Program PHONON v.7.5 starts on 22Sep2026 at 21:33:27 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 4 processors MPI processes distributed on 1 nodes 8600 MiB available memory on the printing compute node when the environment starts Reading input from ph.in Reading xml data from directory: ./tmp/si.save/ R & G space division: proc/nbgrp/npool/nimage = 4 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 571 214 63 18093 4156 682 Max 572 217 64 18095 4157 686 Sum 2287 859 253 72377 16625 2733 Using Slab Decomposition Reading collected, re-writing distributed wavefunctions in ./tmp/ Number and degeneracy of irreps per q-point N xq(1) xq(2) xq(3) N irreps 1 0.000000000 0.000000000 0.000000000 2 3 3 Calculation of q = 0.0000000 0.0000000 0.0000000 Si Gamma phonon bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 640.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.20000 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) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 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 Si 28.0850 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0850 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 = 1686.6330 ( 18095 G-vectors) FFT grid: ( 60, 60, 60) G cutoff = 632.4874 ( 4157 G-vectors) smooth grid: ( 36, 36, 36) number of k points= 29 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 PseudoPot. # 1 for Si read from file: ../pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: fa25574f73a70a4139f2adfbefec430c Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients 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 = 2.8000 PHONON : 1.63s CPU 1.69s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.7 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.775E-09 iter # 2 total cpu time : 33.1 secs av.it.: 11.1 thresh= 8.818E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.412E-10 iter # 3 total cpu time : 197.7 secs av.it.: 11.0 thresh= 2.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.321E-11 iter # 4 total cpu time : 202.9 secs av.it.: 10.7 thresh= 4.818E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.579E-14 iter # 5 total cpu time : 207.9 secs av.it.: 11.5 thresh= 2.140E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.675E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 211.6 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.295E-09 iter # 2 total cpu time : 216.4 secs av.it.: 11.3 thresh= 8.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.729E-10 iter # 3 total cpu time : 221.2 secs av.it.: 11.1 thresh= 2.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.910E-11 iter # 4 total cpu time : 226.1 secs av.it.: 11.4 thresh= 4.371E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.939E-14 iter # 5 total cpu time : 230.6 secs av.it.: 11.4 thresh= 2.437E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-16 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) = -0.167455 [THz] = -5.585702 [cm-1] freq ( 2) = -0.167455 [THz] = -5.585702 [cm-1] freq ( 3) = -0.167455 [THz] = -5.585702 [cm-1] freq ( 4) = 15.700807 [THz] = 523.722541 [cm-1] freq ( 5) = 15.700807 [THz] = 523.722541 [cm-1] freq ( 6) = 15.700807 [THz] = 523.722541 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1- 3) = -5.6 [cm-1] --> T_1u G_15 G_4- I freq ( 4- 6) = 523.7 [cm-1] --> T_2g G_25' G_5+ R PHONON : 1m40.24s CPU 3m50.74s WALL INITIALIZATION: phq_setup : 0.15s CPU 0.16s WALL ( 1 calls) phq_init : 1.08s CPU 1.09s WALL ( 1 calls) phq_init : 1.08s CPU 1.09s WALL ( 1 calls) set_drhoc : 0.00s CPU 0.00s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.05s CPU 0.05s WALL ( 1 calls) init_us_2 : 0.07s CPU 0.07s WALL ( 493 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) dvanqq : 0.57s CPU 0.57s WALL ( 1 calls) drho : 0.44s CPU 0.45s WALL ( 1 calls) drhous : 0.14s CPU 0.14s WALL ( 1 calls) nldyntot : 0.00s CPU 0.00s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.06s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 98.61s CPU 229.03s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 98.61s CPU 229.03s WALL ( 1 calls) solve_linter : 98.47s CPU 228.88s WALL ( 2 calls) dfpt_kernel : 97.86s CPU 228.25s WALL ( 2 calls) sth_kernel : 82.18s CPU 208.07s WALL ( 10 calls) h_prec : 0.20s CPU 0.57s WALL ( 290 calls) apply_dpot_b : 2.99s CPU 7.64s WALL ( 696 calls) ortho : 1.35s CPU 3.33s WALL ( 870 calls) cgsolve : 73.72s CPU 187.26s WALL ( 870 calls) incdrhoscf : 3.65s CPU 8.97s WALL ( 870 calls) 0.00s GPU ( 870 calls) addusddens : 1.75s CPU 2.10s WALL ( 12 calls) dv_of_drho : 2.93s CPU 3.29s WALL ( 30 calls) mix_pot : 0.07s CPU 0.17s WALL ( 10 calls) drhodv : 0.14s CPU 0.14s WALL ( 2 calls) psymdvscf : 8.23s CPU 10.95s WALL ( 10 calls) newdq : 2.86s CPU 3.60s WALL ( 10 calls) adddvscf : 0.13s CPU 0.16s WALL ( 696 calls) com_dvloc : 0.11s CPU 0.11s WALL ( 192 calls) 0.00s GPU ( 192 calls) addcore : 0.06s CPU 0.07s WALL ( 48 calls) 0.00s GPU ( 48 calls) drhodvus : 0.01s CPU 0.01s WALL ( 2 calls) dvqpsi_us : 0.45s CPU 0.47s WALL ( 174 calls) 0.00s GPU ( 174 calls) dvqpsi_us_on : 0.16s CPU 0.16s WALL ( 174 calls) add_vuspsi : 1.57s CPU 1.84s WALL ( 10119 calls) addusdbec : 0.82s CPU 2.07s WALL ( 1044 calls) drhodvus : 0.01s CPU 0.01s WALL ( 2 calls) General routines calbec : 17.45s CPU 45.25s WALL ( 23138 calls) fft : 4.07s CPU 4.50s WALL ( 584 calls) ffts : 0.23s CPU 0.28s WALL ( 259 calls) fftw : 36.13s CPU 89.75s WALL ( 87170 calls) davcio : 0.09s CPU 0.15s WALL ( 3348 calls) write_rec : 0.02s CPU 0.08s WALL ( 12 calls) Additional routines ch_psi : 59.67s CPU 144.37s WALL ( 10119 calls) last : 16.76s CPU 42.22s WALL ( 10119 calls) Hesh : 0.04s CPU 0.04s WALL ( 10119 calls) ch_psi_all_k : 16.70s CPU 42.16s WALL ( 10119 calls) 0.00s GPU ( 10119 calls) ch_psi_calbe : 7.43s CPU 19.28s WALL ( 10119 calls) 0.00s GPU ( 10119 calls) h_psi_bgrp : 41.26s CPU 100.31s WALL ( 10119 calls) h_psi : 41.25s CPU 100.30s WALL ( 10119 calls) h_psi:pot : 41.20s CPU 100.25s WALL ( 10119 calls) h_psi:calbec : 8.44s CPU 22.12s WALL ( 10119 calls) s_psi_bgrp : 3.26s CPU 3.59s WALL ( 21108 calls) s_psi : 3.21s CPU 3.52s WALL ( 21108 calls) PHONON : 1m40.24s CPU 3m50.74s WALL This run was terminated on: 21:37:18 22Sep2026 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=