Program PHONON v.7.2 starts on 3Mar2026 at 13:19:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors MPI processes distributed on 1 nodes 9135 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Reading xml data from directory: /home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/diamond.save/ R & G space division: proc/nbgrp/npool/nimage = 8 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 47 15 613 613 111 Max 48 48 16 615 615 114 Sum 379 379 121 4909 4909 893 Using Slab Decomposition Reading collected, re-writing distributed wavefunctions in /home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/ Calculation of q = 0.0000000 0.0000000 0.0000000 Phonons at Gamma bravais-lattice index = 0 lattice parameter (alat) = 6.7407 a.u. unit-cell volume = 76.5678 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 6.74065 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.0000 0.5000 0.5000 ) a(2) = ( 0.5000 0.0000 0.5000 ) a(3) = ( 0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 1.0000 1.0000 ) b(2) = ( 1.0000 -1.0000 1.0000 ) b(3) = ( 1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 276.2202 ( 614 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 331 PseudoPot. # 1 for C read from file: ../../../../../pseudos/C.upf MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1248 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done Alpha used in Ewald sum = 2.5000 PHONON : 0.41s CPU 0.69s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 5.6 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.242E-07 iter # 2 total cpu time : 10.4 secs av.it.: 9.9 thresh= 6.513E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.696E-09 iter # 3 total cpu time : 15.2 secs av.it.: 9.6 thresh= 6.852E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.817E-10 iter # 4 total cpu time : 20.2 secs av.it.: 10.0 thresh= 1.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.709E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 25.2 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.647E-07 iter # 2 total cpu time : 30.2 secs av.it.: 10.1 thresh= 5.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.567E-09 iter # 3 total cpu time : 35.2 secs av.it.: 10.1 thresh= 5.972E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-10 iter # 4 total cpu time : 40.3 secs av.it.: 10.3 thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.820E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.924210 [THz] = 230.966792 [cm-1] freq ( 2) = 6.924210 [THz] = 230.966792 [cm-1] freq ( 3) = 6.924210 [THz] = 230.966792 [cm-1] freq ( 4) = 40.971708 [THz] = 1366.669063 [cm-1] freq ( 5) = 40.971708 [THz] = 1366.669063 [cm-1] freq ( 6) = 40.971708 [THz] = 1366.669063 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1- 3) = 231.0 [cm-1] --> T_1u G_15 G_4- I freq ( 4- 6) = 1366.7 [cm-1] --> T_2g G_25' G_5+ R PHONON : 25.46s CPU 40.45s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.11s CPU 0.13s WALL ( 1 calls) phq_init : 0.11s CPU 0.13s WALL ( 1 calls) set_drhoc : 0.01s CPU 0.01s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) init_us_2 : 0.06s CPU 0.08s WALL ( 4634 calls) DYNAMICAL MATRIX: dynmat0 : 0.07s CPU 0.08s WALL ( 1 calls) dynmat_us : 0.06s CPU 0.07s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 25.05s CPU 39.74s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 25.05s CPU 39.74s WALL ( 1 calls) solve_linter : 24.89s CPU 39.53s WALL ( 2 calls) sth_kernel : 22.44s CPU 35.88s WALL ( 8 calls) h_prec : 0.04s CPU 0.06s WALL ( 2648 calls) apply_dpot_b : 1.26s CPU 2.03s WALL ( 5958 calls) ortho : 0.12s CPU 0.19s WALL ( 7944 calls) cgsolve : 19.17s CPU 30.55s WALL ( 7944 calls) incdrhoscf : 1.46s CPU 2.38s WALL ( 7944 calls) 0.00s GPU ( 7944 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 24 calls) mix_pot : 0.00s CPU 0.00s WALL ( 8 calls) drhodv : 0.16s CPU 0.21s WALL ( 2 calls) psymdvscf : 0.17s CPU 0.18s WALL ( 8 calls) dvqpsi_us : 2.14s CPU 3.24s WALL ( 1986 calls) 0.00s GPU ( 1986 calls) dvqpsi_us_on : 0.19s CPU 0.27s WALL ( 1986 calls) add_vuspsi : 0.32s CPU 0.50s WALL ( 81116 calls) General routines calbec : 1.40s CPU 2.25s WALL ( 173486 calls) fft : 0.08s CPU 0.14s WALL ( 401 calls) ffts : 0.14s CPU 0.21s WALL ( 1998 calls) fftw : 15.79s CPU 25.21s WALL ( 796334 calls) davcio : 0.32s CPU 0.56s WALL ( 30153 calls) write_rec : 0.00s CPU 0.00s WALL ( 10 calls) Additional routines ch_psi : 18.52s CPU 29.49s WALL ( 81116 calls) last : 2.37s CPU 3.78s WALL ( 81116 calls) Hesh : 0.12s CPU 0.20s WALL ( 81116 calls) ch_psi_all_k : 1.90s CPU 3.02s WALL ( 81116 calls) 0.00s GPU ( 81116 calls) ch_psi_calbe : 0.71s CPU 1.12s WALL ( 81116 calls) 0.00s GPU ( 81116 calls) h_psi_bgrp : 15.58s CPU 24.81s WALL ( 81116 calls) h_psi : 15.35s CPU 24.48s WALL ( 81116 calls) h_psi:pot : 15.12s CPU 24.08s WALL ( 81116 calls) h_psi:calbec : 1.00s CPU 1.58s WALL ( 81116 calls) s_psi_bgrp : 0.23s CPU 0.39s WALL ( 170176 calls) PHONON : 25.46s CPU 40.45s WALL This run was terminated on: 13:20: 3 3Mar2026 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=