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| Program PHONON v.7.2 starts on 3Mar2026 at 13:19:22 |
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| 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 |
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| Parallel version (MPI), running on 8 processors |
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| MPI processes distributed on 1 nodes |
| 9135 MiB available memory on the printing compute node when the environment starts |
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| Waiting for input... |
| Reading input from standard input |
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| Reading xml data from directory: |
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| /home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/diamond.save/ |
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| R & G space division: proc/nbgrp/npool/nimage = 8 |
| Subspace diagonalization in iterative solution of the eigenvalue problem: |
| a serial algorithm will be used |
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| 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 |
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| 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 |
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| Using Slab Decomposition |
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| Reading collected, re-writing distributed wavefunctions in /home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/ |
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| Calculation of q = 0.0000000 0.0000000 0.0000000 |
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| Phonons at Gamma |
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| 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) |
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| celldm(1)= 6.74065 celldm(2)= 0.00000 celldm(3)= 0.00000 |
| celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 |
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| 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 ) |
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| 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 ) |
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| Atoms inside the unit cell: |
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| Cartesian axes |
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| 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 ) |
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| Computing dynamical matrix for |
| q = ( 0.0000000 0.0000000 0.0000000 ) |
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| 49 Sym.Ops. (with q -> -q+G ) |
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| G cutoff = 276.2202 ( 614 G-vectors) FFT grid: ( 24, 24, 24) |
| number of k points= 331 |
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| 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 |
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| Mode symmetry, O_h (m-3m) point group: |
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| Atomic displacements: |
| There are 2 irreducible representations |
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| Representation 1 3 modes - To be done |
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| Representation 2 3 modes - To be done |
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| Alpha used in Ewald sum = 2.5000 |
| PHONON : 0.41s CPU 0.69s WALL |
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| Representation # 1 modes # 1 2 3 |
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| Self-consistent Calculation |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| End of self-consistent calculation |
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| Convergence has been achieved |
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| Representation # 2 modes # 4 5 6 |
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| Self-consistent Calculation |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| End of self-consistent calculation |
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| Convergence has been achieved |
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| Number of q in the star = 1 |
| List of q in the star: |
| 1 0.000000000 0.000000000 0.000000000 |
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| Diagonalizing the dynamical matrix |
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| q = ( 0.000000000 0.000000000 0.000000000 ) |
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| ************************************************************************** |
| 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] |
| ************************************************************************** |
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| Mode symmetry, O_h (m-3m) point group: |
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| 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 |
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| PHONON : 25.46s CPU 40.45s WALL |
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| INITIALIZATION: |
| phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) |
| phq_init : 0.11s CPU 0.13s WALL ( 1 calls) |
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| 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) |
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| 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) |
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| 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) |
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| 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) |
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| add_vuspsi : 0.32s CPU 0.50s WALL ( 81116 calls) |
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| 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) |
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| 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) |
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| PHONON : 25.46s CPU 40.45s WALL |
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| This run was terminated on: 13:20: 3 3Mar2026 |
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| =------------------------------------------------------------------------------= |
| JOB DONE. |
| =------------------------------------------------------------------------------= |
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