107545      7.09072951
+  C      -6.24922032     15.12907518      8.01021365
+  C      -8.85823525     14.20146152      8.82729039
+  C      -7.94864349     14.98445044      9.77349836
+  C     -10.64621052     14.18472664     10.60079581
+  C      -9.72278804     15.14021772     11.57902848
+  C     -12.44778475     14.22449458     12.40592210
+  C     -11.50610157     15.07596464     13.31477465
+  C     -14.13198131     14.21416324     14.16905053
+  C     -13.28085891     15.07057949     15.08727925
+  C     -15.99315390     14.27394596     15.90778864
+  C     -15.11474931     15.03362440     16.80982503
+  C     -17.73239066     14.16644136     17.64409843
+  C     -16.81294515     15.00376815     18.55974606
+  C      -7.15844335     15.97177308      8.89568724
+  C      -6.26309318     16.92087466      9.76167806
+  C      -8.87451712     15.88484513     10.68391535
+  C      -7.95159330     16.86769389     11.46631607
+  C     -10.59530707     15.97108479     12.41671698
+  C      -9.73834300     16.81970161     13.25587160
+  C     -12.39033905     15.98642026     14.15925296
+  C     -11.59578619     16.89098506     15.02911365
+  C     -14.24044109     15.92153333     15.97602922
+  C     -13.29580108     16.81695548     16.84106136
+  C     -15.92830032     15.97759719     17.70273283
+  C     -15.06835484     16.85777517     18.63686240
+  C     -17.75067243     15.91248902     19.47565883
+  C     -16.78860224     16.89521838     20.45020073
+  C      -7.05436439     17.77257298     10.60782794
+  C      -6.24114522     18.61667204     11.54924950
+  C      -8.86651577     17.79258952     12.44379900
+  C      -8.07465285     18.65501775     13.33260692
+  C     -10.65642949     17.70220608     14.16123882
+  C      -9.76155867     18.58875599     15.07838242
+  C     -12.45099793     17.69838187     15.97894040
+  C     -11.57014571     18.68003140     16.79812941
+  C     -14.16137928     17.76911574     17.68749217
+  C     -13.34059071     18.66415337     18.64483917
+  C     -15.95436747     17.77331570     19.45371614
+  C     -15.12068404     18.56037641     20.36568003
+  C     -17.76281404     17.75453001     21.29586775
+  C     -16.90405551     18.70697646     22.15763228
+  C      -8.85349625      8.95453410     -0.00817869
+  C      -8.01757763      9.77232546      0.88973851
+  C     -10.65039293      8.86048272      1.75831569
+  C      -9.75999948      9.71529238      2.70284508
+  C     -12.37209942      8.86309014      3.56208295
+  C     -11.43653533      9.72505658      4.41134768
+  C     -14.20557895      8.88679568      5.34103147
+  C     -13.28485519      9.77426741      6.13408134
+  C     -15.97497572      8.87310718      7.04968684
+  C     -15.05326870      9.75004389      7.97718110
+  C     -17.73627282      8.89861422      8.89755194
+  C     -16.85557686      9.73372339      9.82125184
+  C     -19.57764484      8.89439670     10.64171031
+  C     -18.55452772      9.74650237     11.53689543
+  C      -8.89837894     10.70657267      1.82452301
+  C      -7.94371135     11.61195042      2.68480386
+  C     -10.65365351     10.68805913      3.53775935
+  C      -9.70953850     11.56657785      4.44131103
+  C     -12.36641753     10.61699516      5.26199074
+  C     -11.52425165     11.57895123      6.20922587
+  C     -14.16469781     10.66771250      7.08245777
+  C     -13.27368456     11.48536163      7.98586898
+  C     -15.95376346     10.60316795      8.82784699
+  C     -15.07351876     11.55123359      9.76819397
+  C     -17.73125991     10.65512842     10.64097989
+  C     -16.91271354     11.48133199     11.51836960
+  C     -19.47737604     10.66040119     12.41074187
+  C     -18.60118556     11.56896754     13.38382116
+  C      -8.84793902     12.47403626      3.56221464
+  C      -7.98600945     13.37526146      4.47656120
+  C     -10.61604350     12.44153222      5.34160212
+  C      -9.75703388     13.39338871      6.24467621
+  C     -12.37681033     12.35454281      7.05208707
+  C     -11.53131538     13.28508345      7.94753205
+  C     -14.23162679     12.41233968      8.88860946
+  C     -13.39180144     13.20457835      9.74344019
+  C     -15.95856392     12.41354243     10.67345233
+  C     -15.05563205     13.35128024     11.51920889
+  C     -17.74574029     12.43519892     12.41897499
+  C     -16.81354389     13.27926110     13.35058844
+  C     -19.52236057     12.40166771     14.11898988
+  C     -18.67012497     13.25795051     15.02814268
+  C      -8.89893905     14.19274379      5.39166102
+  C      -7.97017531     15.08010841      6.19944938
+  C     -10.65455075     14.21321509      7.06952779
+  C      -9.78007747     15.04351327      7.99090296
+  C     -12.48176545     14.15292493      8.82644407
+  C     -11.52441319     15.04787301      9.73671007
+  C     -14.12999371     14.19650303     10.63029913
+  C     -13.28800516     15.00214225     11.44529871
+  C     -15.86245470     14.16317199     12.50342721
+  C     -15.02406914     15.09949460     13.23571987
+  C     -17.69803070     14.08880705     14.16213956
+  C     -16.89016684     15.05379369     15.04723213
+  C     -19.48306846     14.13680108     15.99619852
+  C     -18.56125082     15.09321573     16.81409698
+  C      -8.87743708     15.98564243      7.18449469
+  C      -7.95342990     16.83600807      7.90605919
+  C     -10.64141885     15.95056784      8.95040261
+  C      -9.75638949     16.81911692      9.75359771
+  C     -12.38327532     15.95420067     10.65793600
+  C     -11.49197060     16.78688327     11.52042393
+  C     -14.17126113     15.92868485     12.41350204
+  C     -13.36509868     16.84738589     13.24714334
+  C     -15.95397767     15.99434260     14.11988360
+  C     -15.07730083     16.80192026     15.04942166
+  C     -17.77204447     15.92638822     15.89373668
+  C     -16.83013479     16.87411674     16.78379125
+  C     -19.49233050     15.97455257     17.69956530
+  C     -18.63840051     16.82850538     18.62974775
+  C      -8.85173163     17.76963898      8.86195411
+  C      -7.94699301     18.59387426      9.76063334
+  C     -10.63112262     17.67097151     10.64435636
+  C      -9.75021245     18.63065376     11.52077334
+  C     -12.44587967     17.78062525     12.36667213
+  C     -11.53475156     18.59159694     13.24314003
+  C     -14.19985317     17.69182382     14.14801386
+  C     -13.32028622     18.60878658     15.06370363
+  C     -15.99857416     17.80409727     15.93620685
+  C     -15.11783431     18.60913423     16.80277008
+  C     -17.77326654     17.77645689     17.66603058
+  C     -16.84187607     18.61777822     18.57480587
+  C     -19.51816412     17.68211580     19.52170213
+  C     -18.66446942     18.63906949     20.39737991
+  C      -8.81754549     19.47934784     10.64687072
+  C      -7.94155694     20.39036885     11.57215614
+  C     -10.63267478     19.54166950     12.41040124
+  C      -9.77223942     20.43153795     13.35820526
+  C     -12.38710656     19.56940470     14.19725804
+  C     -11.50717439     20.43053185     15.03649695
+  C     -14.17006014     19.52555970     15.93053375
+  C     -13.25404729     20.38258523     16.89725340
+  C     -15.89232323     19.54449464     17.66845890
+  C     -15.04241938     20.34544578     18.62184298
+  C     -17.75853682     19.48760203     19.57199982
+  C     -16.82701467     20.40145345     20.38247637
+  C     -19.53682691     19.49964883     21.29969548
+  C     -18.71289539     20.37643804     22.24098710
+  C     -10.67241814     10.64317644     -0.00500765
+  C      -9.78905155     11.52362658      0.86856313
+  C     -12.37347073     10.66960178      1.79248426
+  C     -11.52327190     11.52410416      2.69870130
+  C     -14.15543578     10.64521672      3.55006425
+  C     -13.30753533     11.54903704      4.40979552
+  C     -15.88781776     10.56896425      5.30495255
+  C     -15.05082457     11.49988591      6.23181998
+  C     -17.73969143     10.66680648      7.08608533
+  C     -16.80304224     11.60142418      7.96967490
+  C     -19.58853102     10.68715136      8.81029038
+  C     -18.64858612     11.54521458      9.78425637
+  C     -21.34134392     10.73321749     10.60843195
+  C     -20.41624637     11.58048232     11.51793240
+  C     -10.57715699     12.36934627      1.82247044
+  C      -9.74752778     13.23580766      2.65950225
+  C     -12.43473537     12.44990405      3.57455466
+  C     -11.50375226     13.31933104      4.43574678
+  C     -14.14954494     12.41436943      5.37220811
+  C     -13.28403697     13.34382847      6.21190177
+  C     -15.90349211     12.45229374      7.04060038
+  C     -15.00575927     13.28558211      7.97457193
+  C     -17.82168373     12.40739173      8.89878278
+  C     -16.85927465     13.25860368      9.78423354
+  C     -19.49360172     12.36961316     10.61761848
+  C     -18.57032322     13.31006023     11.56696940
+  C     -21.32934629     12.45335251     12.48368634
+  C     -20.41893631     13.29825223     13.37089820
+  C     -10.64723242     14.16545107      3.52329828
+  C      -9.77023601     15.11137459      4.35052551
+  C     -12.39091848     14.17790522      5.43717757
+  C     -11.50508319     15.06472026      6.21022319
+  C     -14.27568950     14.22160096      7.12468739
+  C     -13.31226380     15.14739733      8.02227625
+  C     -15.95476605     14.16789344      8.90670160
+  C     -15.04266169     15.05972842      9.79990087
+  C     -17.74010757     14.22352887     10.65585533
+  C     -16.78148583     15.11600473     11.49380194
+  C     -19.52869738     14.19761975     12.35043064
+  C     -18.63019022     14.98300890     13.33350415
+  C     -21.20983528     14.17451645     14.18719008
+  C     -20.42574720     15.12129156     15.06857432
+  C     -10.61954112     15.98287172      5.31879205
+  C      -9.71818248     16.71799303      6.25273023
+  C     -12.34042940     16.04305828      7.13552441
+  C     -11.50752556     16.78255338      8.03816130
+  C     -14.13017631     16.00172062      8.88957166
+  C     -13.30238547     16.82580490      9.77008677
+  C     -15.95052570     15.97679126     10.67712378
+  C     -15.07577150     16.83956539     11.50442650
+  C     -17.67276246     15.96286572     12.36361171
+  C     -16.87193424     16.84316837     13.31525399
+  C     -19.47979734     15.90361151     14.06846393
+  C     -18.58017171     16.85010392     15.06279060
+  C     -21.29272832     15.88942435     15.98121597
+  C     -20.35289755     16.88960849     16.78674105
+  C     -10.60154029     17.71777859      7.09158987
+  C      -9.78167880     18.65005576      7.99946091
+  C     -12.38686952     17.72243332      8.88370014
+  C     -11.51707731     18.56415321      9.77679406
+  C     -14.07937645     17.70886597     10.71480227
+  C     -13.30728600     18.59289977     11.48375855
+  C     -16.01389384     17.72534625     12.39069373
+  C     -15.08884370     18.53580523     13.24312072
+  C     -17.72318481     17.78843696     14.17618098
+  C     -16.88223573     18.64542210     15.06752082
+  C     -19.52174076     17.74603000     15.98712260
+  C     -18.67699907     18.60798065     16.85230574
+  C     -21.28962927     17.69943186     17.72321642
+  C     -20.40688952     18.59581797     18.67799287
+  C     -10.61910743     19.52107530      8.88114540
+  C      -9.72070211     20.38342276      9.77777031
+  C     -12.42450938     19.54155362     10.64625442
+  C     -11.52506812     20.36874748     11.51149375
+  C     -14.18828221     19.43029855     12.38935929
+  C     -13.32735873     20.44287012     13.32377155
+  C     -15.93044420     19.48877317     14.13435169
+  C     -15.08641186     20.46548178     15.05695244
+  C     -17.70426919     19.55281906     15.98362146
+  C     -16.79540786     20.37700342     16.85547327
+  C     -19.48458550     19.55015897     17.78206152
+  C     -18.59320880     20.37098968     18.67784889
+  C     -21.33096166     19.52621112     19.48738606
+  C     -20.38666755     20.45057999     20.44517202
+  C     -10.62054371     21.22302863     10.68894583
+  C      -9.72927410     22.16975633     11.45853596
+  C     -12.39223711     21.26481403     12.37668391
+  C     -11.57513404     22.11665457     13.23661008
+  C     -14.16441864     21.26723357     14.09789350
+  C     -13.24565790     22.15543397     15.05872408
+  C     -15.89942384     21.33870314     15.99139806
+  C     -15.07345555     22.18734103     16.88204434
+  C     -17.71074471     21.27284171     17.73168657
+  C     -16.82616134     22.16447302     18.61172760
+  C     -19.50386986     21.33767949     19.47194875
+  C     -18.54870010     22.22455423     20.34566350
+  C     -21.26937569     21.29152381     21.33442768
+  C     -20.45068359     22.21912167     22.17116802

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'ZG-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/ZG/scf.in

@@ -0,0 +1,714 @@
+ &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 =  686
+  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
+   1   1   1   0   0   0
+CELL_PARAMETERS {angstrom}
+    -12.41564241      0.00000000     12.41564241
+      0.00000000     12.41564241     12.41564241
+    -12.41564241     12.41564241      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.03434241      0.02403389      0.01414151
+  C       0.92595264      0.88371599      0.88095933
+  C      -1.75411221      0.02483806      1.78901824
+  C      -0.86602770      0.84283310      2.68412084
+  C      -3.55924201      0.01875058      3.53544691
+  C      -2.59713670      0.91013607      4.50558518
+  C      -5.32966068      0.07396988      5.34765976
+  C      -4.41210445      0.83190477      6.26250322
+  C      -7.10158058      0.00189455      6.96891485
+  C      -6.23053295      0.89327652      8.00797496
+  C      -8.82966428      0.00371711      8.91795476
+  C      -8.04376769      0.87775493      9.75573105
+  C     -10.71785743      0.01798503     10.65733375
+  C      -9.84064681      0.89610518     11.55187447
+  C      -0.05620959      1.73655034      1.77971406
+  C       0.83225594      2.65675086      2.69342677
+  C      -1.79393810      1.76765849      3.50231604
+  C      -0.84405867      2.70813892      4.47491950
+  C      -3.47699512      1.77189708      5.33668578
+  C      -2.67402829      2.65526718      6.16233451
+  C      -5.34249057      1.76320569      7.07687070
+  C      -4.40592917      2.69041551      7.94295985
+  C      -6.98948974      1.86366587      8.87686467
+  C      -6.19954419      2.67089061      9.72703892
+  C      -8.90033669      1.75486371     10.64238807
+  C      -8.05638162      2.68618219     11.51819226
+  C     -10.69804106      1.74067480     12.43154678
+  C      -9.70918031      2.75892298     13.36409258
+  C       0.05816033      3.56149826      3.52831295
+  C       0.93119908      4.47682985      4.52437790
+  C      -1.80990918      3.51925284      5.35811225
+  C      -0.87279294      4.49882170      6.23950001
+  C      -3.54375378      3.55076834      7.13298196
+  C      -2.65511968      4.43072685      8.06641095
+  C      -5.25370495      3.53312394      8.88205668
+  C      -4.41422725      4.44228201      9.76953894
+  C      -7.07730790      3.47993263     10.64405084
+  C      -6.20710658      4.47829948     11.49488704
+  C      -8.85676912      3.49776315     12.41783194
+  C      -8.02767018      4.42660414     13.34069079
+  C     -10.63820566      3.60043920     14.17328385
+  C      -9.73821131      4.47003476     15.04162750
+  C      -0.01453306      5.36963581      5.31772801
+  C       0.92979792      6.20240094      6.23662570
+  C      -1.72731639      5.28698858      7.07430893
+  C      -0.88981577      6.20026057      8.04503189
+  C      -3.56250084      5.32425621      8.90005927
+  C      -2.67678495      6.19693151      9.77864822
+  C      -5.42656178      5.30791289     10.60437596
+  C      -4.36005970      6.23402180     11.52775630
+  C      -7.05180086      5.26885255     12.48841656
+  C      -6.20795992      6.23913830     13.31780347
+  C      -8.84906803      5.40976018     14.18993796
+  C      -7.97514433      6.17401433     15.14387688
+  C     -10.65313554      5.33152889     15.92437954
+  C      -9.76909121      6.19017329     16.89622974
+  C       0.01241728      7.12010993      7.10547854
+  C       0.91647288      7.95863420      7.99512575
+  C      -1.76817997      7.14570300      8.83263691
+  C      -0.89603845      7.98082446      9.76211702
+  C      -3.47924961      7.13258865     10.63798267
+  C      -2.65294069      8.02385650     11.48817097
+  C      -5.34117721      7.10021981     12.43621203
+  C      -4.40791151      7.96922189     13.30892596
+  C      -7.05050681      7.09989147     14.20797040
+  C      -6.16606566      8.02150368     15.11131665
+  C      -8.83051937      7.10120308     15.99876731
+  C      -7.97762708      8.02976314     16.88467458
+  C     -10.62882599      7.11233333     17.63248357
+  C      -9.81134014      7.99524164     18.67939403
+  C       0.00232122      8.89200349      8.84908207
+  C       0.85599485      9.76181678      9.76473498
+  C      -1.81379836      8.80673832     10.65072653
+  C      -0.88567024      9.75353274     11.57448087
+  C      -3.53965039      8.85322233     12.48686967
+  C      -2.69139527      9.69974971     13.27885726
+  C      -5.31069238      8.78042009     14.22411883
+  C      -4.46562059      9.75015100     15.01438921
+  C      -7.11459660      8.92103801     15.97770254
+  C      -6.18912681      9.70614447     16.82859317
+  C      -8.87668207      8.84880114     17.69989540
+  C      -7.98056460      9.80556520     18.65464200
+  C     -10.61727961      8.85264466     19.53218799
+  C      -9.83112491      9.79288630     20.37267178
+  C      -0.02325430     10.63186885     10.65022963
+  C       0.89641069     11.51532674     11.55317555
+  C      -1.77879225     10.70882892     12.45753140
+  C      -0.85993143     11.50113080     13.26754089
+  C      -3.46475694     10.70258692     14.22297227
+  C      -2.70067662     11.50123791     15.06508021
+  C      -5.30316335     10.64198598     15.95377575
+  C      -4.37855744     11.53244087     16.91081197
+  C      -7.09219213     10.66069969     17.68663357
+  C      -6.18224218     11.54434193     18.66142655
+  C      -8.79187868     10.66829543     19.48932802
+  C      -7.97345170     11.50686712     20.43751306
+  C     -10.70832675     10.61049505     21.29244563
+  C      -9.70881685     11.58855741     22.08439810
+  C      -1.71805436      1.73961252      0.04520928
+  C      -0.87202915      2.65703355      0.90797463
+  C      -3.59929264      1.78269899      1.77211129
+  C      -2.60818793      2.61545534      2.63847260
+  C      -5.29499520      1.75113607      3.51609584
+  C      -4.34104926      2.63965603      4.40770608
+  C      -7.12473480      1.79093386      5.32208600
+  C      -6.16242230      2.66603396      6.20587749
+  C      -8.83698436      1.79303384      7.02549843
+  C      -8.01013991      2.63260284      7.91776711
+  C     -10.62569884      1.80008528      8.83637508
+  C      -9.78027764      2.64084122      9.78742916
+  C     -12.44787430      1.76094593     10.60705186
+  C     -11.57342736      2.60221458     11.50208949
+  C      -1.76759001      3.56834075      1.79431911
+  C      -0.86089714      4.44121446      2.63328235
+  C      -3.49952777      3.53962405      3.53440395
+  C      -2.65017525      4.37770761      4.41005539
+  C      -5.32757123      3.46190371      5.32042322
+  C      -4.41129676      4.39623169      6.19058943
+  C      -7.09470473      3.56778064      7.06999133
+  C      -6.27961560      4.40174326      7.97764289
+  C      -8.86286714      3.51479828      8.85875673
+  C      -8.03658983      4.43953237      9.75820502
+  C     -10.67918513      3.58417313     10.69986186
+  C      -9.81889551      4.38941904     11.57607868
+  C     -12.39634928      3.60641256     12.41849915
+  C     -11.52767905      4.43585740     13.32695313
+  C      -1.70998804      5.29530949      3.58094415
+  C      -0.82932720      6.14407556      4.48059436
+  C      -3.49856908      5.30414486      5.24555611
+  C      -2.59228532      6.15453332      6.27129820
+  C      -5.37993027      5.29792393      7.06551921
+  C      -4.41578995      6.12049292      7.99981559
+  C      -7.09128963      5.34284701      8.91320873
+  C      -6.22928806      6.21948698      9.74612487
+  C      -8.88254656      5.22884757     10.61480388
+  C      -8.05105792      6.18553437     11.50466003
+  C     -10.66741225      5.33136033     12.41563890
+  C      -9.71283596      6.25814523     13.31569119
+  C     -12.38974733      5.29020176     14.20073109
+  C     -11.52508919      6.17057816     15.05583748
+  C      -1.80028193      7.08360960      5.29242290
+  C      -0.91166013      8.00407174      6.15225600
+  C      -3.51948636      7.12902255      7.14477943
+  C      -2.61391372      7.97678077      7.98994779
+  C      -5.31593706      7.13277477      8.82154705
+  C      -4.40994477      8.01274030      9.70182511
+  C      -7.08644176      7.05450134     10.64534138
+  C      -6.22310752      7.99543653     11.48299301
+  C      -8.87177275      7.06302417     12.44785323
+  C      -7.94644694      7.96841421     13.29416815
+  C     -10.64033901      7.16183036     14.15961291
+  C      -9.70831819      8.00847889     15.04886857
+  C     -12.41547034      7.10080802     15.97996581
+  C     -11.53027066      7.96592970     16.84945075
+  C      -1.81350865      8.78700799      7.09204288
+  C      -0.81446054      9.74490456      7.96329419
+  C      -3.59364060      8.90572184      8.94760732
+  C      -2.68026502      9.91134030      9.75959740
+  C      -5.31998251      8.83609239     10.59827619
+  C      -4.45318926      9.73842903     11.49656914
+  C      -7.00398944      8.79360993     12.39071480
+  C      -6.23605505      9.69661730     13.33603783
+  C      -8.83164310      8.84221500     14.23834637
+  C      -7.99422149      9.73893120     15.03559269
+  C     -10.60987524      8.86215427     16.00039497
+  C      -9.69672792      9.72433669     16.85648463
+  C     -12.36347124      8.87471728     17.69321269
+  C     -11.56629516      9.78355403     18.56931011
+  C      -1.80846764     10.63258874      8.83580093
+  C      -0.97715810     11.50221942      9.83627302
+  C      -3.60883385     10.67605096     10.62793578
+  C      -2.65061070     11.50284801     11.55393056
+  C      -5.35151733     10.65903164     12.40072131
+  C      -4.43666860     11.53850905     13.29216123
+  C      -7.15313370     10.63465887     14.24860748
+  C      -6.12748642     11.59826894     15.01097235
+  C      -8.87206948     10.67666726     15.94008901
+  C      -7.96945893     11.51385008     16.82015989
+  C     -10.66993187     10.66683458     17.74935907
+  C      -9.76921587     11.48042422     18.55741958
+  C     -12.48942090     10.68016313     19.50394185
+  C     -11.55962298     11.52669227     20.41404631
+  C      -1.79529536     12.47172558     10.63670442
+  C      -0.90495284     13.33549001     11.46521341
+  C      -3.54384508     12.44463654     12.37402206
+  C      -2.64238109     13.28417393     13.30324934
+  C      -5.33859613     12.41086127     14.19691390
+  C      -4.41094735     13.27723662     15.06278533
+  C      -7.17898839     12.42958902     15.93130280
+  C      -6.17400906     13.33249982     16.82917786
+  C      -8.88981748     12.40979899     17.71944313
+  C      -8.01881198     13.33985150     18.57558898
+  C     -10.60621432     12.37658558     19.52661847
+  C      -9.76109337     13.26513891     20.29251082
+  C     -12.33919505     12.36500233     21.28676901
+  C     -11.55281033     13.29406280     22.13467121
+  C      -3.52614449      3.54717063     -0.02512953
+  C      -2.67877431      4.36563097      0.88817582
+  C      -5.33260346      3.49851114      1.77711191
+  C      -4.40788342      4.37906136      2.66131076
+  C      -7.12956335      3.51943895      3.57832093
+  C      -6.20269241      4.39936234      4.51178855
+  C      -8.93829788      3.63016376      5.27064350
+  C      -7.94970051      4.48607257      6.16559685
+  C     -10.64487784      3.54635944      7.05159192
+  C      -9.82066539      4.41597431      7.86648088
+  C     -12.41925768      3.49433400      8.88473784
+  C     -11.51856626      4.48002371      9.78159627
+  C     -14.22531104      3.67405440     10.65860322
+  C     -13.29976049      4.46224587     11.53170869
+  C      -3.54544816      5.26204517      1.80285072
+  C      -2.65092148      6.16519301      2.62160779
+  C      -5.35216172      5.30610262      3.56431111
+  C      -4.40464214      6.23453977      4.37162188
+  C      -7.07322558      5.34518403      5.34045556
+  C      -6.17626180      6.22964450      6.19102136
+  C      -8.91505236      5.32340463      7.07265493
+  C      -8.07609615      6.16581457      8.01314766
+  C     -10.68655613      5.33023484      8.81423750
+  C      -9.79198556      6.25329210      9.67607928
+  C     -12.40567277      5.33049294     10.64453721
+  C     -11.49772799      6.16164271     11.48050499
+  C     -14.18486359      5.30614125     12.31095944
+  C     -13.38910447      6.14928337     13.27295413
+  C      -3.52387946      7.07434054      3.50772752
+  C      -2.71357324      7.95839014      4.39996284
+  C      -5.29089708      7.11446316      5.34317359
+  C      -4.42844426      7.97687910      6.19351816
+  C      -7.14131165      7.06157912      7.09991956
+  C      -6.23409379      8.01039977      7.92250787
+  C      -8.90109697      7.03671823      8.84329308
+  C      -8.01251731      7.95396368      9.74524168
+  C     -10.64396130      7.04942346     10.64702699
+  C      -9.75267589      8.03615965     11.53445833
+  C     -12.45018674      7.12923676     12.42969788
+  C     -11.49391431      7.98515611     13.35639148
+  C     -14.29704223      7.02146879     14.13224118
+  C     -13.36320588      7.95260993     15.13840920
+  C      -3.55182887      8.83221200      5.28440399
+  C      -2.60995782      9.74164748      6.20757188
+  C      -5.30382881      8.88572462      7.05455577
+  C      -4.38454133      9.78972053      7.96233375
+  C      -7.09398308      8.90598873      8.91119830
+  C      -6.23790044      9.77824438      9.75520956
+  C      -8.82109931      8.92303264     10.70669909
+  C      -7.98093859      9.83318977     11.57282862
+  C     -10.63396883      8.88162299     12.43606630
+  C      -9.75952541      9.73821833     13.28250764
+  C     -12.46396654      8.79976589     14.30244494
+  C     -11.55537561      9.72247199     15.17886192
+  C     -14.19331795      8.89451258     16.05110001
+  C     -13.30766527      9.79454557     16.80540033
+  C      -3.47009117     10.61262313      7.00422296
+  C      -2.62468928     11.54979556      7.96705519
+  C      -5.34255905     10.62425730      8.81273977
+  C      -4.45208309     11.55594626      9.81443393
+  C      -7.14251440     10.69874164     10.67313101
+  C      -6.17807734     11.52672036     11.54452103
+  C      -8.90775861     10.70542084     12.44373404
+  C      -7.98861862     11.59568084     13.41872719
+  C     -10.62156911     10.59179891     14.24696226
+  C      -9.80075245     11.54983770     15.02766509
+  C     -12.47163428     10.62061043     16.00143969
+  C     -11.55750368     11.55114404     16.94566005
+  C     -14.22092848     10.61507779     17.70122808
+  C     -13.33488249     11.56432335     18.61134483
+  C      -3.48123898     12.33606439      8.93828910
+  C      -2.59694707     13.23825705      9.78176659
+  C      -5.36964458     12.41595319     10.56260813
+  C      -4.44895067     13.24855152     11.54087942
+  C      -7.09457128     12.46441603     12.45222351
+  C      -6.23798999     13.32532722     13.29919511
+  C      -8.87032945     12.37479112     14.13300848
+  C      -8.02250100     13.34808638     15.03749426
+  C     -10.63419182     12.41466265     15.96726409
+  C      -9.78057613     13.29897914     16.84064347
+  C     -12.51084386     12.41103158     17.77687478
+  C     -11.53020218     13.33875937     18.68111124
+  C     -14.15988682     12.41008694     19.51820802
+  C     -13.23816750     13.32679159     20.38697833
+  C      -3.56918004     14.20006738     10.68683180
+  C      -2.65424352     15.04857008     11.55358290
+  C      -5.26319173     14.16735615     12.42625117
+  C      -4.42034108     15.06067130     13.32077434
+  C      -7.12614649     14.22939863     14.16831659
+  C      -6.23991263     15.08045080     15.08286683
+  C      -8.96210878     14.21573822     15.97087936
+  C      -8.02331044     15.08857154     16.80614129
+  C     -10.67880938     14.26231881     17.68999073
+  C      -9.72520056     15.09256607     18.60719754
+  C     -12.39062876     14.21495336     19.47060202
+  C     -11.53791908     15.09344750     20.42287465
+  C     -14.17977869     14.18583984     21.24918708
+  C     -13.34045551     15.07113609     22.13119992
+  C      -5.40653295      5.33743201     -0.02264151
+  C      -4.39348556      6.12707204      0.83818891
+  C      -7.11554475      5.29287415      1.79639100
+  C      -6.19489825      6.21141716      2.65520221
+  C      -8.86938656      5.33375880      3.51215223
+  C      -7.91794971      6.26077196      4.43521125
+  C     -10.62105290      5.39469686      5.28606326
+  C      -9.77831461      6.27660434      6.12912286
+  C     -12.40048778      5.33306876      7.07626318
+  C     -11.52320869      6.22566577      7.98089996
+  C     -14.16507883      5.28053588      8.86397332
+  C     -13.29947956      6.25862282      9.74097324
+  C     -15.98995301      5.42730450     10.59100351
+  C     -15.11513208      6.20715223     11.45387246
+  C      -5.29004023      7.06354741      1.81745050
+  C      -4.50271087      7.97420145      2.68985715
+  C      -7.10205993      7.11235966      3.58195727
+  C      -6.16015025      8.01668040      4.45259579
+  C      -8.84858341      7.10217932      5.26717397
+  C      -7.95426919      7.93236513      6.21945889
+  C     -10.55459800      7.06060287      7.09799517
+  C      -9.69258941      7.96914464      7.94138838
+  C     -12.41947189      7.07167167      8.82292713
+  C     -11.56644792      7.96958184      9.74226729
+  C     -14.21227220      7.09599000     10.63769120
+  C     -13.31581410      8.00725858     11.54365189
+  C     -15.94675768      7.08841005     12.39531333
+  C     -15.09470995      7.97571498     13.30751778
+  C      -5.31567193      8.83797290      3.56300126
+  C      -4.37770761      9.75187874      4.43632972
+  C      -7.02399193      8.79495139      5.32208600
+  C      -6.12701059      9.78811043      6.13814961
+  C      -8.89700938      8.85624237      7.02988978
+  C      -7.97941628      9.73400257      7.98174452
+  C     -10.60350156      8.83546732      8.90547076
+  C      -9.70963156      9.80388486      9.75503222
+  C     -12.41116854      8.82878811     10.68727603
+  C     -11.54309705      9.72751124     11.54809416
+  C     -14.21034078      8.86807671     12.46855454
+  C     -13.27276977      9.78608244     13.31893949
+  C     -16.02972446      8.81978594     14.21714114
+  C     -15.11059500      9.72277048     15.11626108
+  C      -5.31607753     10.67177199      5.28251647
+  C      -4.46664775     11.54387488      6.27514173
+  C      -7.06009544     10.68252298      7.12912439
+  C      -6.25113769     11.53588231      7.96729047
+  C      -8.84221851     10.69023285      8.89148728
+  C      -8.09631812     11.55760377      9.77744372
+  C     -10.62593939     10.60464987     10.66750531
+  C      -9.85075340     11.54090752     11.54657185
+  C     -12.46953430     10.57492532     12.39676014
+  C     -11.55442395     11.52601451     13.36328841
+  C     -14.23476622     10.61954815     14.26102476
+  C     -13.36100406     11.60452674     15.13564201
+  C     -15.99204421     10.65123046     15.99671825
+  C     -15.00780307     11.49172127     16.83858915
+  C      -5.32757474     12.39513248      7.16149148
+  C      -4.46956595     13.26645052      8.02308569
+  C      -7.17116614     12.39344337      8.89479527
+  C      -6.19156918     13.28520461      9.74991220
+  C      -8.89146094     12.45844795     10.67423894
+  C      -7.91040664     13.33287732     11.52804777
+  C     -10.66105612     12.47075460     12.37073162
+  C      -9.70353881     13.28625284     13.33756892
+  C     -12.39838605     12.39882501     14.29846446
+  C     -11.52853414     13.32917602     15.08261926
+  C     -14.15591512     12.33736020     15.96898481
+  C     -13.32752904     13.22075663     16.85225833
+  C     -15.98696106     12.45391086     17.71492712
+  C     -15.13062031     13.30104401     18.60873039
+  C      -5.33424341     14.15045447      8.87278938
+  C      -4.53306753     15.03957844      9.72008757
+  C      -7.07635097     14.11741665     10.69872057
+  C      -6.17922214     15.11926181     11.53887602
+  C      -8.85288697     14.24824753     12.38657980
+  C      -7.95247999     15.05355665     13.25110099
+  C     -10.64921300     14.10979456     14.27622152
+  C      -9.73560916     15.08894554     15.08198891
+  C     -12.46613500     14.15768851     16.02185304
+  C     -11.56988058     15.04334120     16.85917633
+  C     -14.22351131     14.13066268     17.76575507
+  C     -13.33320566     15.03263937     18.64551692
+  C     -16.01092296     14.12951612     19.52074871
+  C     -15.04524628     15.11649812     20.39434933
+  C      -5.35250586     15.95399874     10.59311227
+  C      -4.46133810     16.87195179     11.49226383
+  C      -7.02455379     15.98626400     12.43587140
+  C      -6.27461147     16.82239858     13.33909123
+  C      -8.81879214     15.93010005     14.16300519
+  C      -8.03579619     16.85889715     15.06345781
+  C     -10.68889491     15.94406247     15.86059000
+  C      -9.78942730     16.95178617     16.78017949
+  C     -12.45054141     15.93809438     17.74728543
+  C     -11.59580023     16.77873619     18.58360964
+  C     -14.19405013     15.90436476     19.58828169
+  C     -13.28364191     16.79428237     20.44461893
+  C     -15.90664208     15.99114873     21.30070333
+  C     -15.08518278     16.90181155     22.17516255
+  C      -7.13705550      7.06595466     -0.00571876
+  C      -6.21414924      7.92977703      0.92399313
+  C      -8.89681097      7.10548556      1.81062557
+  C      -8.05179888      8.00841568      2.70260979
+  C     -10.65460518      7.13952245      3.51815544
+  C      -9.77352118      7.91567239      4.44025753
+  C     -12.43339918      7.05120388      5.34808818
+  C     -11.50732363      7.93135377      6.22581677
+  C     -14.22765860      7.11360631      7.09165835
+  C     -13.31687990      8.01717379      7.94167633
+  C     -16.01508956      7.17767502      8.82897072
+  C     -15.09249408      7.95237464      9.76212931
+  C     -17.76689109      7.11099187     10.69243643
+  C     -16.87346006      7.98844655     11.55079814
+  C      -7.10992432      8.83424174      1.77041515
+  C      -6.18186643      9.74956630      2.63269941
+  C      -8.86259675      8.89558364      3.55727723
+  C      -7.91266991      9.73676275      4.43426486
+  C     -10.60790168      8.77178488      5.28479203
+  C      -9.77985097      9.75335716      6.18092003
+  C     -12.42368063      8.89094648      7.10169296
+  C     -11.53531869      9.81086958      8.00984142
+  C     -14.20951378      8.79370299      8.89295165
+  C     -13.33243836      9.70680466      9.72320769
+  C     -15.97850495      8.95360175     10.64477074
+  C     -15.06492043      9.73019767     11.58978298
+  C     -17.66328445      8.86898097     12.38231312
+  C     -16.82761868      9.80748081     13.33810269
+  C      -7.03791571     10.65653835      3.56438837
+  C      -6.17353674     11.49378614      4.43461778
+  C      -8.88481334     10.60186863      5.35465150
+  C      -7.98007296     11.55061203      6.27213574
+  C     -10.70055717     10.62061569      7.14043198
+  C      -9.77649206     11.51499137      8.02057836
+  C     -12.41259077     10.58807127      8.89717443
+  C     -11.42501178     11.53338903      9.77670802
+  C     -14.22643127     10.62045240     10.64413161
+  C     -13.28709037     11.53204581     11.54828554
+  C     -16.00212095     10.70443757     12.47452614
+  C     -15.17986801     11.54432262     13.31877093
+  C     -17.72105147     10.63478881     14.21203692
+  C     -16.80867145     11.52099107     15.07389099
+  C      -7.05815524     12.43277235      5.37253294
+  C      -6.11760984     13.31691852      6.16268918
+  C      -8.91659750     12.45221824      7.09848329
+  C      -7.94909650     13.28535736      8.02021665
+  C     -10.65781485     12.41683638      8.90050525
+  C      -9.76464718     13.39760799      9.74981739
+  C     -12.41389184     12.39663548     10.63242369
+  C     -11.56134019     13.33143402     11.47722860
+  C     -14.27699233     12.38754727     12.46119232
+  C     -13.37038199     13.28165255     13.31219532
+  C     -16.01473137     12.39191755     14.16095788
+  C     -15.07997321     13.33557429     15.07912339
+  C     -17.70757192     12.42107146     15.91417637
+  C     -16.82712705     13.33051572     16.81896065
+  C      -6.99594068     14.23107545      7.09072951
+  C      -6.24922032     15.12907518      8.01021365
+  C      -8.85823525     14.20146152      8.82729039
+  C      -7.94864349     14.98445044      9.77349836
+  C     -10.64621052     14.18472664     10.60079581
+  C      -9.72278804     15.14021772     11.57902848
+  C     -12.44778475     14.22449458     12.40592210
+  C     -11.50610157     15.07596464     13.31477465
+  C     -14.13198131     14.21416324     14.16905053
+  C     -13.28085891     15.07057949     15.08727925
+  C     -15.99315390     14.27394596     15.90778864
+  C     -15.11474931     15.03362440     16.80982503
+  C     -17.73239066     14.16644136     17.64409843
+  C     -16.81294515     15.00376815     18.55974606
+  C      -7.15844335     15.97177308      8.89568724
+  C      -6.26309318     16.92087466      9.76167806
+  C      -8.87451712     15.88484513     10.68391535
+  C      -7.95159330     16.86769389     11.46631607
+  C     -10.59530707     15.97108479     12.41671698
+  C      -9.73834300     16.81970161     13.25587160
+  C     -12.39033905     15.98642026     14.15925296
+  C     -11.59578619     16.89098506     15.02911365
+  C     -14.24044109     15.92153333     15.97602922
+  C     -13.29580108     16.81695548     16.84106136
+  C     -15.92830032     15.97759719     17.70273283
+  C     -15.06835484     16.85777517     18.63686240
+  C     -17.75067243     15.91248902     19.47565883
+  C     -16.78860224     16.89521838     20.45020073
+  C      -7.05436439     17.77257298     10.60782794
+  C      -6.24114522     18.61667204     11.54924950
+  C      -8.86651577     17.79258952     12.44379900
+  C      -8.07465285     18.65501775     13.33260692
+  C     -10.65642949     17.70220608     14.16123882
+  C      -9.76155867     18.58875599     15.07838242
+  C     -12.45099793     17.69838187     15.97894040
+  C     -11.57014571     18.68003140     16.79812941
+  C     -14.16137928     17.76911574     17.68749217
+  C     -13.34059071     18.66415337     18.64483917
+  C     -15.95436747     17.77331570     19.45371614
+  C     -15.12068404     18.56037641     20.36568003
+  C     -17.76281404     17.75453001     21.29586775
+  C     -16.90405551     18.70697646     22.15763228
+  C      -8.85349625      8.95453410     -0.00817869
+  C      -8.01757763      9.77232546      0.88973851
+  C     -10.65039293      8.86048272      1.75831569
+  C      -9.75999948      9.71529238      2.70284508
+  C     -12.37209942      8.86309014      3.56208295
+  C     -11.43653533      9.72505658      4.41134768
+  C     -14.20557895      8.88679568      5.34103147
+  C     -13.28485519      9.77426741      6.13408134
+  C     -15.97497572      8.87310718      7.04968684
+  C     -15.05326870      9.75004389      7.97718110
+  C     -17.73627282      8.89861422      8.89755194
+  C     -16.85557686      9.73372339      9.82125184
+  C     -19.57764484      8.89439670     10.64171031
+  C     -18.55452772      9.74650237     11.53689543
+  C      -8.89837894     10.70657267      1.82452301
+  C      -7.94371135     11.61195042      2.68480386
+  C     -10.65365351     10.68805913      3.53775935
+  C      -9.70953850     11.56657785      4.44131103
+  C     -12.36641753     10.61699516      5.26199074
+  C     -11.52425165     11.57895123      6.20922587
+  C     -14.16469781     10.66771250      7.08245777
+  C     -13.27368456     11.48536163      7.98586898
+  C     -15.95376346     10.60316795      8.82784699
+  C     -15.07351876     11.55123359      9.76819397
+  C     -17.73125991     10.65512842     10.64097989
+  C     -16.91271354     11.48133199     11.51836960
+  C     -19.47737604     10.66040119     12.41074187
+  C     -18.60118556     11.56896754     13.38382116
+  C      -8.84793902     12.47403626      3.56221464
+  C      -7.98600945     13.37526146      4.47656120
+  C     -10.61604350     12.44153222      5.34160212
+  C      -9.75703388     13.39338871      6.24467621
+  C     -12.37681033     12.35454281      7.05208707
+  C     -11.53131538     13.28508345      7.94753205
+  C     -14.23162679     12.41233968      8.88860946
+  C     -13.39180144     13.20457835      9.74344019
+  C     -15.95856392     12.41354243     10.67345233
+  C     -15.05563205     13.35128024     11.51920889
+  C     -17.74574029     12.43519892     12.41897499
+  C     -16.81354389     13.27926110     13.35058844
+  C     -19.52236057     12.40166771     14.11898988
+  C     -18.67012497     13.25795051     15.02814268
+  C      -8.89893905     14.19274379      5.39166102
+  C      -7.97017531     15.08010841      6.19944938
+  C     -10.65455075     14.21321509      7.06952779
+  C      -9.78007747     15.04351327      7.99090296
+  C     -12.48176545     14.15292493      8.82644407
+  C     -11.52441319     15.04787301      9.73671007
+  C     -14.12999371     14.19650303     10.63029913
+  C     -13.28800516     15.00214225     11.44529871
+  C     -15.86245470     14.16317199     12.50342721
+  C     -15.02406914     15.09949460     13.23571987
+  C     -17.69803070     14.08880705     14.16213956
+  C     -16.89016684     15.05379369     15.04723213
+  C     -19.48306846     14.13680108     15.99619852
+  C     -18.56125082     15.09321573     16.81409698
+  C      -8.87743708     15.98564243      7.18449469
+  C      -7.95342990     16.83600807      7.90605919
+  C     -10.64141885     15.95056784      8.95040261
+  C      -9.75638949     16.81911692      9.75359771
+  C     -12.38327532     15.95420067     10.65793600
+  C     -11.49197060     16.78688327     11.52042393
+  C     -14.17126113     15.92868485     12.41350204
+  C     -13.36509868     16.84738589     13.24714334
+  C     -15.95397767     15.99434260     14.11988360
+  C     -15.07730083     16.80192026     15.04942166
+  C     -17.77204447     15.92638822     15.89373668
+  C     -16.83013479     16.87411674     16.78379125
+  C     -19.49233050     15.97455257     17.69956530
+  C     -18.63840051     16.82850538     18.62974775
+  C      -8.85173163     17.76963898      8.86195411
+  C      -7.94699301     18.59387426      9.76063334
+  C     -10.63112262     17.67097151     10.64435636
+  C      -9.75021245     18.63065376     11.52077334
+  C     -12.44587967     17.78062525     12.36667213
+  C     -11.53475156     18.59159694     13.24314003
+  C     -14.19985317     17.69182382     14.14801386
+  C     -13.32028622     18.60878658     15.06370363
+  C     -15.99857416     17.80409727     15.93620685
+  C     -15.11783431     18.60913423     16.80277008
+  C     -17.77326654     17.77645689     17.66603058
+  C     -16.84187607     18.61777822     18.57480587
+  C     -19.51816412     17.68211580     19.52170213
+  C     -18.66446942     18.63906949     20.39737991
+  C      -8.81754549     19.47934784     10.64687072
+  C      -7.94155694     20.39036885     11.57215614
+  C     -10.63267478     19.54166950     12.41040124
+  C      -9.77223942     20.43153795     13.35820526
+  C     -12.38710656     19.56940470     14.19725804
+  C     -11.50717439     20.43053185     15.03649695
+  C     -14.17006014     19.52555970     15.93053375
+  C     -13.25404729     20.38258523     16.89725340
+  C     -15.89232323     19.54449464     17.66845890
+  C     -15.04241938     20.34544578     18.62184298
+  C     -17.75853682     19.48760203     19.57199982
+  C     -16.82701467     20.40145345     20.38247637
+  C     -19.53682691     19.49964883     21.29969548
+  C     -18.71289539     20.37643804     22.24098710
+  C     -10.67241814     10.64317644     -0.00500765
+  C      -9.78905155     11.52362658      0.86856313
+  C     -12.37347073     10.66960178      1.79248426
+  C     -11.52327190     11.52410416      2.69870130
+  C     -14.15543578     10.64521672      3.55006425
+  C     -13.30753533     11.54903704      4.40979552
+  C     -15.88781776     10.56896425      5.30495255
+  C     -15.05082457     11.49988591      6.23181998
+  C     -17.73969143     10.66680648      7.08608533
+  C     -16.80304224     11.60142418      7.96967490
+  C     -19.58853102     10.68715136      8.81029038
+  C     -18.64858612     11.54521458      9.78425637
+  C     -21.34134392     10.73321749     10.60843195
+  C     -20.41624637     11.58048232     11.51793240
+  C     -10.57715699     12.36934627      1.82247044
+  C      -9.74752778     13.23580766      2.65950225
+  C     -12.43473537     12.44990405      3.57455466
+  C     -11.50375226     13.31933104      4.43574678
+  C     -14.14954494     12.41436943      5.37220811
+  C     -13.28403697     13.34382847      6.21190177
+  C     -15.90349211     12.45229374      7.04060038
+  C     -15.00575927     13.28558211      7.97457193
+  C     -17.82168373     12.40739173      8.89878278
+  C     -16.85927465     13.25860368      9.78423354
+  C     -19.49360172     12.36961316     10.61761848
+  C     -18.57032322     13.31006023     11.56696940
+  C     -21.32934629     12.45335251     12.48368634
+  C     -20.41893631     13.29825223     13.37089820
+  C     -10.64723242     14.16545107      3.52329828
+  C      -9.77023601     15.11137459      4.35052551
+  C     -12.39091848     14.17790522      5.43717757
+  C     -11.50508319     15.06472026      6.21022319
+  C     -14.27568950     14.22160096      7.12468739
+  C     -13.31226380     15.14739733      8.02227625
+  C     -15.95476605     14.16789344      8.90670160
+  C     -15.04266169     15.05972842      9.79990087
+  C     -17.74010757     14.22352887     10.65585533
+  C     -16.78148583     15.11600473     11.49380194
+  C     -19.52869738     14.19761975     12.35043064
+  C     -18.63019022     14.98300890     13.33350415
+  C     -21.20983528     14.17451645     14.18719008
+  C     -20.42574720     15.12129156     15.06857432
+  C     -10.61954112     15.98287172      5.31879205
+  C      -9.71818248     16.71799303      6.25273023
+  C     -12.34042940     16.04305828      7.13552441
+  C     -11.50752556     16.78255338      8.03816130
+  C     -14.13017631     16.00172062      8.88957166
+  C     -13.30238547     16.82580490      9.77008677
+  C     -15.95052570     15.97679126     10.67712378
+  C     -15.07577150     16.83956539     11.50442650
+  C     -17.67276246     15.96286572     12.36361171
+  C     -16.87193424     16.84316837     13.31525399
+  C     -19.47979734     15.90361151     14.06846393
+  C     -18.58017171     16.85010392     15.06279060
+  C     -21.29272832     15.88942435     15.98121597
+  C     -20.35289755     16.88960849     16.78674105
+  C     -10.60154029     17.71777859      7.09158987
+  C      -9.78167880     18.65005576      7.99946091
+  C     -12.38686952     17.72243332      8.88370014
+  C     -11.51707731     18.56415321      9.77679406
+  C     -14.07937645     17.70886597     10.71480227
+  C     -13.30728600     18.59289977     11.48375855
+  C     -16.01389384     17.72534625     12.39069373
+  C     -15.08884370     18.53580523     13.24312072
+  C     -17.72318481     17.78843696     14.17618098
+  C     -16.88223573     18.64542210     15.06752082
+  C     -19.52174076     17.74603000     15.98712260
+  C     -18.67699907     18.60798065     16.85230574
+  C     -21.28962927     17.69943186     17.72321642
+  C     -20.40688952     18.59581797     18.67799287
+  C     -10.61910743     19.52107530      8.88114540
+  C      -9.72070211     20.38342276      9.77777031
+  C     -12.42450938     19.54155362     10.64625442
+  C     -11.52506812     20.36874748     11.51149375
+  C     -14.18828221     19.43029855     12.38935929
+  C     -13.32735873     20.44287012     13.32377155
+  C     -15.93044420     19.48877317     14.13435169
+  C     -15.08641186     20.46548178     15.05695244
+  C     -17.70426919     19.55281906     15.98362146
+  C     -16.79540786     20.37700342     16.85547327
+  C     -19.48458550     19.55015897     17.78206152
+  C     -18.59320880     20.37098968     18.67784889
+  C     -21.33096166     19.52621112     19.48738606
+  C     -20.38666755     20.45057999     20.44517202
+  C     -10.62054371     21.22302863     10.68894583
+  C      -9.72927410     22.16975633     11.45853596
+  C     -12.39223711     21.26481403     12.37668391
+  C     -11.57513404     22.11665457     13.23661008
+  C     -14.16441864     21.26723357     14.09789350
+  C     -13.24565790     22.15543397     15.05872408
+  C     -15.89942384     21.33870314     15.99139806
+  C     -15.07345555     22.18734103     16.88204434
+  C     -17.71074471     21.27284171     17.73168657
+  C     -16.82616134     22.16447302     18.61172760
+  C     -19.50386986     21.33767949     19.47194875
+  C     -18.54870010     22.22455423     20.34566350
+  C     -21.26937569     21.29152381     21.33442768
+  C     -20.45068359     22.21912167     22.17116802

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/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')

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/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())

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/eig_report.txt

@@ -0,0 +1,15 @@
+k-points: 2
+  k=[0.0, 0.0, 0.0] nbnd=1384 range=[-8.045,18.012] eV
+  k=[0.0, 1.08, 1.08] nbnd=1384 range=[-8.040,18.058] eV
+k=[0.0, 0.0, 0.0]  ndim=8918  compare n=1384
+  HPRO[:10]=[-7.934, -7.3837, -7.3837, -7.3837, -7.3836, -7.3836, -7.3836, -7.3836, -7.3836, -7.1937]
+  QE  [:10]=[-8.0453, -7.4756, -7.4756, -7.4756, -7.4756, -7.4756, -7.4756, -7.4756, -7.4756, -7.286]
+  MAE=0.0551 eV  MAX=0.1113 eV
+k=[0.0, 1.08, 1.08]  ndim=8918  compare n=1384
+  HPRO[:10]=[-7.9296, -7.4382, -7.4382, -7.4382, -7.4382, -7.3196, -7.3196, -7.3196, -7.3196, -7.3083]
+  QE  [:10]=[-8.0404, -7.5313, -7.5313, -7.5313, -7.5313, -7.4102, -7.4102, -7.4102, -7.4102, -7.4023]
+  MAE=0.0551 eV  MAX=0.1108 eV
+
+GAP CALC: natoms=686 n_occ=1372
+  HPRO: VBM_avg(top3 Γ)=13.6698  CBM(Q)=17.9856  gap=4.3158 eV
+  QE: VBM_avg(top3 Γ)=13.6357  CBM(Q)=17.9595  gap=4.3238 eV

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/meta.release.json

@@ -0,0 +1,10 @@
+{
+  "dataset": "zg_endpoints",
+  "endpoint": "equil",
+  "frame_id": "sc7/equil",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/sc7/equil",
+  "supercell": "sc7"
+}

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/nscf.in

@@ -0,0 +1,718 @@
+ &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 =  686
+  ntyp =    1
+  ecutwfc = 80.0
+  nbnd = 1384
+/
+&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}
+       -12.41564241      0.00000000     12.41564241
+         0.00000000     12.41564241     12.41564241
+       -12.41564241     12.41564241      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00000000      0.00000000      0.00000000
+  C     -23.94445322     13.30247401     13.30247401
+  C      -1.77366320      0.00000000      1.77366320
+  C     -13.30247401     13.30247401      2.66049480
+  C      -3.54732640      0.00000000      3.54732640
+  C     -15.07613721     13.30247401      4.43415800
+  C      -5.32098960      0.00000000      5.32098960
+  C     -16.84980041     13.30247401      6.20782121
+  C      -7.09465281      0.00000000      7.09465281
+  C     -18.62346361     13.30247401      7.98148441
+  C      -8.86831601      0.00000000      8.86831601
+  C     -20.39712682     13.30247401      9.75514761
+  C     -10.64197921      0.00000000     10.64197921
+  C     -22.17079002     13.30247401     11.52881081
+  C       0.00000000      1.77366320      1.77366320
+  C     -23.94445322     15.07613721     15.07613721
+  C      -1.77366320      1.77366320      3.54732640
+  C     -13.30247401     15.07613721      4.43415800
+  C      -3.54732640      1.77366320      5.32098960
+  C     -15.07613721     15.07613721      6.20782121
+  C      -5.32098960      1.77366320      7.09465281
+  C     -16.84980041     15.07613721      7.98148441
+  C      -7.09465281      1.77366320      8.86831601
+  C     -18.62346361     15.07613721      9.75514761
+  C      -8.86831601      1.77366320     10.64197921
+  C     -20.39712682     15.07613721     11.52881081
+  C     -10.64197921      1.77366320     12.41564241
+  C     -22.17079002     15.07613721     13.30247401
+  C       0.00000000      3.54732640      3.54732640
+  C     -23.94445322     16.84980041     16.84980041
+  C      -1.77366320      3.54732640      5.32098960
+  C     -13.30247401     16.84980041      6.20782121
+  C      -3.54732640      3.54732640      7.09465281
+  C     -15.07613721     16.84980041      7.98148441
+  C      -5.32098960      3.54732640      8.86831601
+  C     -16.84980041     16.84980041      9.75514761
+  C      -7.09465281      3.54732640     10.64197921
+  C     -18.62346361     16.84980041     11.52881081
+  C      -8.86831601      3.54732640     12.41564241
+  C     -20.39712682     16.84980041     13.30247401
+  C     -10.64197921      3.54732640     14.18930561
+  C     -22.17079002     16.84980041     15.07613721
+  C       0.00000000      5.32098960      5.32098960
+  C     -23.94445322     18.62346361     18.62346362
+  C      -1.77366320      5.32098960      7.09465281
+  C     -13.30247401     18.62346361      7.98148441
+  C      -3.54732640      5.32098960      8.86831601
+  C     -15.07613721     18.62346361      9.75514761
+  C      -5.32098960      5.32098960     10.64197921
+  C     -16.84980041     18.62346361     11.52881081
+  C      -7.09465281      5.32098960     12.41564241
+  C     -18.62346361     18.62346361     13.30247401
+  C      -8.86831601      5.32098960     14.18930561
+  C     -20.39712682     18.62346361     15.07613721
+  C     -10.64197921      5.32098960     15.96296881
+  C     -22.17079002     18.62346361     16.84980041
+  C       0.00000000      7.09465281      7.09465281
+  C     -23.94445322     20.39712682     20.39712682
+  C      -1.77366320      7.09465281      8.86831601
+  C     -13.30247401     20.39712682      9.75514761
+  C      -3.54732640      7.09465281     10.64197921
+  C     -15.07613721     20.39712682     11.52881081
+  C      -5.32098960      7.09465281     12.41564241
+  C     -16.84980041     20.39712682     13.30247401
+  C      -7.09465281      7.09465281     14.18930561
+  C     -18.62346361     20.39712682     15.07613721
+  C      -8.86831601      7.09465281     15.96296881
+  C     -20.39712682     20.39712682     16.84980041
+  C     -10.64197921      7.09465281     17.73663201
+  C     -22.17079002     20.39712682     18.62346361
+  C       0.00000000      8.86831601      8.86831601
+  C     -23.94445322     22.17079002     22.17079002
+  C      -1.77366320      8.86831601     10.64197921
+  C     -13.30247401     22.17079002     11.52881081
+  C      -3.54732640      8.86831601     12.41564241
+  C     -15.07613721     22.17079002     13.30247401
+  C      -5.32098960      8.86831601     14.18930561
+  C     -16.84980041     22.17079002     15.07613721
+  C      -7.09465281      8.86831601     15.96296881
+  C     -18.62346361     22.17079002     16.84980041
+  C      -8.86831601      8.86831601     17.73663201
+  C     -20.39712682     22.17079002     18.62346361
+  C     -10.64197921      8.86831601     19.51029522
+  C     -22.17079002     22.17079002     20.39712682
+  C       0.00000000     10.64197921     10.64197921
+  C     -23.94445322     23.94445322     23.94445322
+  C      -1.77366320     10.64197921     12.41564241
+  C     -13.30247401     23.94445322     13.30247401
+  C      -3.54732640     10.64197921     14.18930561
+  C     -15.07613721     23.94445322     15.07613721
+  C      -5.32098960     10.64197921     15.96296881
+  C     -16.84980041     23.94445322     16.84980041
+  C      -7.09465281     10.64197921     17.73663201
+  C     -18.62346361     23.94445322     18.62346361
+  C      -8.86831601     10.64197921     19.51029522
+  C     -20.39712682     23.94445322     20.39712682
+  C     -10.64197921     10.64197921     21.28395842
+  C     -22.17079002     23.94445322     22.17079002
+  C      -1.77366320      1.77366320      0.00000000
+  C     -13.30247401      2.66049480     13.30247401
+  C      -3.54732640      1.77366320      1.77366320
+  C      -2.66049480      2.66049480      2.66049480
+  C      -5.32098960      1.77366320      3.54732640
+  C      -4.43415800      2.66049480      4.43415800
+  C      -7.09465281      1.77366320      5.32098960
+  C      -6.20782121      2.66049480      6.20782121
+  C      -8.86831601      1.77366320      7.09465281
+  C      -7.98148441      2.66049480      7.98148441
+  C     -10.64197921      1.77366320      8.86831601
+  C      -9.75514761      2.66049480      9.75514761
+  C     -12.41564241      1.77366320     10.64197921
+  C     -11.52881081      2.66049480     11.52881081
+  C      -1.77366320      3.54732640      1.77366320
+  C     -13.30247401      4.43415800     15.07613721
+  C      -3.54732640      3.54732640      3.54732640
+  C      -2.66049480      4.43415800      4.43415800
+  C      -5.32098960      3.54732640      5.32098960
+  C      -4.43415800      4.43415800      6.20782121
+  C      -7.09465281      3.54732640      7.09465281
+  C      -6.20782121      4.43415800      7.98148441
+  C      -8.86831601      3.54732640      8.86831601
+  C      -7.98148441      4.43415800      9.75514761
+  C     -10.64197921      3.54732640     10.64197921
+  C      -9.75514761      4.43415800     11.52881081
+  C     -12.41564241      3.54732640     12.41564241
+  C     -11.52881081      4.43415800     13.30247401
+  C      -1.77366320      5.32098960      3.54732640
+  C     -13.30247401      6.20782121     16.84980041
+  C      -3.54732640      5.32098960      5.32098960
+  C      -2.66049480      6.20782121      6.20782121
+  C      -5.32098960      5.32098960      7.09465281
+  C      -4.43415800      6.20782121      7.98148441
+  C      -7.09465281      5.32098960      8.86831601
+  C      -6.20782121      6.20782121      9.75514761
+  C      -8.86831601      5.32098960     10.64197921
+  C      -7.98148441      6.20782121     11.52881081
+  C     -10.64197921      5.32098960     12.41564241
+  C      -9.75514761      6.20782121     13.30247401
+  C     -12.41564241      5.32098960     14.18930561
+  C     -11.52881081      6.20782121     15.07613721
+  C      -1.77366320      7.09465281      5.32098960
+  C     -13.30247401      7.98148441     18.62346362
+  C      -3.54732640      7.09465281      7.09465281
+  C      -2.66049480      7.98148441      7.98148441
+  C      -5.32098960      7.09465281      8.86831601
+  C      -4.43415800      7.98148441      9.75514761
+  C      -7.09465281      7.09465281     10.64197921
+  C      -6.20782121      7.98148441     11.52881081
+  C      -8.86831601      7.09465281     12.41564241
+  C      -7.98148441      7.98148441     13.30247401
+  C     -10.64197921      7.09465281     14.18930561
+  C      -9.75514761      7.98148441     15.07613721
+  C     -12.41564241      7.09465281     15.96296881
+  C     -11.52881081      7.98148441     16.84980041
+  C      -1.77366320      8.86831601      7.09465281
+  C     -13.30247401      9.75514761     20.39712682
+  C      -3.54732640      8.86831601      8.86831601
+  C      -2.66049480      9.75514761      9.75514761
+  C      -5.32098960      8.86831601     10.64197921
+  C      -4.43415800      9.75514761     11.52881081
+  C      -7.09465281      8.86831601     12.41564241
+  C      -6.20782121      9.75514761     13.30247401
+  C      -8.86831601      8.86831601     14.18930561
+  C      -7.98148441      9.75514761     15.07613721
+  C     -10.64197921      8.86831601     15.96296881
+  C      -9.75514761      9.75514761     16.84980041
+  C     -12.41564241      8.86831601     17.73663201
+  C     -11.52881081      9.75514761     18.62346361
+  C      -1.77366320     10.64197921      8.86831601
+  C     -13.30247401     11.52881081     22.17079002
+  C      -3.54732640     10.64197921     10.64197921
+  C      -2.66049480     11.52881081     11.52881081
+  C      -5.32098960     10.64197921     12.41564241
+  C      -4.43415800     11.52881081     13.30247401
+  C      -7.09465281     10.64197921     14.18930561
+  C      -6.20782121     11.52881081     15.07613721
+  C      -8.86831601     10.64197921     15.96296881
+  C      -7.98148441     11.52881081     16.84980041
+  C     -10.64197921     10.64197921     17.73663201
+  C      -9.75514761     11.52881081     18.62346361
+  C     -12.41564241     10.64197921     19.51029522
+  C     -11.52881081     11.52881081     20.39712682
+  C      -1.77366320     12.41564241     10.64197921
+  C     -13.30247401     13.30247401     23.94445322
+  C      -3.54732640     12.41564241     12.41564241
+  C      -2.66049480     13.30247401     13.30247401
+  C      -5.32098960     12.41564241     14.18930561
+  C      -4.43415800     13.30247401     15.07613721
+  C      -7.09465281     12.41564241     15.96296881
+  C      -6.20782121     13.30247401     16.84980041
+  C      -8.86831601     12.41564241     17.73663201
+  C      -7.98148441     13.30247401     18.62346361
+  C     -10.64197921     12.41564241     19.51029522
+  C      -9.75514761     13.30247401     20.39712682
+  C     -12.41564241     12.41564241     21.28395842
+  C     -11.52881081     13.30247401     22.17079002
+  C      -3.54732640      3.54732640      0.00000000
+  C     -15.07613721      4.43415800     13.30247401
+  C      -5.32098960      3.54732640      1.77366320
+  C      -4.43415800      4.43415800      2.66049480
+  C      -7.09465281      3.54732640      3.54732640
+  C      -6.20782121      4.43415800      4.43415800
+  C      -8.86831601      3.54732640      5.32098960
+  C      -7.98148441      4.43415800      6.20782121
+  C     -10.64197921      3.54732640      7.09465281
+  C      -9.75514761      4.43415800      7.98148441
+  C     -12.41564241      3.54732640      8.86831601
+  C     -11.52881081      4.43415800      9.75514761
+  C     -14.18930561      3.54732640     10.64197921
+  C     -13.30247401      4.43415800     11.52881081
+  C      -3.54732640      5.32098960      1.77366320
+  C     -15.07613721      6.20782121     15.07613721
+  C      -5.32098960      5.32098960      3.54732640
+  C      -4.43415800      6.20782121      4.43415800
+  C      -7.09465281      5.32098960      5.32098960
+  C      -6.20782121      6.20782121      6.20782121
+  C      -8.86831601      5.32098960      7.09465281
+  C      -7.98148441      6.20782121      7.98148441
+  C     -10.64197921      5.32098960      8.86831601
+  C      -9.75514761      6.20782121      9.75514761
+  C     -12.41564241      5.32098960     10.64197921
+  C     -11.52881081      6.20782121     11.52881081
+  C     -14.18930561      5.32098960     12.41564241
+  C     -13.30247401      6.20782121     13.30247401
+  C      -3.54732640      7.09465281      3.54732640
+  C     -15.07613721      7.98148441     16.84980041
+  C      -5.32098960      7.09465281      5.32098960
+  C      -4.43415800      7.98148441      6.20782121
+  C      -7.09465281      7.09465281      7.09465281
+  C      -6.20782121      7.98148441      7.98148441
+  C      -8.86831601      7.09465281      8.86831601
+  C      -7.98148441      7.98148441      9.75514761
+  C     -10.64197921      7.09465281     10.64197921
+  C      -9.75514761      7.98148441     11.52881081
+  C     -12.41564241      7.09465281     12.41564241
+  C     -11.52881081      7.98148441     13.30247401
+  C     -14.18930561      7.09465281     14.18930561
+  C     -13.30247401      7.98148441     15.07613721
+  C      -3.54732640      8.86831601      5.32098960
+  C     -15.07613721      9.75514761     18.62346362
+  C      -5.32098960      8.86831601      7.09465281
+  C      -4.43415800      9.75514761      7.98148441
+  C      -7.09465281      8.86831601      8.86831601
+  C      -6.20782121      9.75514761      9.75514761
+  C      -8.86831601      8.86831601     10.64197921
+  C      -7.98148441      9.75514761     11.52881081
+  C     -10.64197921      8.86831601     12.41564241
+  C      -9.75514761      9.75514761     13.30247401
+  C     -12.41564241      8.86831601     14.18930561
+  C     -11.52881081      9.75514761     15.07613721
+  C     -14.18930561      8.86831601     15.96296881
+  C     -13.30247401      9.75514761     16.84980041
+  C      -3.54732640     10.64197921      7.09465281
+  C     -15.07613721     11.52881081     20.39712682
+  C      -5.32098960     10.64197921      8.86831601
+  C      -4.43415800     11.52881081      9.75514761
+  C      -7.09465281     10.64197921     10.64197921
+  C      -6.20782121     11.52881081     11.52881081
+  C      -8.86831601     10.64197921     12.41564241
+  C      -7.98148441     11.52881081     13.30247401
+  C     -10.64197921     10.64197921     14.18930561
+  C      -9.75514761     11.52881081     15.07613721
+  C     -12.41564241     10.64197921     15.96296881
+  C     -11.52881081     11.52881081     16.84980041
+  C     -14.18930561     10.64197921     17.73663201
+  C     -13.30247401     11.52881081     18.62346361
+  C      -3.54732640     12.41564241      8.86831601
+  C     -15.07613721     13.30247401     22.17079002
+  C      -5.32098960     12.41564241     10.64197921
+  C      -4.43415800     13.30247401     11.52881081
+  C      -7.09465281     12.41564241     12.41564241
+  C      -6.20782121     13.30247401     13.30247401
+  C      -8.86831601     12.41564241     14.18930561
+  C      -7.98148441     13.30247401     15.07613721
+  C     -10.64197921     12.41564241     15.96296881
+  C      -9.75514761     13.30247401     16.84980041
+  C     -12.41564241     12.41564241     17.73663201
+  C     -11.52881081     13.30247401     18.62346361
+  C     -14.18930561     12.41564241     19.51029522
+  C     -13.30247401     13.30247401     20.39712682
+  C      -3.54732640     14.18930561     10.64197921
+  C     -15.07613721     15.07613721     23.94445322
+  C      -5.32098960     14.18930561     12.41564241
+  C      -4.43415800     15.07613721     13.30247401
+  C      -7.09465281     14.18930561     14.18930561
+  C      -6.20782121     15.07613721     15.07613721
+  C      -8.86831601     14.18930561     15.96296881
+  C      -7.98148441     15.07613721     16.84980041
+  C     -10.64197921     14.18930561     17.73663201
+  C      -9.75514761     15.07613721     18.62346361
+  C     -12.41564241     14.18930561     19.51029522
+  C     -11.52881081     15.07613721     20.39712682
+  C     -14.18930561     14.18930561     21.28395842
+  C     -13.30247401     15.07613721     22.17079002
+  C      -5.32098960      5.32098960      0.00000000
+  C     -16.84980041      6.20782121     13.30247401
+  C      -7.09465281      5.32098960      1.77366320
+  C      -6.20782121      6.20782121      2.66049480
+  C      -8.86831601      5.32098960      3.54732640
+  C      -7.98148441      6.20782121      4.43415800
+  C     -10.64197921      5.32098960      5.32098960
+  C      -9.75514761      6.20782121      6.20782121
+  C     -12.41564241      5.32098960      7.09465281
+  C     -11.52881081      6.20782121      7.98148441
+  C     -14.18930561      5.32098960      8.86831601
+  C     -13.30247401      6.20782121      9.75514761
+  C     -15.96296881      5.32098960     10.64197921
+  C     -15.07613721      6.20782121     11.52881081
+  C      -5.32098960      7.09465281      1.77366320
+  C     -16.84980041      7.98148441     15.07613721
+  C      -7.09465281      7.09465281      3.54732640
+  C      -6.20782121      7.98148441      4.43415800
+  C      -8.86831601      7.09465281      5.32098960
+  C      -7.98148441      7.98148441      6.20782121
+  C     -10.64197921      7.09465281      7.09465281
+  C      -9.75514761      7.98148441      7.98148441
+  C     -12.41564241      7.09465281      8.86831601
+  C     -11.52881081      7.98148441      9.75514761
+  C     -14.18930561      7.09465281     10.64197921
+  C     -13.30247401      7.98148441     11.52881081
+  C     -15.96296881      7.09465281     12.41564241
+  C     -15.07613721      7.98148441     13.30247401
+  C      -5.32098960      8.86831601      3.54732640
+  C     -16.84980041      9.75514761     16.84980041
+  C      -7.09465281      8.86831601      5.32098960
+  C      -6.20782121      9.75514761      6.20782121
+  C      -8.86831601      8.86831601      7.09465281
+  C      -7.98148441      9.75514761      7.98148441
+  C     -10.64197921      8.86831601      8.86831601
+  C      -9.75514761      9.75514761      9.75514761
+  C     -12.41564241      8.86831601     10.64197921
+  C     -11.52881081      9.75514761     11.52881081
+  C     -14.18930561      8.86831601     12.41564241
+  C     -13.30247401      9.75514761     13.30247401
+  C     -15.96296881      8.86831601     14.18930561
+  C     -15.07613721      9.75514761     15.07613721
+  C      -5.32098960     10.64197921      5.32098960
+  C     -16.84980041     11.52881081     18.62346362
+  C      -7.09465281     10.64197921      7.09465281
+  C      -6.20782121     11.52881081      7.98148441
+  C      -8.86831601     10.64197921      8.86831601
+  C      -7.98148441     11.52881081      9.75514761
+  C     -10.64197921     10.64197921     10.64197921
+  C      -9.75514761     11.52881081     11.52881081
+  C     -12.41564241     10.64197921     12.41564241
+  C     -11.52881081     11.52881081     13.30247401
+  C     -14.18930561     10.64197921     14.18930561
+  C     -13.30247401     11.52881081     15.07613721
+  C     -15.96296881     10.64197921     15.96296881
+  C     -15.07613721     11.52881081     16.84980041
+  C      -5.32098960     12.41564241      7.09465281
+  C     -16.84980041     13.30247401     20.39712682
+  C      -7.09465281     12.41564241      8.86831601
+  C      -6.20782121     13.30247401      9.75514761
+  C      -8.86831601     12.41564241     10.64197921
+  C      -7.98148441     13.30247401     11.52881081
+  C     -10.64197921     12.41564241     12.41564241
+  C      -9.75514761     13.30247401     13.30247401
+  C     -12.41564241     12.41564241     14.18930561
+  C     -11.52881081     13.30247401     15.07613721
+  C     -14.18930561     12.41564241     15.96296881
+  C     -13.30247401     13.30247401     16.84980041
+  C     -15.96296881     12.41564241     17.73663201
+  C     -15.07613721     13.30247401     18.62346361
+  C      -5.32098960     14.18930561      8.86831601
+  C     -16.84980041     15.07613721     22.17079002
+  C      -7.09465281     14.18930561     10.64197921
+  C      -6.20782121     15.07613721     11.52881081
+  C      -8.86831601     14.18930561     12.41564241
+  C      -7.98148441     15.07613721     13.30247401
+  C     -10.64197921     14.18930561     14.18930561
+  C      -9.75514761     15.07613721     15.07613721
+  C     -12.41564241     14.18930561     15.96296881
+  C     -11.52881081     15.07613721     16.84980041
+  C     -14.18930561     14.18930561     17.73663201
+  C     -13.30247401     15.07613721     18.62346361
+  C     -15.96296881     14.18930561     19.51029522
+  C     -15.07613721     15.07613721     20.39712682
+  C      -5.32098960     15.96296881     10.64197921
+  C     -16.84980041     16.84980041     23.94445322
+  C      -7.09465281     15.96296881     12.41564241
+  C      -6.20782121     16.84980041     13.30247401
+  C      -8.86831601     15.96296881     14.18930561
+  C      -7.98148441     16.84980041     15.07613721
+  C     -10.64197921     15.96296881     15.96296881
+  C      -9.75514761     16.84980041     16.84980041
+  C     -12.41564241     15.96296881     17.73663201
+  C     -11.52881081     16.84980041     18.62346361
+  C     -14.18930561     15.96296881     19.51029522
+  C     -13.30247401     16.84980041     20.39712682
+  C     -15.96296881     15.96296881     21.28395842
+  C     -15.07613721     16.84980041     22.17079002
+  C      -7.09465281      7.09465281      0.00000000
+  C     -18.62346362      7.98148441     13.30247401
+  C      -8.86831601      7.09465281      1.77366320
+  C      -7.98148441      7.98148441      2.66049480
+  C     -10.64197921      7.09465281      3.54732640
+  C      -9.75514761      7.98148441      4.43415800
+  C     -12.41564241      7.09465281      5.32098960
+  C     -11.52881081      7.98148441      6.20782121
+  C     -14.18930561      7.09465281      7.09465281
+  C     -13.30247401      7.98148441      7.98148441
+  C     -15.96296881      7.09465281      8.86831601
+  C     -15.07613721      7.98148441      9.75514761
+  C     -17.73663201      7.09465281     10.64197921
+  C     -16.84980041      7.98148441     11.52881081
+  C      -7.09465281      8.86831601      1.77366320
+  C     -18.62346362      9.75514761     15.07613721
+  C      -8.86831601      8.86831601      3.54732640
+  C      -7.98148441      9.75514761      4.43415800
+  C     -10.64197921      8.86831601      5.32098960
+  C      -9.75514761      9.75514761      6.20782121
+  C     -12.41564241      8.86831601      7.09465281
+  C     -11.52881081      9.75514761      7.98148441
+  C     -14.18930561      8.86831601      8.86831601
+  C     -13.30247401      9.75514761      9.75514761
+  C     -15.96296881      8.86831601     10.64197921
+  C     -15.07613721      9.75514761     11.52881081
+  C     -17.73663201      8.86831601     12.41564241
+  C     -16.84980041      9.75514761     13.30247401
+  C      -7.09465281     10.64197921      3.54732640
+  C     -18.62346362     11.52881081     16.84980041
+  C      -8.86831601     10.64197921      5.32098960
+  C      -7.98148441     11.52881081      6.20782121
+  C     -10.64197921     10.64197921      7.09465281
+  C      -9.75514761     11.52881081      7.98148441
+  C     -12.41564241     10.64197921      8.86831601
+  C     -11.52881081     11.52881081      9.75514761
+  C     -14.18930561     10.64197921     10.64197921
+  C     -13.30247401     11.52881081     11.52881081
+  C     -15.96296881     10.64197921     12.41564241
+  C     -15.07613721     11.52881081     13.30247401
+  C     -17.73663201     10.64197921     14.18930561
+  C     -16.84980041     11.52881081     15.07613721
+  C      -7.09465281     12.41564241      5.32098960
+  C     -18.62346362     13.30247401     18.62346362
+  C      -8.86831601     12.41564241      7.09465281
+  C      -7.98148441     13.30247401      7.98148441
+  C     -10.64197921     12.41564241      8.86831601
+  C      -9.75514761     13.30247401      9.75514761
+  C     -12.41564241     12.41564241     10.64197921
+  C     -11.52881081     13.30247401     11.52881081
+  C     -14.18930561     12.41564241     12.41564241
+  C     -13.30247401     13.30247401     13.30247401
+  C     -15.96296881     12.41564241     14.18930561
+  C     -15.07613721     13.30247401     15.07613721
+  C     -17.73663201     12.41564241     15.96296881
+  C     -16.84980041     13.30247401     16.84980041
+  C      -7.09465281     14.18930561      7.09465281
+  C     -18.62346362     15.07613721     20.39712682
+  C      -8.86831601     14.18930561      8.86831601
+  C      -7.98148441     15.07613721      9.75514761
+  C     -10.64197921     14.18930561     10.64197921
+  C      -9.75514761     15.07613721     11.52881081
+  C     -12.41564241     14.18930561     12.41564241
+  C     -11.52881081     15.07613721     13.30247401
+  C     -14.18930561     14.18930561     14.18930561
+  C     -13.30247401     15.07613721     15.07613721
+  C     -15.96296881     14.18930561     15.96296881
+  C     -15.07613721     15.07613721     16.84980041
+  C     -17.73663201     14.18930561     17.73663201
+  C     -16.84980041     15.07613721     18.62346361
+  C      -7.09465281     15.96296881      8.86831601
+  C     -18.62346362     16.84980041     22.17079002
+  C      -8.86831601     15.96296881     10.64197921
+  C      -7.98148441     16.84980041     11.52881081
+  C     -10.64197921     15.96296881     12.41564241
+  C      -9.75514761     16.84980041     13.30247401
+  C     -12.41564241     15.96296881     14.18930561
+  C     -11.52881081     16.84980041     15.07613721
+  C     -14.18930561     15.96296881     15.96296881
+  C     -13.30247401     16.84980041     16.84980041
+  C     -15.96296881     15.96296881     17.73663201
+  C     -15.07613721     16.84980041     18.62346361
+  C     -17.73663201     15.96296881     19.51029522
+  C     -16.84980041     16.84980041     20.39712682
+  C      -7.09465281     17.73663201     10.64197921
+  C     -18.62346362     18.62346361     23.94445322
+  C      -8.86831601     17.73663201     12.41564241
+  C      -7.98148441     18.62346361     13.30247401
+  C     -10.64197921     17.73663201     14.18930561
+  C      -9.75514761     18.62346361     15.07613721
+  C     -12.41564241     17.73663201     15.96296881
+  C     -11.52881081     18.62346361     16.84980041
+  C     -14.18930561     17.73663201     17.73663201
+  C     -13.30247401     18.62346361     18.62346361
+  C     -15.96296881     17.73663201     19.51029522
+  C     -15.07613721     18.62346361     20.39712682
+  C     -17.73663201     17.73663201     21.28395842
+  C     -16.84980041     18.62346361     22.17079002
+  C      -8.86831601      8.86831601      0.00000000
+  C     -20.39712682      9.75514761     13.30247401
+  C     -10.64197921      8.86831601      1.77366320
+  C      -9.75514761      9.75514761      2.66049480
+  C     -12.41564241      8.86831601      3.54732640
+  C     -11.52881081      9.75514761      4.43415800
+  C     -14.18930561      8.86831601      5.32098960
+  C     -13.30247401      9.75514761      6.20782121
+  C     -15.96296881      8.86831601      7.09465281
+  C     -15.07613721      9.75514761      7.98148441
+  C     -17.73663201      8.86831601      8.86831601
+  C     -16.84980041      9.75514761      9.75514761
+  C     -19.51029522      8.86831601     10.64197921
+  C     -18.62346362      9.75514761     11.52881081
+  C      -8.86831601     10.64197921      1.77366320
+  C     -20.39712682     11.52881081     15.07613721
+  C     -10.64197921     10.64197921      3.54732640
+  C      -9.75514761     11.52881081      4.43415800
+  C     -12.41564241     10.64197921      5.32098960
+  C     -11.52881081     11.52881081      6.20782121
+  C     -14.18930561     10.64197921      7.09465281
+  C     -13.30247401     11.52881081      7.98148441
+  C     -15.96296881     10.64197921      8.86831601
+  C     -15.07613721     11.52881081      9.75514761
+  C     -17.73663201     10.64197921     10.64197921
+  C     -16.84980041     11.52881081     11.52881081
+  C     -19.51029522     10.64197921     12.41564241
+  C     -18.62346362     11.52881081     13.30247401
+  C      -8.86831601     12.41564241      3.54732640
+  C     -20.39712682     13.30247401     16.84980041
+  C     -10.64197921     12.41564241      5.32098960
+  C      -9.75514761     13.30247401      6.20782121
+  C     -12.41564241     12.41564241      7.09465281
+  C     -11.52881081     13.30247401      7.98148441
+  C     -14.18930561     12.41564241      8.86831601
+  C     -13.30247401     13.30247401      9.75514761
+  C     -15.96296881     12.41564241     10.64197921
+  C     -15.07613721     13.30247401     11.52881081
+  C     -17.73663201     12.41564241     12.41564241
+  C     -16.84980041     13.30247401     13.30247401
+  C     -19.51029522     12.41564241     14.18930561
+  C     -18.62346362     13.30247401     15.07613721
+  C      -8.86831601     14.18930561      5.32098960
+  C     -20.39712682     15.07613721     18.62346362
+  C     -10.64197921     14.18930561      7.09465281
+  C      -9.75514761     15.07613721      7.98148441
+  C     -12.41564241     14.18930561      8.86831601
+  C     -11.52881081     15.07613721      9.75514761
+  C     -14.18930561     14.18930561     10.64197921
+  C     -13.30247401     15.07613721     11.52881081
+  C     -15.96296881     14.18930561     12.41564241
+  C     -15.07613721     15.07613721     13.30247401
+  C     -17.73663201     14.18930561     14.18930561
+  C     -16.84980041     15.07613721     15.07613721
+  C     -19.51029522     14.18930561     15.96296881
+  C     -18.62346362     15.07613721     16.84980041
+  C      -8.86831601     15.96296881      7.09465281
+  C     -20.39712682     16.84980041     20.39712682
+  C     -10.64197921     15.96296881      8.86831601
+  C      -9.75514761     16.84980041      9.75514761
+  C     -12.41564241     15.96296881     10.64197921
+  C     -11.52881081     16.84980041     11.52881081
+  C     -14.18930561     15.96296881     12.41564241
+  C     -13.30247401     16.84980041     13.30247401
+  C     -15.96296881     15.96296881     14.18930561
+  C     -15.07613721     16.84980041     15.07613721
+  C     -17.73663201     15.96296881     15.96296881
+  C     -16.84980041     16.84980041     16.84980041
+  C     -19.51029522     15.96296881     17.73663201
+  C     -18.62346362     16.84980041     18.62346361
+  C      -8.86831601     17.73663201      8.86831601
+  C     -20.39712682     18.62346362     22.17079002
+  C     -10.64197921     17.73663201     10.64197921
+  C      -9.75514761     18.62346362     11.52881081
+  C     -12.41564241     17.73663201     12.41564241
+  C     -11.52881081     18.62346362     13.30247401
+  C     -14.18930561     17.73663201     14.18930561
+  C     -13.30247401     18.62346362     15.07613721
+  C     -15.96296881     17.73663201     15.96296881
+  C     -15.07613721     18.62346362     16.84980041
+  C     -17.73663201     17.73663201     17.73663201
+  C     -16.84980041     18.62346362     18.62346361
+  C     -19.51029522     17.73663201     19.51029522
+  C     -18.62346362     18.62346362     20.39712682
+  C      -8.86831601     19.51029522     10.64197921
+  C     -20.39712682     20.39712682     23.94445322
+  C     -10.64197921     19.51029522     12.41564241
+  C      -9.75514761     20.39712682     13.30247401
+  C     -12.41564241     19.51029522     14.18930561
+  C     -11.52881081     20.39712682     15.07613721
+  C     -14.18930561     19.51029522     15.96296881
+  C     -13.30247401     20.39712682     16.84980041
+  C     -15.96296881     19.51029522     17.73663201
+  C     -15.07613721     20.39712682     18.62346361
+  C     -17.73663201     19.51029522     19.51029522
+  C     -16.84980041     20.39712682     20.39712682
+  C     -19.51029522     19.51029522     21.28395842
+  C     -18.62346362     20.39712682     22.17079002
+  C     -10.64197921     10.64197921      0.00000000
+  C     -22.17079002     11.52881081     13.30247401
+  C     -12.41564241     10.64197921      1.77366320
+  C     -11.52881081     11.52881081      2.66049480
+  C     -14.18930561     10.64197921      3.54732640
+  C     -13.30247401     11.52881081      4.43415800
+  C     -15.96296881     10.64197921      5.32098960
+  C     -15.07613721     11.52881081      6.20782121
+  C     -17.73663201     10.64197921      7.09465281
+  C     -16.84980041     11.52881081      7.98148441
+  C     -19.51029522     10.64197921      8.86831601
+  C     -18.62346361     11.52881081      9.75514761
+  C     -21.28395842     10.64197921     10.64197921
+  C     -20.39712682     11.52881081     11.52881081
+  C     -10.64197921     12.41564241      1.77366320
+  C     -22.17079002     13.30247401     15.07613721
+  C     -12.41564241     12.41564241      3.54732640
+  C     -11.52881081     13.30247401      4.43415800
+  C     -14.18930561     12.41564241      5.32098960
+  C     -13.30247401     13.30247401      6.20782121
+  C     -15.96296881     12.41564241      7.09465281
+  C     -15.07613721     13.30247401      7.98148441
+  C     -17.73663201     12.41564241      8.86831601
+  C     -16.84980041     13.30247401      9.75514761
+  C     -19.51029522     12.41564241     10.64197921
+  C     -18.62346361     13.30247401     11.52881081
+  C     -21.28395842     12.41564241     12.41564241
+  C     -20.39712682     13.30247401     13.30247401
+  C     -10.64197921     14.18930561      3.54732640
+  C     -22.17079002     15.07613721     16.84980041
+  C     -12.41564241     14.18930561      5.32098960
+  C     -11.52881081     15.07613721      6.20782121
+  C     -14.18930561     14.18930561      7.09465281
+  C     -13.30247401     15.07613721      7.98148441
+  C     -15.96296881     14.18930561      8.86831601
+  C     -15.07613721     15.07613721      9.75514761
+  C     -17.73663201     14.18930561     10.64197921
+  C     -16.84980041     15.07613721     11.52881081
+  C     -19.51029522     14.18930561     12.41564241
+  C     -18.62346361     15.07613721     13.30247401
+  C     -21.28395842     14.18930561     14.18930561
+  C     -20.39712682     15.07613721     15.07613721
+  C     -10.64197921     15.96296881      5.32098960
+  C     -22.17079002     16.84980041     18.62346362
+  C     -12.41564241     15.96296881      7.09465281
+  C     -11.52881081     16.84980041      7.98148441
+  C     -14.18930561     15.96296881      8.86831601
+  C     -13.30247401     16.84980041      9.75514761
+  C     -15.96296881     15.96296881     10.64197921
+  C     -15.07613721     16.84980041     11.52881081
+  C     -17.73663201     15.96296881     12.41564241
+  C     -16.84980041     16.84980041     13.30247401
+  C     -19.51029522     15.96296881     14.18930561
+  C     -18.62346361     16.84980041     15.07613721
+  C     -21.28395842     15.96296881     15.96296881
+  C     -20.39712682     16.84980041     16.84980041
+  C     -10.64197921     17.73663201      7.09465281
+  C     -22.17079002     18.62346361     20.39712682
+  C     -12.41564241     17.73663201      8.86831601
+  C     -11.52881081     18.62346361      9.75514761
+  C     -14.18930561     17.73663201     10.64197921
+  C     -13.30247401     18.62346361     11.52881081
+  C     -15.96296881     17.73663201     12.41564241
+  C     -15.07613721     18.62346361     13.30247401
+  C     -17.73663201     17.73663201     14.18930561
+  C     -16.84980041     18.62346361     15.07613721
+  C     -19.51029522     17.73663201     15.96296881
+  C     -18.62346361     18.62346361     16.84980041
+  C     -21.28395842     17.73663201     17.73663201
+  C     -20.39712682     18.62346361     18.62346361
+  C     -10.64197921     19.51029522      8.86831601
+  C     -22.17079002     20.39712682     22.17079002
+  C     -12.41564241     19.51029522     10.64197921
+  C     -11.52881081     20.39712682     11.52881081
+  C     -14.18930561     19.51029522     12.41564241
+  C     -13.30247401     20.39712682     13.30247401
+  C     -15.96296881     19.51029522     14.18930561
+  C     -15.07613721     20.39712682     15.07613721
+  C     -17.73663201     19.51029522     15.96296881
+  C     -16.84980041     20.39712682     16.84980041
+  C     -19.51029522     19.51029522     17.73663201
+  C     -18.62346361     20.39712682     18.62346361
+  C     -21.28395842     19.51029522     19.51029522
+  C     -20.39712682     20.39712682     20.39712682
+  C     -10.64197921     21.28395842     10.64197921
+  C     -22.17079002     22.17079002     23.94445322
+  C     -12.41564241     21.28395842     12.41564241
+  C     -11.52881081     22.17079002     13.30247401
+  C     -14.18930561     21.28395842     14.18930561
+  C     -13.30247401     22.17079002     15.07613721
+  C     -15.96296881     21.28395842     15.96296881
+  C     -15.07613721     22.17079002     16.84980041
+  C     -17.73663201     21.28395842     17.73663201
+  C     -16.84980041     22.17079002     18.62346361
+  C     -19.51029522     21.28395842     19.51029522
+  C     -18.62346361     22.17079002     20.39712682
+  C     -21.28395842     21.28395842     21.28395842
+  C     -20.39712682     22.17079002     22.17079002
+

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'equil-diam'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_endpoints/sc7/equil/scf.in

@@ -0,0 +1,715 @@
+ &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 =  686
+  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
+   1   1   1   0   0   0
+CELL_PARAMETERS {angstrom}
+       -12.41564241      0.00000000     12.41564241
+         0.00000000     12.41564241     12.41564241
+       -12.41564241     12.41564241      0.00000000
+ATOMIC_POSITIONS {angstrom}
+  C       0.00000000      0.00000000      0.00000000
+  C     -23.94445322     13.30247401     13.30247401
+  C      -1.77366320      0.00000000      1.77366320
+  C     -13.30247401     13.30247401      2.66049480
+  C      -3.54732640      0.00000000      3.54732640
+  C     -15.07613721     13.30247401      4.43415800
+  C      -5.32098960      0.00000000      5.32098960
+  C     -16.84980041     13.30247401      6.20782121
+  C      -7.09465281      0.00000000      7.09465281
+  C     -18.62346361     13.30247401      7.98148441
+  C      -8.86831601      0.00000000      8.86831601
+  C     -20.39712682     13.30247401      9.75514761
+  C     -10.64197921      0.00000000     10.64197921
+  C     -22.17079002     13.30247401     11.52881081
+  C       0.00000000      1.77366320      1.77366320
+  C     -23.94445322     15.07613721     15.07613721
+  C      -1.77366320      1.77366320      3.54732640
+  C     -13.30247401     15.07613721      4.43415800
+  C      -3.54732640      1.77366320      5.32098960
+  C     -15.07613721     15.07613721      6.20782121
+  C      -5.32098960      1.77366320      7.09465281
+  C     -16.84980041     15.07613721      7.98148441
+  C      -7.09465281      1.77366320      8.86831601
+  C     -18.62346361     15.07613721      9.75514761
+  C      -8.86831601      1.77366320     10.64197921
+  C     -20.39712682     15.07613721     11.52881081
+  C     -10.64197921      1.77366320     12.41564241
+  C     -22.17079002     15.07613721     13.30247401
+  C       0.00000000      3.54732640      3.54732640
+  C     -23.94445322     16.84980041     16.84980041
+  C      -1.77366320      3.54732640      5.32098960
+  C     -13.30247401     16.84980041      6.20782121
+  C      -3.54732640      3.54732640      7.09465281
+  C     -15.07613721     16.84980041      7.98148441
+  C      -5.32098960      3.54732640      8.86831601
+  C     -16.84980041     16.84980041      9.75514761
+  C      -7.09465281      3.54732640     10.64197921
+  C     -18.62346361     16.84980041     11.52881081
+  C      -8.86831601      3.54732640     12.41564241
+  C     -20.39712682     16.84980041     13.30247401
+  C     -10.64197921      3.54732640     14.18930561
+  C     -22.17079002     16.84980041     15.07613721
+  C       0.00000000      5.32098960      5.32098960
+  C     -23.94445322     18.62346361     18.62346362
+  C      -1.77366320      5.32098960      7.09465281
+  C     -13.30247401     18.62346361      7.98148441
+  C      -3.54732640      5.32098960      8.86831601
+  C     -15.07613721     18.62346361      9.75514761
+  C      -5.32098960      5.32098960     10.64197921
+  C     -16.84980041     18.62346361     11.52881081
+  C      -7.09465281      5.32098960     12.41564241
+  C     -18.62346361     18.62346361     13.30247401
+  C      -8.86831601      5.32098960     14.18930561
+  C     -20.39712682     18.62346361     15.07613721
+  C     -10.64197921      5.32098960     15.96296881
+  C     -22.17079002     18.62346361     16.84980041
+  C       0.00000000      7.09465281      7.09465281
+  C     -23.94445322     20.39712682     20.39712682
+  C      -1.77366320      7.09465281      8.86831601
+  C     -13.30247401     20.39712682      9.75514761
+  C      -3.54732640      7.09465281     10.64197921
+  C     -15.07613721     20.39712682     11.52881081
+  C      -5.32098960      7.09465281     12.41564241
+  C     -16.84980041     20.39712682     13.30247401
+  C      -7.09465281      7.09465281     14.18930561
+  C     -18.62346361     20.39712682     15.07613721
+  C      -8.86831601      7.09465281     15.96296881
+  C     -20.39712682     20.39712682     16.84980041
+  C     -10.64197921      7.09465281     17.73663201
+  C     -22.17079002     20.39712682     18.62346361
+  C       0.00000000      8.86831601      8.86831601
+  C     -23.94445322     22.17079002     22.17079002
+  C      -1.77366320      8.86831601     10.64197921
+  C     -13.30247401     22.17079002     11.52881081
+  C      -3.54732640      8.86831601     12.41564241
+  C     -15.07613721     22.17079002     13.30247401
+  C      -5.32098960      8.86831601     14.18930561
+  C     -16.84980041     22.17079002     15.07613721
+  C      -7.09465281      8.86831601     15.96296881
+  C     -18.62346361     22.17079002     16.84980041
+  C      -8.86831601      8.86831601     17.73663201
+  C     -20.39712682     22.17079002     18.62346361
+  C     -10.64197921      8.86831601     19.51029522
+  C     -22.17079002     22.17079002     20.39712682
+  C       0.00000000     10.64197921     10.64197921
+  C     -23.94445322     23.94445322     23.94445322
+  C      -1.77366320     10.64197921     12.41564241
+  C     -13.30247401     23.94445322     13.30247401
+  C      -3.54732640     10.64197921     14.18930561
+  C     -15.07613721     23.94445322     15.07613721
+  C      -5.32098960     10.64197921     15.96296881
+  C     -16.84980041     23.94445322     16.84980041
+  C      -7.09465281     10.64197921     17.73663201
+  C     -18.62346361     23.94445322     18.62346361
+  C      -8.86831601     10.64197921     19.51029522
+  C     -20.39712682     23.94445322     20.39712682
+  C     -10.64197921     10.64197921     21.28395842
+  C     -22.17079002     23.94445322     22.17079002
+  C      -1.77366320      1.77366320      0.00000000
+  C     -13.30247401      2.66049480     13.30247401
+  C      -3.54732640      1.77366320      1.77366320
+  C      -2.66049480      2.66049480      2.66049480
+  C      -5.32098960      1.77366320      3.54732640
+  C      -4.43415800      2.66049480      4.43415800
+  C      -7.09465281      1.77366320      5.32098960
+  C      -6.20782121      2.66049480      6.20782121
+  C      -8.86831601      1.77366320      7.09465281
+  C      -7.98148441      2.66049480      7.98148441
+  C     -10.64197921      1.77366320      8.86831601
+  C      -9.75514761      2.66049480      9.75514761
+  C     -12.41564241      1.77366320     10.64197921
+  C     -11.52881081      2.66049480     11.52881081
+  C      -1.77366320      3.54732640      1.77366320
+  C     -13.30247401      4.43415800     15.07613721
+  C      -3.54732640      3.54732640      3.54732640
+  C      -2.66049480      4.43415800      4.43415800
+  C      -5.32098960      3.54732640      5.32098960
+  C      -4.43415800      4.43415800      6.20782121
+  C      -7.09465281      3.54732640      7.09465281
+  C      -6.20782121      4.43415800      7.98148441
+  C      -8.86831601      3.54732640      8.86831601
+  C      -7.98148441      4.43415800      9.75514761
+  C     -10.64197921      3.54732640     10.64197921
+  C      -9.75514761      4.43415800     11.52881081
+  C     -12.41564241      3.54732640     12.41564241
+  C     -11.52881081      4.43415800     13.30247401
+  C      -1.77366320      5.32098960      3.54732640
+  C     -13.30247401      6.20782121     16.84980041
+  C      -3.54732640      5.32098960      5.32098960
+  C      -2.66049480      6.20782121      6.20782121
+  C      -5.32098960      5.32098960      7.09465281
+  C      -4.43415800      6.20782121      7.98148441
+  C      -7.09465281      5.32098960      8.86831601
+  C      -6.20782121      6.20782121      9.75514761
+  C      -8.86831601      5.32098960     10.64197921
+  C      -7.98148441      6.20782121     11.52881081
+  C     -10.64197921      5.32098960     12.41564241
+  C      -9.75514761      6.20782121     13.30247401
+  C     -12.41564241      5.32098960     14.18930561
+  C     -11.52881081      6.20782121     15.07613721
+  C      -1.77366320      7.09465281      5.32098960
+  C     -13.30247401      7.98148441     18.62346362
+  C      -3.54732640      7.09465281      7.09465281
+  C      -2.66049480      7.98148441      7.98148441
+  C      -5.32098960      7.09465281      8.86831601
+  C      -4.43415800      7.98148441      9.75514761
+  C      -7.09465281      7.09465281     10.64197921
+  C      -6.20782121      7.98148441     11.52881081
+  C      -8.86831601      7.09465281     12.41564241
+  C      -7.98148441      7.98148441     13.30247401
+  C     -10.64197921      7.09465281     14.18930561
+  C      -9.75514761      7.98148441     15.07613721
+  C     -12.41564241      7.09465281     15.96296881
+  C     -11.52881081      7.98148441     16.84980041
+  C      -1.77366320      8.86831601      7.09465281
+  C     -13.30247401      9.75514761     20.39712682
+  C      -3.54732640      8.86831601      8.86831601
+  C      -2.66049480      9.75514761      9.75514761
+  C      -5.32098960      8.86831601     10.64197921
+  C      -4.43415800      9.75514761     11.52881081
+  C      -7.09465281      8.86831601     12.41564241
+  C      -6.20782121      9.75514761     13.30247401
+  C      -8.86831601      8.86831601     14.18930561
+  C      -7.98148441      9.75514761     15.07613721
+  C     -10.64197921      8.86831601     15.96296881
+  C      -9.75514761      9.75514761     16.84980041
+  C     -12.41564241      8.86831601     17.73663201
+  C     -11.52881081      9.75514761     18.62346361
+  C      -1.77366320     10.64197921      8.86831601
+  C     -13.30247401     11.52881081     22.17079002
+  C      -3.54732640     10.64197921     10.64197921
+  C      -2.66049480     11.52881081     11.52881081
+  C      -5.32098960     10.64197921     12.41564241
+  C      -4.43415800     11.52881081     13.30247401
+  C      -7.09465281     10.64197921     14.18930561
+  C      -6.20782121     11.52881081     15.07613721
+  C      -8.86831601     10.64197921     15.96296881
+  C      -7.98148441     11.52881081     16.84980041
+  C     -10.64197921     10.64197921     17.73663201
+  C      -9.75514761     11.52881081     18.62346361
+  C     -12.41564241     10.64197921     19.51029522
+  C     -11.52881081     11.52881081     20.39712682
+  C      -1.77366320     12.41564241     10.64197921
+  C     -13.30247401     13.30247401     23.94445322
+  C      -3.54732640     12.41564241     12.41564241
+  C      -2.66049480     13.30247401     13.30247401
+  C      -5.32098960     12.41564241     14.18930561
+  C      -4.43415800     13.30247401     15.07613721
+  C      -7.09465281     12.41564241     15.96296881
+  C      -6.20782121     13.30247401     16.84980041
+  C      -8.86831601     12.41564241     17.73663201
+  C      -7.98148441     13.30247401     18.62346361
+  C     -10.64197921     12.41564241     19.51029522
+  C      -9.75514761     13.30247401     20.39712682
+  C     -12.41564241     12.41564241     21.28395842
+  C     -11.52881081     13.30247401     22.17079002
+  C      -3.54732640      3.54732640      0.00000000
+  C     -15.07613721      4.43415800     13.30247401
+  C      -5.32098960      3.54732640      1.77366320
+  C      -4.43415800      4.43415800      2.66049480
+  C      -7.09465281      3.54732640      3.54732640
+  C      -6.20782121      4.43415800      4.43415800
+  C      -8.86831601      3.54732640      5.32098960
+  C      -7.98148441      4.43415800      6.20782121
+  C     -10.64197921      3.54732640      7.09465281
+  C      -9.75514761      4.43415800      7.98148441
+  C     -12.41564241      3.54732640      8.86831601
+  C     -11.52881081      4.43415800      9.75514761
+  C     -14.18930561      3.54732640     10.64197921
+  C     -13.30247401      4.43415800     11.52881081
+  C      -3.54732640      5.32098960      1.77366320
+  C     -15.07613721      6.20782121     15.07613721
+  C      -5.32098960      5.32098960      3.54732640
+  C      -4.43415800      6.20782121      4.43415800
+  C      -7.09465281      5.32098960      5.32098960
+  C      -6.20782121      6.20782121      6.20782121
+  C      -8.86831601      5.32098960      7.09465281
+  C      -7.98148441      6.20782121      7.98148441
+  C     -10.64197921      5.32098960      8.86831601
+  C      -9.75514761      6.20782121      9.75514761
+  C     -12.41564241      5.32098960     10.64197921
+  C     -11.52881081      6.20782121     11.52881081
+  C     -14.18930561      5.32098960     12.41564241
+  C     -13.30247401      6.20782121     13.30247401
+  C      -3.54732640      7.09465281      3.54732640
+  C     -15.07613721      7.98148441     16.84980041
+  C      -5.32098960      7.09465281      5.32098960
+  C      -4.43415800      7.98148441      6.20782121
+  C      -7.09465281      7.09465281      7.09465281
+  C      -6.20782121      7.98148441      7.98148441
+  C      -8.86831601      7.09465281      8.86831601
+  C      -7.98148441      7.98148441      9.75514761
+  C     -10.64197921      7.09465281     10.64197921
+  C      -9.75514761      7.98148441     11.52881081
+  C     -12.41564241      7.09465281     12.41564241
+  C     -11.52881081      7.98148441     13.30247401
+  C     -14.18930561      7.09465281     14.18930561
+  C     -13.30247401      7.98148441     15.07613721
+  C      -3.54732640      8.86831601      5.32098960
+  C     -15.07613721      9.75514761     18.62346362
+  C      -5.32098960      8.86831601      7.09465281
+  C      -4.43415800      9.75514761      7.98148441
+  C      -7.09465281      8.86831601      8.86831601
+  C      -6.20782121      9.75514761      9.75514761
+  C      -8.86831601      8.86831601     10.64197921
+  C      -7.98148441      9.75514761     11.52881081
+  C     -10.64197921      8.86831601     12.41564241
+  C      -9.75514761      9.75514761     13.30247401
+  C     -12.41564241      8.86831601     14.18930561
+  C     -11.52881081      9.75514761     15.07613721
+  C     -14.18930561      8.86831601     15.96296881
+  C     -13.30247401      9.75514761     16.84980041
+  C      -3.54732640     10.64197921      7.09465281
+  C     -15.07613721     11.52881081     20.39712682
+  C      -5.32098960     10.64197921      8.86831601
+  C      -4.43415800     11.52881081      9.75514761
+  C      -7.09465281     10.64197921     10.64197921
+  C      -6.20782121     11.52881081     11.52881081
+  C      -8.86831601     10.64197921     12.41564241
+  C      -7.98148441     11.52881081     13.30247401
+  C     -10.64197921     10.64197921     14.18930561
+  C      -9.75514761     11.52881081     15.07613721
+  C     -12.41564241     10.64197921     15.96296881
+  C     -11.52881081     11.52881081     16.84980041
+  C     -14.18930561     10.64197921     17.73663201
+  C     -13.30247401     11.52881081     18.62346361
+  C      -3.54732640     12.41564241      8.86831601
+  C     -15.07613721     13.30247401     22.17079002
+  C      -5.32098960     12.41564241     10.64197921
+  C      -4.43415800     13.30247401     11.52881081
+  C      -7.09465281     12.41564241     12.41564241
+  C      -6.20782121     13.30247401     13.30247401
+  C      -8.86831601     12.41564241     14.18930561
+  C      -7.98148441     13.30247401     15.07613721
+  C     -10.64197921     12.41564241     15.96296881
+  C      -9.75514761     13.30247401     16.84980041
+  C     -12.41564241     12.41564241     17.73663201
+  C     -11.52881081     13.30247401     18.62346361
+  C     -14.18930561     12.41564241     19.51029522
+  C     -13.30247401     13.30247401     20.39712682
+  C      -3.54732640     14.18930561     10.64197921
+  C     -15.07613721     15.07613721     23.94445322
+  C      -5.32098960     14.18930561     12.41564241
+  C      -4.43415800     15.07613721     13.30247401
+  C      -7.09465281     14.18930561     14.18930561
+  C      -6.20782121     15.07613721     15.07613721
+  C      -8.86831601     14.18930561     15.96296881
+  C      -7.98148441     15.07613721     16.84980041
+  C     -10.64197921     14.18930561     17.73663201
+  C      -9.75514761     15.07613721     18.62346361
+  C     -12.41564241     14.18930561     19.51029522
+  C     -11.52881081     15.07613721     20.39712682
+  C     -14.18930561     14.18930561     21.28395842
+  C     -13.30247401     15.07613721     22.17079002
+  C      -5.32098960      5.32098960      0.00000000
+  C     -16.84980041      6.20782121     13.30247401
+  C      -7.09465281      5.32098960      1.77366320
+  C      -6.20782121      6.20782121      2.66049480
+  C      -8.86831601      5.32098960      3.54732640
+  C      -7.98148441      6.20782121      4.43415800
+  C     -10.64197921      5.32098960      5.32098960
+  C      -9.75514761      6.20782121      6.20782121
+  C     -12.41564241      5.32098960      7.09465281
+  C     -11.52881081      6.20782121      7.98148441
+  C     -14.18930561      5.32098960      8.86831601
+  C     -13.30247401      6.20782121      9.75514761
+  C     -15.96296881      5.32098960     10.64197921
+  C     -15.07613721      6.20782121     11.52881081
+  C      -5.32098960      7.09465281      1.77366320
+  C     -16.84980041      7.98148441     15.07613721
+  C      -7.09465281      7.09465281      3.54732640
+  C      -6.20782121      7.98148441      4.43415800
+  C      -8.86831601      7.09465281      5.32098960
+  C      -7.98148441      7.98148441      6.20782121
+  C     -10.64197921      7.09465281      7.09465281
+  C      -9.75514761      7.98148441      7.98148441
+  C     -12.41564241      7.09465281      8.86831601
+  C     -11.52881081      7.98148441      9.75514761
+  C     -14.18930561      7.09465281     10.64197921
+  C     -13.30247401      7.98148441     11.52881081
+  C     -15.96296881      7.09465281     12.41564241
+  C     -15.07613721      7.98148441     13.30247401
+  C      -5.32098960      8.86831601      3.54732640
+  C     -16.84980041      9.75514761     16.84980041
+  C      -7.09465281      8.86831601      5.32098960
+  C      -6.20782121      9.75514761      6.20782121
+  C      -8.86831601      8.86831601      7.09465281
+  C      -7.98148441      9.75514761      7.98148441
+  C     -10.64197921      8.86831601      8.86831601
+  C      -9.75514761      9.75514761      9.75514761
+  C     -12.41564241      8.86831601     10.64197921
+  C     -11.52881081      9.75514761     11.52881081
+  C     -14.18930561      8.86831601     12.41564241
+  C     -13.30247401      9.75514761     13.30247401
+  C     -15.96296881      8.86831601     14.18930561
+  C     -15.07613721      9.75514761     15.07613721
+  C      -5.32098960     10.64197921      5.32098960
+  C     -16.84980041     11.52881081     18.62346362
+  C      -7.09465281     10.64197921      7.09465281
+  C      -6.20782121     11.52881081      7.98148441
+  C      -8.86831601     10.64197921      8.86831601
+  C      -7.98148441     11.52881081      9.75514761
+  C     -10.64197921     10.64197921     10.64197921
+  C      -9.75514761     11.52881081     11.52881081
+  C     -12.41564241     10.64197921     12.41564241
+  C     -11.52881081     11.52881081     13.30247401
+  C     -14.18930561     10.64197921     14.18930561
+  C     -13.30247401     11.52881081     15.07613721
+  C     -15.96296881     10.64197921     15.96296881
+  C     -15.07613721     11.52881081     16.84980041
+  C      -5.32098960     12.41564241      7.09465281
+  C     -16.84980041     13.30247401     20.39712682
+  C      -7.09465281     12.41564241      8.86831601
+  C      -6.20782121     13.30247401      9.75514761
+  C      -8.86831601     12.41564241     10.64197921
+  C      -7.98148441     13.30247401     11.52881081
+  C     -10.64197921     12.41564241     12.41564241
+  C      -9.75514761     13.30247401     13.30247401
+  C     -12.41564241     12.41564241     14.18930561
+  C     -11.52881081     13.30247401     15.07613721
+  C     -14.18930561     12.41564241     15.96296881
+  C     -13.30247401     13.30247401     16.84980041
+  C     -15.96296881     12.41564241     17.73663201
+  C     -15.07613721     13.30247401     18.62346361
+  C      -5.32098960     14.18930561      8.86831601
+  C     -16.84980041     15.07613721     22.17079002
+  C      -7.09465281     14.18930561     10.64197921
+  C      -6.20782121     15.07613721     11.52881081
+  C      -8.86831601     14.18930561     12.41564241
+  C      -7.98148441     15.07613721     13.30247401
+  C     -10.64197921     14.18930561     14.18930561
+  C      -9.75514761     15.07613721     15.07613721
+  C     -12.41564241     14.18930561     15.96296881
+  C     -11.52881081     15.07613721     16.84980041
+  C     -14.18930561     14.18930561     17.73663201
+  C     -13.30247401     15.07613721     18.62346361
+  C     -15.96296881     14.18930561     19.51029522
+  C     -15.07613721     15.07613721     20.39712682
+  C      -5.32098960     15.96296881     10.64197921
+  C     -16.84980041     16.84980041     23.94445322
+  C      -7.09465281     15.96296881     12.41564241
+  C      -6.20782121     16.84980041     13.30247401
+  C      -8.86831601     15.96296881     14.18930561
+  C      -7.98148441     16.84980041     15.07613721
+  C     -10.64197921     15.96296881     15.96296881
+  C      -9.75514761     16.84980041     16.84980041
+  C     -12.41564241     15.96296881     17.73663201
+  C     -11.52881081     16.84980041     18.62346361
+  C     -14.18930561     15.96296881     19.51029522
+  C     -13.30247401     16.84980041     20.39712682
+  C     -15.96296881     15.96296881     21.28395842
+  C     -15.07613721     16.84980041     22.17079002
+  C      -7.09465281      7.09465281      0.00000000
+  C     -18.62346362      7.98148441     13.30247401
+  C      -8.86831601      7.09465281      1.77366320
+  C      -7.98148441      7.98148441      2.66049480
+  C     -10.64197921      7.09465281      3.54732640
+  C      -9.75514761      7.98148441      4.43415800
+  C     -12.41564241      7.09465281      5.32098960
+  C     -11.52881081      7.98148441      6.20782121
+  C     -14.18930561      7.09465281      7.09465281
+  C     -13.30247401      7.98148441      7.98148441
+  C     -15.96296881      7.09465281      8.86831601
+  C     -15.07613721      7.98148441      9.75514761
+  C     -17.73663201      7.09465281     10.64197921
+  C     -16.84980041      7.98148441     11.52881081
+  C      -7.09465281      8.86831601      1.77366320
+  C     -18.62346362      9.75514761     15.07613721
+  C      -8.86831601      8.86831601      3.54732640
+  C      -7.98148441      9.75514761      4.43415800
+  C     -10.64197921      8.86831601      5.32098960
+  C      -9.75514761      9.75514761      6.20782121
+  C     -12.41564241      8.86831601      7.09465281
+  C     -11.52881081      9.75514761      7.98148441
+  C     -14.18930561      8.86831601      8.86831601
+  C     -13.30247401      9.75514761      9.75514761
+  C     -15.96296881      8.86831601     10.64197921
+  C     -15.07613721      9.75514761     11.52881081
+  C     -17.73663201      8.86831601     12.41564241
+  C     -16.84980041      9.75514761     13.30247401
+  C      -7.09465281     10.64197921      3.54732640
+  C     -18.62346362     11.52881081     16.84980041
+  C      -8.86831601     10.64197921      5.32098960
+  C      -7.98148441     11.52881081      6.20782121
+  C     -10.64197921     10.64197921      7.09465281
+  C      -9.75514761     11.52881081      7.98148441
+  C     -12.41564241     10.64197921      8.86831601
+  C     -11.52881081     11.52881081      9.75514761
+  C     -14.18930561     10.64197921     10.64197921
+  C     -13.30247401     11.52881081     11.52881081
+  C     -15.96296881     10.64197921     12.41564241
+  C     -15.07613721     11.52881081     13.30247401
+  C     -17.73663201     10.64197921     14.18930561
+  C     -16.84980041     11.52881081     15.07613721
+  C      -7.09465281     12.41564241      5.32098960
+  C     -18.62346362     13.30247401     18.62346362
+  C      -8.86831601     12.41564241      7.09465281
+  C      -7.98148441     13.30247401      7.98148441
+  C     -10.64197921     12.41564241      8.86831601
+  C      -9.75514761     13.30247401      9.75514761
+  C     -12.41564241     12.41564241     10.64197921
+  C     -11.52881081     13.30247401     11.52881081
+  C     -14.18930561     12.41564241     12.41564241
+  C     -13.30247401     13.30247401     13.30247401
+  C     -15.96296881     12.41564241     14.18930561
+  C     -15.07613721     13.30247401     15.07613721
+  C     -17.73663201     12.41564241     15.96296881
+  C     -16.84980041     13.30247401     16.84980041
+  C      -7.09465281     14.18930561      7.09465281
+  C     -18.62346362     15.07613721     20.39712682
+  C      -8.86831601     14.18930561      8.86831601
+  C      -7.98148441     15.07613721      9.75514761
+  C     -10.64197921     14.18930561     10.64197921
+  C      -9.75514761     15.07613721     11.52881081
+  C     -12.41564241     14.18930561     12.41564241
+  C     -11.52881081     15.07613721     13.30247401
+  C     -14.18930561     14.18930561     14.18930561
+  C     -13.30247401     15.07613721     15.07613721
+  C     -15.96296881     14.18930561     15.96296881
+  C     -15.07613721     15.07613721     16.84980041
+  C     -17.73663201     14.18930561     17.73663201
+  C     -16.84980041     15.07613721     18.62346361
+  C      -7.09465281     15.96296881      8.86831601
+  C     -18.62346362     16.84980041     22.17079002
+  C      -8.86831601     15.96296881     10.64197921
+  C      -7.98148441     16.84980041     11.52881081
+  C     -10.64197921     15.96296881     12.41564241
+  C      -9.75514761     16.84980041     13.30247401
+  C     -12.41564241     15.96296881     14.18930561
+  C     -11.52881081     16.84980041     15.07613721
+  C     -14.18930561     15.96296881     15.96296881
+  C     -13.30247401     16.84980041     16.84980041
+  C     -15.96296881     15.96296881     17.73663201
+  C     -15.07613721     16.84980041     18.62346361
+  C     -17.73663201     15.96296881     19.51029522
+  C     -16.84980041     16.84980041     20.39712682
+  C      -7.09465281     17.73663201     10.64197921
+  C     -18.62346362     18.62346361     23.94445322
+  C      -8.86831601     17.73663201     12.41564241
+  C      -7.98148441     18.62346361     13.30247401
+  C     -10.64197921     17.73663201     14.18930561
+  C      -9.75514761     18.62346361     15.07613721
+  C     -12.41564241     17.73663201     15.96296881
+  C     -11.52881081     18.62346361     16.84980041
+  C     -14.18930561     17.73663201     17.73663201
+  C     -13.30247401     18.62346361     18.62346361
+  C     -15.96296881     17.73663201     19.51029522
+  C     -15.07613721     18.62346361     20.39712682
+  C     -17.73663201     17.73663201     21.28395842
+  C     -16.84980041     18.62346361     22.17079002
+  C      -8.86831601      8.86831601      0.00000000
+  C     -20.39712682      9.75514761     13.30247401
+  C     -10.64197921      8.86831601      1.77366320
+  C      -9.75514761      9.75514761      2.66049480
+  C     -12.41564241      8.86831601      3.54732640
+  C     -11.52881081      9.75514761      4.43415800
+  C     -14.18930561      8.86831601      5.32098960
+  C     -13.30247401      9.75514761      6.20782121
+  C     -15.96296881      8.86831601      7.09465281
+  C     -15.07613721      9.75514761      7.98148441
+  C     -17.73663201      8.86831601      8.86831601
+  C     -16.84980041      9.75514761      9.75514761
+  C     -19.51029522      8.86831601     10.64197921
+  C     -18.62346362      9.75514761     11.52881081
+  C      -8.86831601     10.64197921      1.77366320
+  C     -20.39712682     11.52881081     15.07613721
+  C     -10.64197921     10.64197921      3.54732640
+  C      -9.75514761     11.52881081      4.43415800
+  C     -12.41564241     10.64197921      5.32098960
+  C     -11.52881081     11.52881081      6.20782121
+  C     -14.18930561     10.64197921      7.09465281
+  C     -13.30247401     11.52881081      7.98148441
+  C     -15.96296881     10.64197921      8.86831601
+  C     -15.07613721     11.52881081      9.75514761
+  C     -17.73663201     10.64197921     10.64197921
+  C     -16.84980041     11.52881081     11.52881081
+  C     -19.51029522     10.64197921     12.41564241
+  C     -18.62346362     11.52881081     13.30247401
+  C      -8.86831601     12.41564241      3.54732640
+  C     -20.39712682     13.30247401     16.84980041
+  C     -10.64197921     12.41564241      5.32098960
+  C      -9.75514761     13.30247401      6.20782121
+  C     -12.41564241     12.41564241      7.09465281
+  C     -11.52881081     13.30247401      7.98148441
+  C     -14.18930561     12.41564241      8.86831601
+  C     -13.30247401     13.30247401      9.75514761
+  C     -15.96296881     12.41564241     10.64197921
+  C     -15.07613721     13.30247401     11.52881081
+  C     -17.73663201     12.41564241     12.41564241
+  C     -16.84980041     13.30247401     13.30247401
+  C     -19.51029522     12.41564241     14.18930561
+  C     -18.62346362     13.30247401     15.07613721
+  C      -8.86831601     14.18930561      5.32098960
+  C     -20.39712682     15.07613721     18.62346362
+  C     -10.64197921     14.18930561      7.09465281
+  C      -9.75514761     15.07613721      7.98148441
+  C     -12.41564241     14.18930561      8.86831601
+  C     -11.52881081     15.07613721      9.75514761
+  C     -14.18930561     14.18930561     10.64197921
+  C     -13.30247401     15.07613721     11.52881081
+  C     -15.96296881     14.18930561     12.41564241
+  C     -15.07613721     15.07613721     13.30247401
+  C     -17.73663201     14.18930561     14.18930561
+  C     -16.84980041     15.07613721     15.07613721
+  C     -19.51029522     14.18930561     15.96296881
+  C     -18.62346362     15.07613721     16.84980041
+  C      -8.86831601     15.96296881      7.09465281
+  C     -20.39712682     16.84980041     20.39712682
+  C     -10.64197921     15.96296881      8.86831601
+  C      -9.75514761     16.84980041      9.75514761
+  C     -12.41564241     15.96296881     10.64197921
+  C     -11.52881081     16.84980041     11.52881081
+  C     -14.18930561     15.96296881     12.41564241
+  C     -13.30247401     16.84980041     13.30247401
+  C     -15.96296881     15.96296881     14.18930561
+  C     -15.07613721     16.84980041     15.07613721
+  C     -17.73663201     15.96296881     15.96296881
+  C     -16.84980041     16.84980041     16.84980041
+  C     -19.51029522     15.96296881     17.73663201
+  C     -18.62346362     16.84980041     18.62346361
+  C      -8.86831601     17.73663201      8.86831601
+  C     -20.39712682     18.62346362     22.17079002
+  C     -10.64197921     17.73663201     10.64197921
+  C      -9.75514761     18.62346362     11.52881081
+  C     -12.41564241     17.73663201     12.41564241
+  C     -11.52881081     18.62346362     13.30247401
+  C     -14.18930561     17.73663201     14.18930561
+  C     -13.30247401     18.62346362     15.07613721
+  C     -15.96296881     17.73663201     15.96296881
+  C     -15.07613721     18.62346362     16.84980041
+  C     -17.73663201     17.73663201     17.73663201
+  C     -16.84980041     18.62346362     18.62346361
+  C     -19.51029522     17.73663201     19.51029522
+  C     -18.62346362     18.62346362     20.39712682
+  C      -8.86831601     19.51029522     10.64197921
+  C     -20.39712682     20.39712682     23.94445322
+  C     -10.64197921     19.51029522     12.41564241
+  C      -9.75514761     20.39712682     13.30247401
+  C     -12.41564241     19.51029522     14.18930561
+  C     -11.52881081     20.39712682     15.07613721
+  C     -14.18930561     19.51029522     15.96296881
+  C     -13.30247401     20.39712682     16.84980041
+  C     -15.96296881     19.51029522     17.73663201
+  C     -15.07613721     20.39712682     18.62346361
+  C     -17.73663201     19.51029522     19.51029522
+  C     -16.84980041     20.39712682     20.39712682
+  C     -19.51029522     19.51029522     21.28395842
+  C     -18.62346362     20.39712682     22.17079002
+  C     -10.64197921     10.64197921      0.00000000
+  C     -22.17079002     11.52881081     13.30247401
+  C     -12.41564241     10.64197921      1.77366320
+  C     -11.52881081     11.52881081      2.66049480
+  C     -14.18930561     10.64197921      3.54732640
+  C     -13.30247401     11.52881081      4.43415800
+  C     -15.96296881     10.64197921      5.32098960
+  C     -15.07613721     11.52881081      6.20782121
+  C     -17.73663201     10.64197921      7.09465281
+  C     -16.84980041     11.52881081      7.98148441
+  C     -19.51029522     10.64197921      8.86831601
+  C     -18.62346361     11.52881081      9.75514761
+  C     -21.28395842     10.64197921     10.64197921
+  C     -20.39712682     11.52881081     11.52881081
+  C     -10.64197921     12.41564241      1.77366320
+  C     -22.17079002     13.30247401     15.07613721
+  C     -12.41564241     12.41564241      3.54732640
+  C     -11.52881081     13.30247401      4.43415800
+  C     -14.18930561     12.41564241      5.32098960
+  C     -13.30247401     13.30247401      6.20782121
+  C     -15.96296881     12.41564241      7.09465281
+  C     -15.07613721     13.30247401      7.98148441
+  C     -17.73663201     12.41564241      8.86831601
+  C     -16.84980041     13.30247401      9.75514761
+  C     -19.51029522     12.41564241     10.64197921
+  C     -18.62346361     13.30247401     11.52881081
+  C     -21.28395842     12.41564241     12.41564241
+  C     -20.39712682     13.30247401     13.30247401
+  C     -10.64197921     14.18930561      3.54732640
+  C     -22.17079002     15.07613721     16.84980041
+  C     -12.41564241     14.18930561      5.32098960
+  C     -11.52881081     15.07613721      6.20782121
+  C     -14.18930561     14.18930561      7.09465281
+  C     -13.30247401     15.07613721      7.98148441
+  C     -15.96296881     14.18930561      8.86831601
+  C     -15.07613721     15.07613721      9.75514761
+  C     -17.73663201     14.18930561     10.64197921
+  C     -16.84980041     15.07613721     11.52881081
+  C     -19.51029522     14.18930561     12.41564241
+  C     -18.62346361     15.07613721     13.30247401
+  C     -21.28395842     14.18930561     14.18930561
+  C     -20.39712682     15.07613721     15.07613721
+  C     -10.64197921     15.96296881      5.32098960
+  C     -22.17079002     16.84980041     18.62346362
+  C     -12.41564241     15.96296881      7.09465281
+  C     -11.52881081     16.84980041      7.98148441
+  C     -14.18930561     15.96296881      8.86831601
+  C     -13.30247401     16.84980041      9.75514761
+  C     -15.96296881     15.96296881     10.64197921
+  C     -15.07613721     16.84980041     11.52881081
+  C     -17.73663201     15.96296881     12.41564241
+  C     -16.84980041     16.84980041     13.30247401
+  C     -19.51029522     15.96296881     14.18930561
+  C     -18.62346361     16.84980041     15.07613721
+  C     -21.28395842     15.96296881     15.96296881
+  C     -20.39712682     16.84980041     16.84980041
+  C     -10.64197921     17.73663201      7.09465281
+  C     -22.17079002     18.62346361     20.39712682
+  C     -12.41564241     17.73663201      8.86831601
+  C     -11.52881081     18.62346361      9.75514761
+  C     -14.18930561     17.73663201     10.64197921
+  C     -13.30247401     18.62346361     11.52881081
+  C     -15.96296881     17.73663201     12.41564241
+  C     -15.07613721     18.62346361     13.30247401
+  C     -17.73663201     17.73663201     14.18930561
+  C     -16.84980041     18.62346361     15.07613721
+  C     -19.51029522     17.73663201     15.96296881
+  C     -18.62346361     18.62346361     16.84980041
+  C     -21.28395842     17.73663201     17.73663201
+  C     -20.39712682     18.62346361     18.62346361
+  C     -10.64197921     19.51029522      8.86831601
+  C     -22.17079002     20.39712682     22.17079002
+  C     -12.41564241     19.51029522     10.64197921
+  C     -11.52881081     20.39712682     11.52881081
+  C     -14.18930561     19.51029522     12.41564241
+  C     -13.30247401     20.39712682     13.30247401
+  C     -15.96296881     19.51029522     14.18930561
+  C     -15.07613721     20.39712682     15.07613721
+  C     -17.73663201     19.51029522     15.96296881
+  C     -16.84980041     20.39712682     16.84980041
+  C     -19.51029522     19.51029522     17.73663201
+  C     -18.62346361     20.39712682     18.62346361
+  C     -21.28395842     19.51029522     19.51029522
+  C     -20.39712682     20.39712682     20.39712682
+  C     -10.64197921     21.28395842     10.64197921
+  C     -22.17079002     22.17079002     23.94445322
+  C     -12.41564241     21.28395842     12.41564241
+  C     -11.52881081     22.17079002     13.30247401
+  C     -14.18930561     21.28395842     14.18930561
+  C     -13.30247401     22.17079002     15.07613721
+  C     -15.96296881     21.28395842     15.96296881
+  C     -15.07613721     22.17079002     16.84980041
+  C     -17.73663201     21.28395842     17.73663201
+  C     -16.84980041     22.17079002     18.62346361
+  C     -19.51029522     21.28395842     19.51029522
+  C     -18.62346361     22.17079002     20.39712682
+  C     -21.28395842     21.28395842     21.28395842
+  C     -20.39712682     22.17079002     22.17079002
+