Program PWSCF v.7.5 starts on 22Sep2026 at 21:32:23 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 8639 MiB available memory on the printing compute node when the environment starts Reading input from scf.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 R & G space division: proc/nbgrp/npool/nimage = 4 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used 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 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 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 640.0000 Ry scf convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) 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 atomic species valence mass pseudopotential Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 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 Dense grid: 72377 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 69.89 MB Estimated total dynamical RAM > 279.56 MB Initial potential from superposition of free atoms starting charge 7.9989, renormalised to 8.0000 Starting wfcs are 8 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 25.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.5 total cpu time spent up to now is 1.2 secs total energy = -22.83581101 Ry estimated scf accuracy < 0.05540955 Ry iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.5 secs total energy = -22.83770169 Ry estimated scf accuracy < 0.00288592 Ry iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 2.8 total cpu time spent up to now is 1.8 secs total energy = -22.83851531 Ry estimated scf accuracy < 0.00011028 Ry iteration # 4 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2.1 secs total energy = -22.83858648 Ry estimated scf accuracy < 0.00001356 Ry iteration # 5 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 3.4 total cpu time spent up to now is 2.5 secs total energy = -22.83859190 Ry estimated scf accuracy < 0.00000035 Ry iteration # 6 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-09, avg # of iterations = 5.2 total cpu time spent up to now is 3.0 secs total energy = -22.83859227 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 2.1 total cpu time spent up to now is 4.1 secs total energy = -22.83859229 Ry estimated scf accuracy < 5.6E-09 Ry iteration # 8 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.01E-11, avg # of iterations = 4.7 total cpu time spent up to now is 8.4 secs total energy = -22.83859230 Ry estimated scf accuracy < 4.7E-10 Ry iteration # 9 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.92E-12, avg # of iterations = 3.1 total cpu time spent up to now is 10.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -5.6925 6.3971 6.3971 6.3971 k =-0.1250 0.1250-0.1250 ( 2079 PWs) bands (ev): -5.4851 4.7905 6.1023 6.1023 k =-0.2500 0.2500-0.2500 ( 2067 PWs) bands (ev): -4.8799 2.4336 5.6245 5.6245 k =-0.3750 0.3750-0.3750 ( 2072 PWs) bands (ev): -3.9693 0.3822 5.2938 5.2938 k = 0.5000-0.5000 0.5000 ( 2060 PWs) bands (ev): -3.3148 -0.6619 5.1809 5.1809 k = 0.0000 0.2500 0.0000 ( 2077 PWs) bands (ev): -5.4153 5.0789 5.5725 5.5725 k =-0.1250 0.3750-0.1250 ( 2065 PWs) bands (ev): -4.9392 3.1559 5.0525 5.1403 k =-0.2500 0.5000-0.2500 ( 2072 PWs) bands (ev): -4.1099 1.0615 4.5415 4.7817 k = 0.6250-0.3750 0.6250 ( 2080 PWs) bands (ev): -3.2286 -0.4310 4.0881 4.8085 k = 0.5000-0.2500 0.5000 ( 2083 PWs) bands (ev): -3.4796 -0.0520 3.9006 5.1115 k = 0.3750-0.1250 0.3750 ( 2078 PWs) bands (ev): -4.4217 1.7321 4.0483 5.6123 k = 0.2500 0.0000 0.2500 ( 2067 PWs) bands (ev): -5.1436 3.7042 4.7343 6.1018 k = 0.0000 0.5000 0.0000 ( 2045 PWs) bands (ev): -4.5936 2.8812 4.4712 4.4712 k =-0.1250 0.6250-0.1250 ( 2079 PWs) bands (ev): -3.8718 1.4337 3.6780 4.1486 k = 0.7500-0.2500 0.7500 ( 2081 PWs) bands (ev): -2.9272 -0.0381 2.8012 4.1528 k = 0.6250-0.1250 0.6250 ( 2088 PWs) bands (ev): -2.7166 -0.3041 2.3329 4.4777 k = 0.5000 0.0000 0.5000 ( 2085 PWs) bands (ev): -3.6141 0.8806 2.5721 5.0471 k = 0.0000 0.7500 0.0000 ( 2084 PWs) bands (ev): -3.2601 0.6228 3.7437 3.7437 k = 0.8750-0.1250 0.8750 ( 2089 PWs) bands (ev): -2.3471 -0.4784 2.8940 3.6668 k = 0.7500 0.0000 0.7500 ( 2085 PWs) bands (ev): -1.8944 -0.8851 2.0071 3.9291 k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): -1.4818 -1.4818 3.4945 3.4945 k =-0.2500 0.5000 0.0000 ( 2074 PWs) bands (ev): -4.3417 2.0886 3.6313 4.9458 k = 0.6250-0.3750 0.8750 ( 2080 PWs) bands (ev): -3.4369 0.5079 3.0204 4.4317 k = 0.5000-0.2500 0.7500 ( 2092 PWs) bands (ev): -2.7684 -0.4598 2.8939 4.1960 k = 0.7500-0.2500 1.0000 ( 2085 PWs) bands (ev): -3.0569 0.4007 2.9706 3.5829 k = 0.6250-0.1250 0.8750 ( 2092 PWs) bands (ev): -2.1633 -0.5846 2.2566 3.3781 k = 0.5000 0.0000 0.7500 ( 2091 PWs) bands (ev): -2.5201 -0.2166 2.0857 3.7623 k =-0.2500-1.0000 0.0000 ( 2098 PWs) bands (ev): -1.4000 -1.4000 2.9132 2.9132 k =-0.5000-1.0000 0.0000 ( 2120 PWs) bands (ev): -1.3095 -1.3095 2.4648 2.4648 highest occupied level (ev): 6.3971 ! total energy = -22.83859230 Ry estimated scf accuracy < 4.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 5.30781076 Ry hartree contribution = 1.08523150 Ry xc contribution = -12.33187599 Ry ewald contribution = -16.89975857 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 38.45 0.00026138 0.00000000 0.00000000 38.45 0.00 0.00 0.00000000 0.00026138 -0.00000000 0.00 38.45 -0.00 0.00000000 -0.00000000 0.00026138 0.00 -0.00 38.45 Writing all to output data dir ./tmp/si.save/ : XML data file, charge density, pseudopotentials, collected wavefunctions init_run : 0.63s CPU 0.65s WALL ( 1 calls) electrons : 6.57s CPU 9.71s WALL ( 1 calls) forces : 0.53s CPU 0.80s WALL ( 1 calls) stress : 1.37s CPU 2.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.08s CPU 0.09s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) hinit0 : 0.25s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 4.52s CPU 6.67s WALL ( 10 calls) sum_band : 1.05s CPU 1.47s WALL ( 10 calls) v_of_rho : 0.24s CPU 0.41s WALL ( 10 calls) newd : 0.68s CPU 0.99s WALL ( 10 calls) mix_rho : 0.04s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 667 calls) cegterg : 4.26s CPU 6.32s WALL ( 290 calls) Called by *egterg: cdiaghg : 0.15s CPU 0.26s WALL ( 1124 calls) h_psi : 2.94s CPU 4.22s WALL ( 1182 calls) s_psi : 0.17s CPU 0.19s WALL ( 1182 calls) g_psi : 0.01s CPU 0.01s WALL ( 863 calls) Called by h_psi: h_psi:calbec : 0.54s CPU 0.78s WALL ( 1182 calls) vloc_psi : 2.23s CPU 3.22s WALL ( 1182 calls) 0.00s GPU ( 1182 calls) add_vuspsi : 0.17s CPU 0.20s WALL ( 1182 calls) General routines calbec : 1.44s CPU 2.09s WALL ( 1965 calls) fft : 0.38s CPU 0.55s WALL ( 154 calls) ffts : 0.11s CPU 0.11s WALL ( 20 calls) fftw : 2.37s CPU 3.37s WALL ( 8936 calls) interpolate : 0.12s CPU 0.13s WALL ( 10 calls) Parallel routines PWSCF : 9.22s CPU 13.73s WALL This run was terminated on: 21:32:37 22Sep2026 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=