Program PWSCF v.7.0 starts on 22May2024 at 12:13:53 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 16 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 16 265312 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input 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 gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2867 2867 716 798764 798764 99817 Max 2870 2870 718 798778 798778 99832 Sum 45889 45889 11461 12780285 12780285 1597229 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 40.8082 a.u. unit-cell volume = 94606.1144 (a.u.)^3 number of atoms/cell = 100 number of atomic types = 3 number of electrons = 950.00 number of Kohn-Sham states= 475 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 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)= 40.808209 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.607481 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.622091 ) PseudoPot. # 1 for Tl read from file: ../../pseudo/Tl_ONCV_PBE_sr.upf MD5 check sum: 2327803aa3aeabd68fb087c3154a7915 Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2032 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 PseudoPot. # 2 for S read from file: ../../pseudo/S_ONCV_PBE_sr.upf MD5 check sum: 349606e8212f885553119adf97947dd6 Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1146 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 3 for Se read from file: ../../pseudo/Se_ONCV_PBE_sr.upf MD5 check sum: 2ac4a431aa183378badc4bf9a179d5fb Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1214 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) S 6.00 32.06600 S ( 1.00) Se 6.00 78.96000 Se( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Se tau( 1) = ( -0.0000000 0.1154701 0.7558026 ) 2 Tl tau( 2) = ( 0.1000000 0.0577350 0.6852689 ) 3 Tl tau( 3) = ( 0.1000000 0.0577350 0.9250114 ) 4 S tau( 4) = ( 0.0004631 0.1150070 0.8603575 ) 5 Se tau( 5) = ( 0.2000000 0.1154701 0.7558026 ) 6 Tl tau( 6) = ( 0.3000000 0.0577350 0.6852689 ) 7 Tl tau( 7) = ( 0.3000000 0.0577350 0.9250114 ) 8 S tau( 8) = ( 0.2000000 0.1154701 0.8603575 ) 9 Se tau( 9) = ( 0.4000000 0.1154701 0.7558026 ) 10 Tl tau( 10) = ( 0.5000000 0.0577350 0.6852689 ) 11 Tl tau( 11) = ( 0.5000000 0.0577350 0.9250114 ) 12 S tau( 12) = ( 0.4000000 0.1154701 0.8603575 ) 13 Se tau( 13) = ( 0.6000000 0.1154701 0.7558026 ) 14 Tl tau( 14) = ( 0.7000000 0.0577350 0.6852689 ) 15 Tl tau( 15) = ( 0.7000000 0.0577350 0.9250114 ) 16 S tau( 16) = ( 0.6000000 0.1154701 0.8603575 ) 17 Se tau( 17) = ( 0.8000000 0.1154701 0.7558026 ) 18 Tl tau( 18) = ( 0.9000000 0.0577350 0.6852689 ) 19 Tl tau( 19) = ( 0.9000000 0.0577350 0.9250114 ) 20 S tau( 20) = ( 0.8000000 0.1154701 0.8603575 ) 21 Se tau( 21) = ( -0.1000000 0.2886751 0.7558026 ) 22 Tl tau( 22) = ( 0.0000000 0.2309401 0.6852689 ) 23 Tl tau( 23) = ( 0.0000000 0.2309401 0.9250114 ) 24 S tau( 24) = ( -0.1000000 0.2886751 0.8603575 ) 25 Se tau( 25) = ( 0.1000000 0.2886751 0.7558026 ) 26 Tl tau( 26) = ( 0.2000000 0.2309401 0.6852689 ) 27 Tl tau( 27) = ( 0.2000000 0.2309401 0.9250114 ) 28 S tau( 28) = ( 0.1000000 0.2886751 0.8603575 ) 29 Se tau( 29) = ( 0.3000000 0.2886751 0.7558026 ) 30 Tl tau( 30) = ( 0.4000000 0.2309401 0.6852689 ) 31 Tl tau( 31) = ( 0.4000000 0.2309401 0.9250114 ) 32 S tau( 32) = ( 0.3000000 0.2886751 0.8603575 ) 33 Se tau( 33) = ( 0.5000000 0.2886751 0.7558026 ) 34 Tl tau( 34) = ( 0.6000000 0.2309401 0.6852689 ) 35 Tl tau( 35) = ( 0.6000000 0.2309401 0.9250114 ) 36 S tau( 36) = ( 0.5000000 0.2886751 0.8603575 ) 37 Se tau( 37) = ( 0.7000000 0.2886751 0.7558026 ) 38 Tl tau( 38) = ( 0.8000000 0.2309401 0.6852689 ) 39 Tl tau( 39) = ( 0.8000000 0.2309401 0.9250114 ) 40 S tau( 40) = ( 0.7000000 0.2886751 0.8603575 ) 41 Se tau( 41) = ( -0.2000000 0.4618802 0.7558026 ) 42 Tl tau( 42) = ( -0.1000000 0.4041452 0.6852689 ) 43 Tl tau( 43) = ( -0.1000000 0.4041452 0.9250114 ) 44 S tau( 44) = ( -0.2000000 0.4618802 0.8603575 ) 45 Se tau( 45) = ( -0.0000000 0.4618802 0.7558026 ) 46 Tl tau( 46) = ( 0.1000000 0.4041452 0.6852689 ) 47 Tl tau( 47) = ( 0.1000000 0.4041452 0.9250114 ) 48 S tau( 48) = ( -0.0000000 0.4618802 0.8603575 ) 49 Se tau( 49) = ( 0.2000000 0.4618802 0.7558026 ) 50 Tl tau( 50) = ( 0.3000000 0.4041452 0.6852689 ) 51 Tl tau( 51) = ( 0.3000000 0.4041452 0.9250114 ) 52 S tau( 52) = ( 0.2000000 0.4618802 0.8603575 ) 53 Se tau( 53) = ( 0.4000000 0.4618802 0.7558026 ) 54 Tl tau( 54) = ( 0.5000000 0.4041452 0.6852689 ) 55 Tl tau( 55) = ( 0.5000000 0.4041452 0.9250114 ) 56 S tau( 56) = ( 0.4000000 0.4618802 0.8603575 ) 57 Se tau( 57) = ( 0.6000000 0.4618802 0.7558026 ) 58 Tl tau( 58) = ( 0.7000000 0.4041452 0.6852689 ) 59 Tl tau( 59) = ( 0.7000000 0.4041452 0.9250114 ) 60 S tau( 60) = ( 0.6000000 0.4618802 0.8603575 ) 61 Se tau( 61) = ( -0.3000000 0.6350853 0.7558026 ) 62 Tl tau( 62) = ( -0.2000000 0.5773503 0.6852689 ) 63 Tl tau( 63) = ( -0.2000000 0.5773503 0.9250114 ) 64 S tau( 64) = ( -0.3000000 0.6350853 0.8603575 ) 65 Se tau( 65) = ( -0.1000000 0.6350853 0.7558026 ) 66 Tl tau( 66) = ( 0.0000000 0.5773503 0.6852689 ) 67 Tl tau( 67) = ( 0.0000000 0.5773503 0.9250114 ) 68 S tau( 68) = ( -0.1000000 0.6350853 0.8603575 ) 69 Se tau( 69) = ( 0.1000000 0.6350853 0.7558026 ) 70 Tl tau( 70) = ( 0.2000000 0.5773503 0.6852689 ) 71 Tl tau( 71) = ( 0.2000000 0.5773503 0.9250114 ) 72 S tau( 72) = ( 0.1000000 0.6350853 0.8603575 ) 73 Se tau( 73) = ( 0.3000000 0.6350853 0.7558026 ) 74 Tl tau( 74) = ( 0.4000000 0.5773503 0.6852689 ) 75 Tl tau( 75) = ( 0.4000000 0.5773503 0.9250114 ) 76 S tau( 76) = ( 0.3000000 0.6350853 0.8603575 ) 77 Se tau( 77) = ( 0.5000000 0.6350853 0.7558026 ) 78 Tl tau( 78) = ( 0.6000000 0.5773503 0.6852689 ) 79 Tl tau( 79) = ( 0.6000000 0.5773503 0.9250114 ) 80 S tau( 80) = ( 0.5000000 0.6350853 0.8603575 ) 81 Se tau( 81) = ( -0.4000000 0.8082904 0.7558026 ) 82 Tl tau( 82) = ( -0.3000000 0.7505553 0.6852689 ) 83 Tl tau( 83) = ( -0.3000000 0.7505553 0.9250114 ) 84 S tau( 84) = ( -0.4000000 0.8082904 0.8603575 ) 85 Se tau( 85) = ( -0.2000000 0.8082904 0.7558026 ) 86 Tl tau( 86) = ( -0.1000000 0.7505553 0.6852689 ) 87 Tl tau( 87) = ( -0.1000000 0.7505553 0.9250114 ) 88 S tau( 88) = ( -0.2000000 0.8082904 0.8603575 ) 89 Se tau( 89) = ( -0.0000000 0.8082904 0.7558026 ) 90 Tl tau( 90) = ( 0.1000000 0.7505553 0.6852689 ) 91 Tl tau( 91) = ( 0.1000000 0.7505553 0.9250114 ) 92 S tau( 92) = ( -0.0000000 0.8082904 0.8603575 ) 93 Se tau( 93) = ( 0.2000000 0.8082904 0.7558026 ) 94 Tl tau( 94) = ( 0.3000000 0.7505553 0.6852689 ) 95 Tl tau( 95) = ( 0.3000000 0.7505553 0.9250114 ) 96 S tau( 96) = ( 0.2000000 0.8082904 0.8603575 ) 97 Se tau( 97) = ( 0.4000000 0.8082904 0.7558026 ) 98 Tl tau( 98) = ( 0.5000000 0.7505553 0.6852689 ) 99 Tl tau( 99) = ( 0.5000000 0.7505553 0.9250114 ) 100 S tau( 100) = ( 0.4000000 0.8082904 0.8603575 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 6390143 G-vectors FFT dimensions: ( 270, 270, 432) Estimated max dynamical RAM per process > 3.78 GB Estimated total dynamical RAM > 60.47 GB Initial potential from superposition of free atoms starting charge 949.7482, renormalised to 950.0000 negative rho (up, down): 3.405E-04 0.000E+00 Starting wfcs are 650 randomized atomic wfcs total cpu time spent up to now is 90.4 secs Self-consistent Calculation iteration # 1 ecut= 100.00 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 = 4.86E-04, avg # of iterations = 4.0 total cpu time spent up to now is 456.1 secs total energy = -5773.99656152 Ry estimated scf accuracy < 5.06663977 Ry iteration # 2 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 5.0 total cpu time spent up to now is 702.1 secs total energy = -5772.01337283 Ry estimated scf accuracy < 22.91614272 Ry iteration # 3 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 5.0 total cpu time spent up to now is 938.8 secs total energy = -5775.89535343 Ry estimated scf accuracy < 2.82519747 Ry iteration # 4 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 4.0 total cpu time spent up to now is 1151.9 secs total energy = -5776.27402002 Ry estimated scf accuracy < 1.00227838 Ry iteration # 5 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1324.8 secs total energy = -5776.38666659 Ry estimated scf accuracy < 0.06198461 Ry iteration # 6 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.52E-06, avg # of iterations = 5.0 total cpu time spent up to now is 1547.0 secs total energy = -5776.40843244 Ry estimated scf accuracy < 0.02424939 Ry iteration # 7 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1716.4 secs total energy = -5776.41004489 Ry estimated scf accuracy < 0.00434723 Ry iteration # 8 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 4.0 total cpu time spent up to now is 1923.9 secs total energy = -5776.41080494 Ry estimated scf accuracy < 0.00095187 Ry iteration # 9 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2100.1 secs total energy = -5776.41080895 Ry estimated scf accuracy < 0.00041518 Ry iteration # 10 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2267.7 secs total energy = -5776.41084927 Ry estimated scf accuracy < 0.00004274 Ry iteration # 11 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2480.9 secs total energy = -5776.41085979 Ry estimated scf accuracy < 0.00001131 Ry iteration # 12 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2662.0 secs total energy = -5776.41086035 Ry estimated scf accuracy < 0.00000306 Ry iteration # 13 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2827.7 secs total energy = -5776.41086062 Ry estimated scf accuracy < 0.00000035 Ry iteration # 14 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 6.0 total cpu time spent up to now is 3053.8 secs total energy = -5776.41086072 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 6.0 total cpu time spent up to now is 3233.0 secs total energy = -5776.41086072 Ry estimated scf accuracy < 0.00000014 Ry iteration # 16 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 5.0 total cpu time spent up to now is 3416.8 secs total energy = -5776.41086072 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.78E-12, avg # of iterations = 5.0 total cpu time spent up to now is 3622.3 secs total energy = -5776.41086072 Ry estimated scf accuracy < 6.1E-09 Ry iteration # 18 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.46E-13, avg # of iterations = 5.0 total cpu time spent up to now is 3813.5 secs total energy = -5776.41086072 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 19 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.27E-13, avg # of iterations = 7.0 total cpu time spent up to now is 3995.2 secs total energy = -5776.41086072 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 20 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.80E-13, avg # of iterations = 4.0 total cpu time spent up to now is 4173.1 secs total energy = -5776.41086072 Ry estimated scf accuracy < 3.9E-10 Ry iteration # 21 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 4336.0 secs total energy = -5776.41086072 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 22 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 4500.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (798615 PWs) bands (ev): -16.3510 -16.3358 -16.3262 -16.2971 -16.2963 -16.2731 -16.2718 -16.2695 -16.2678 -16.2252 -16.2215 -16.2177 -16.2126 -16.1867 -16.1863 -16.1840 -16.1826 -16.1815 -16.1809 -16.1786 -16.1772 -16.1503 -16.1499 -16.1485 -16.1453 -14.0740 -14.0690 -14.0673 -14.0648 -14.0310 -14.0300 -14.0124 -14.0107 -14.0081 -14.0057 -14.0034 -13.9974 -13.9804 -13.9801 -13.9605 -13.9343 -13.9314 -13.9303 -13.9141 -13.9135 -13.9000 -13.8991 -13.8674 -13.8600 -13.8310 -13.4015 -13.4003 -13.3758 -13.3735 -13.3704 -13.3685 -13.3642 -13.3631 -13.3622 -13.3604 -13.3591 -13.3564 -13.3525 -13.3507 -13.3486 -13.3473 -13.3415 -13.3411 -13.3403 -13.3393 -13.3386 -13.3338 -13.3327 -13.3268 -13.3237 -13.3236 -13.3214 -13.3208 -13.3187 -13.3182 -13.3168 -13.3163 -13.3147 -13.3131 -13.3121 -13.3103 -13.3095 -13.3067 -13.3064 -13.3042 -13.3029 -13.3025 -13.3013 -13.3009 -13.2998 -13.2981 -13.2976 -13.2972 -13.2952 -13.2942 -13.2933 -13.2901 -13.2897 -13.2891 -13.2878 -13.2874 -13.2864 -13.2859 -13.2857 -13.2844 -13.2839 -13.2817 -13.2804 -13.2802 -13.2795 -13.2774 -13.2768 -13.2750 -13.2744 -13.2729 -13.2726 -13.2720 -13.2714 -13.2700 -13.2692 -13.2686 -13.2681 -13.2670 -13.2654 -13.2652 -13.2644 -13.2639 -13.2628 -13.2614 -13.2595 -13.2576 -13.2552 -13.2538 -13.2526 -13.2516 -13.2506 -13.2493 -13.2481 -13.2474 -13.2470 -13.2469 -13.2450 -13.2438 -13.2427 -13.2418 -13.2390 -13.2368 -13.2360 -13.2354 -13.2323 -13.2316 -13.2302 -13.2287 -13.2284 -13.2277 -13.2277 -13.2271 -13.2262 -13.2242 -13.2222 -13.2208 -13.2190 -13.2186 -13.2170 -13.2158 -13.2139 -13.2123 -13.2116 -13.2110 -13.2103 -13.2035 -13.2021 -13.2016 -13.1985 -13.1976 -13.1950 -13.1914 -13.1901 -13.1887 -13.1885 -13.1868 -13.1851 -13.1845 -13.1817 -13.1813 -13.1808 -13.1804 -13.1775 -13.1754 -13.1731 -13.1659 -13.1653 -13.1616 -13.1600 -13.1589 -13.1522 -13.1500 -13.1476 -13.1391 -13.1321 -13.1306 -13.1274 -13.1255 -13.1236 -13.1197 -13.1189 -13.1156 -13.1126 -13.1065 -13.1021 -13.1001 -13.0966 -13.0876 -13.0842 -13.0725 -13.0688 -13.0675 -13.0626 -13.0497 -13.0445 -13.0432 -13.0275 -13.0174 -13.0068 -13.0000 -12.9962 -12.9925 -12.9822 -12.9443 -12.9376 -12.9353 -12.9350 -12.9283 -12.9275 -12.9121 -12.9110 -12.8987 -12.8940 -12.8931 -12.8685 -12.8630 -12.8627 -12.8605 -12.8480 -12.8334 -12.8291 -12.8166 -12.7966 -12.7810 -12.7789 -12.7599 -12.7503 -12.7453 -12.7423 -12.7201 -12.7195 -12.7165 -12.7118 -12.7104 -12.6693 -12.6595 -12.6574 -12.6331 -12.6219 -12.6151 -12.5692 -12.5586 -12.5081 -12.5076 -12.5043 -12.4712 -12.4429 -12.4422 -12.3951 -12.3936 -12.3927 -12.3783 -12.3713 -12.3596 -12.3575 -12.3376 -12.3061 -12.3037 -12.3032 -12.3002 -12.2394 -12.2379 -12.2007 -12.1913 -12.1497 -12.1445 -11.8618 -11.7931 -11.6348 -11.6274 -8.7847 -8.6563 -8.6559 -8.6436 -8.6429 -8.6399 -8.6383 -8.4553 -8.4485 -8.4300 -8.4258 -8.4204 -8.4185 -8.3540 -8.3530 -8.3456 -8.3453 -8.3445 -8.3437 -8.2038 -8.2030 -8.1948 -8.1941 -8.1914 -8.1911 -7.7334 -7.7315 -7.7194 -7.7182 -7.7158 -7.7147 -7.6062 -7.6050 -7.6042 -7.6041 -7.5965 -7.5956 -7.5279 -7.5237 -7.4739 -7.4706 -7.4452 -7.4440 -7.1156 -7.1149 -7.0976 -7.0964 -7.0908 -7.0899 -6.9092 -6.6278 -6.6252 -6.6099 -6.6094 -6.5990 -6.5949 -6.5303 -6.5300 -6.5161 -6.5151 -6.5148 -6.5146 -6.3128 -6.3034 -6.2577 -6.2572 -6.2468 -6.2420 -5.6178 -5.6167 -5.6035 -5.5976 -5.5255 -5.5248 -5.5197 -5.5196 -5.5033 -5.4964 -5.4959 -5.4950 -5.4649 -5.4514 -5.2861 -5.2595 -5.2545 -5.2004 -4.9790 -4.9625 -4.9333 -4.9320 -4.9063 -4.8905 -4.6236 -4.6226 -4.6055 -4.6051 -4.6003 -4.5980 -4.4144 -4.4122 -4.4116 -4.1809 -4.1787 -4.1758 -4.1703 -4.1592 -4.1582 -4.1553 -4.1534 -4.1377 -4.1366 -4.1038 -4.1031 -4.0544 -4.0530 -4.0515 -4.0508 -4.0501 -4.0406 -4.0356 -4.0328 -4.0288 -4.0175 -4.0164 -4.0157 -3.9791 -3.9767 -3.9511 -3.9476 -3.9461 -3.9455 -3.8683 -3.8635 -3.7083 -3.7003 -3.6707 -3.6577 -3.3002 -3.2981 -3.2603 -3.2589 -3.2284 -3.2252 -3.2238 -3.2234 -3.2081 -3.2069 -3.1839 -3.1825 -3.1682 -3.1680 -3.1596 -3.1589 -3.0948 -3.0943 -3.0877 -3.0792 -3.0779 -3.0771 -3.0459 -3.0426 -2.8141 -2.8132 -2.8023 -2.8020 -2.7980 -2.7960 -2.5349 -2.5327 -2.5029 -2.4992 -2.4641 -2.4591 -2.4500 -2.4490 highest occupied level (ev): -2.4490 ! total energy = -5776.41086072 Ry estimated scf accuracy < 1.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -53209.80063301 Ry hartree contribution = 26795.76119276 Ry xc contribution = -855.34402105 Ry ewald contribution = 21492.97260058 Ry convergence has been achieved in 22 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 3 force = -0.00323675 -0.00241275 -0.00366935 atom 2 type 1 force = -0.02651196 -0.03380180 -0.00428006 atom 3 type 1 force = -0.02373534 -0.03585537 0.00586113 atom 4 type 2 force = -0.01337867 -0.00974082 0.00545605 atom 5 type 3 force = -0.00159585 -0.00039394 -0.00375710 atom 6 type 1 force = 0.00698364 0.00294503 -0.00390086 atom 7 type 1 force = 0.00424619 0.00442260 0.00570757 atom 8 type 2 force = -0.00924320 -0.01104865 0.00452048 atom 9 type 3 force = 0.00041908 -0.00001057 -0.00330482 atom 10 type 1 force = 0.00711446 0.01333801 -0.00671405 atom 11 type 1 force = 0.00741756 0.01621481 0.00412457 atom 12 type 2 force = 0.02196769 0.02161685 0.00334065 atom 13 type 3 force = -0.00461905 -0.00306681 -0.00395005 atom 14 type 1 force = 0.00052048 0.00709002 -0.00815492 atom 15 type 1 force = 0.00207298 0.00791009 0.00349409 atom 16 type 2 force = -0.02140551 -0.01487041 0.00558107 atom 17 type 3 force = 0.00163422 0.00145735 -0.00349751 atom 18 type 1 force = 0.01481223 0.01361647 -0.00522081 atom 19 type 1 force = 0.01421759 0.01419229 0.00602223 atom 20 type 2 force = 0.02177034 0.01797601 0.00416880 atom 21 type 3 force = 0.00133562 0.00055137 -0.00361532 atom 22 type 1 force = -0.00567042 -0.00768827 -0.00356682 atom 23 type 1 force = -0.00510314 -0.00228785 0.00440111 atom 24 type 2 force = 0.02161924 0.01747003 0.00331047 atom 25 type 3 force = -0.00374982 -0.00304843 -0.00360405 atom 26 type 1 force = -0.00493308 -0.00089107 -0.00817152 atom 27 type 1 force = -0.00349690 -0.00133632 0.00456911 atom 28 type 2 force = -0.01756198 -0.01838776 0.00352434 atom 29 type 3 force = -0.00138162 -0.00024247 -0.00394144 atom 30 type 1 force = 0.02912274 0.03088320 -0.00509341 atom 31 type 1 force = 0.02876963 0.03246177 0.00406251 atom 32 type 2 force = 0.00964595 0.01749141 0.00253609 atom 33 type 3 force = 0.00018996 -0.00016111 -0.00344939 atom 34 type 1 force = -0.01950517 -0.01707077 -0.00482996 atom 35 type 1 force = -0.01664061 -0.01490412 0.00340086 atom 36 type 2 force = 0.00631005 0.00332668 0.00375780 atom 37 type 3 force = -0.00414196 -0.00342014 -0.00380838 atom 38 type 1 force = 0.00346901 -0.00460044 -0.00288474 atom 39 type 1 force = 0.00281063 -0.00513064 0.00755506 atom 40 type 2 force = -0.02073692 -0.02592947 0.00304811 atom 41 type 3 force = -0.00189604 0.00055506 -0.00338761 atom 42 type 1 force = 0.02694297 0.02065484 -0.00562345 atom 43 type 1 force = 0.02686951 0.01975475 0.00497109 atom 44 type 2 force = 0.00783022 0.01551902 0.00341943 atom 45 type 3 force = -0.00097877 -0.00206056 -0.00364458 atom 46 type 1 force = -0.00820129 0.00542081 -0.00708071 atom 47 type 1 force = -0.00803629 0.00586954 0.00320062 atom 48 type 2 force = 0.00387784 -0.00232968 0.00308154 atom 49 type 3 force = -0.00137765 -0.00066713 -0.00405733 atom 50 type 1 force = 0.01129060 0.01206139 -0.00364969 atom 51 type 1 force = 0.01141676 0.01117353 0.00530323 atom 52 type 2 force = -0.00793881 -0.00259731 0.00611696 atom 53 type 3 force = -0.00172448 -0.00164278 -0.00337494 atom 54 type 1 force = -0.00630562 -0.01795633 -0.00426408 atom 55 type 1 force = -0.00572903 -0.01357647 0.00791380 atom 56 type 2 force = 0.00705759 0.00285441 0.00345221 atom 57 type 3 force = -0.00127896 -0.00189146 -0.00413302 atom 58 type 1 force = -0.01897926 -0.01913633 -0.00535830 atom 59 type 1 force = -0.01955741 -0.01824579 0.00525534 atom 60 type 2 force = -0.01228675 -0.01819029 0.00552416 atom 61 type 3 force = -0.00246033 -0.00206223 -0.00415690 atom 62 type 1 force = 0.02257690 0.03205969 -0.00471038 atom 63 type 1 force = 0.02223999 0.03141530 0.00440940 atom 64 type 2 force = -0.00694405 -0.00552259 0.00627272 atom 65 type 3 force = 0.00037309 0.00090577 -0.00349428 atom 66 type 1 force = -0.00005448 -0.00074215 -0.00590814 atom 67 type 1 force = 0.00335002 0.00374729 0.00404477 atom 68 type 2 force = 0.01760357 0.02222390 0.00302180 atom 69 type 3 force = -0.00377915 -0.00352908 -0.00357999 atom 70 type 1 force = -0.02106381 -0.02809613 -0.00482069 atom 71 type 1 force = -0.02205427 -0.02441166 0.00702498 atom 72 type 2 force = -0.02220787 -0.02980963 0.00393379 atom 73 type 3 force = 0.00009844 0.00115654 -0.00377481 atom 74 type 1 force = 0.01042767 0.00310742 -0.00348817 atom 75 type 1 force = 0.01160822 0.00193862 0.00464504 atom 76 type 2 force = 0.01182061 0.01401767 0.00478522 atom 77 type 3 force = -0.00183416 -0.00121241 -0.00319033 atom 78 type 1 force = -0.01072932 -0.00405726 -0.00838977 atom 79 type 1 force = -0.01096157 -0.00399924 0.00263334 atom 80 type 2 force = -0.00040043 -0.00117423 0.00155400 atom 81 type 3 force = -0.00238463 -0.00128677 -0.00353431 atom 82 type 1 force = -0.01003421 -0.01487159 -0.00562672 atom 83 type 1 force = -0.00965002 -0.00856250 0.00455338 atom 84 type 2 force = -0.01536651 -0.01159304 0.00352636 atom 85 type 3 force = -0.00074147 -0.00169757 -0.00362064 atom 86 type 1 force = 0.00671750 -0.00371154 -0.00305378 atom 87 type 1 force = 0.00681005 -0.00579501 0.00889972 atom 88 type 2 force = 0.00968840 -0.00343894 0.00331941 atom 89 type 3 force = -0.00158649 -0.00066857 -0.00394956 atom 90 type 1 force = -0.02343717 -0.02531632 -0.00455547 atom 91 type 1 force = -0.02178838 -0.02578353 0.00284907 atom 92 type 2 force = -0.00744860 -0.00061843 0.00394428 atom 93 type 3 force = -0.00208350 -0.00157507 -0.00341469 atom 94 type 1 force = 0.02028581 0.02144455 -0.00507040 atom 95 type 1 force = 0.01781154 0.02236560 0.00649689 atom 96 type 2 force = -0.00388019 -0.01075279 0.00292315 atom 97 type 3 force = -0.00068632 -0.00124628 -0.00407007 atom 98 type 1 force = 0.01072328 0.02077441 -0.00563979 atom 99 type 1 force = 0.01351979 0.02358895 0.00334434 atom 100 type 2 force = 0.01512555 0.02055563 0.00317508 Total force = 0.200673 Total SCF correction = 0.000022 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -9.55 -0.00012406 -0.00000019 0.00000065 -18.25 -0.03 0.10 -0.00000019 -0.00008388 0.00000076 -0.03 -12.34 0.11 0.00000065 0.00000076 0.00001316 0.10 0.11 1.94 Writing all to output data dir ./tmp_110/relax.save/ init_run : 88.57s CPU 90.28s WALL ( 1 calls) electrons : 4379.95s CPU 4410.40s WALL ( 1 calls) forces : 39.84s CPU 40.74s WALL ( 1 calls) stress : 1080.40s CPU 1087.16s WALL ( 1 calls) Called by init_run: wfcinit : 70.10s CPU 71.39s WALL ( 1 calls) potinit : 10.80s CPU 11.08s WALL ( 1 calls) hinit0 : 3.77s CPU 3.85s WALL ( 1 calls) Called by electrons: c_bands : 3747.59s CPU 3773.60s WALL ( 23 calls) sum_band : 580.29s CPU 582.36s WALL ( 23 calls) v_of_rho : 39.18s CPU 41.44s WALL ( 23 calls) mix_rho : 13.21s CPU 13.33s WALL ( 23 calls) Called by c_bands: init_us_2 : 51.07s CPU 51.86s WALL ( 47 calls) init_us_2:cp : 51.07s CPU 51.86s WALL ( 47 calls) regterg : 3471.86s CPU 3496.98s WALL ( 23 calls) Called by *egterg: rdiaghg : 6.83s CPU 6.97s WALL ( 120 calls) h_psi : 2849.33s CPU 2858.61s WALL ( 122 calls) g_psi : 6.65s CPU 6.67s WALL ( 98 calls) Called by h_psi: h_psi:calbec : 431.78s CPU 433.02s WALL ( 122 calls) vloc_psi : 1964.94s CPU 1971.83s WALL ( 122 calls) add_vuspsi : 438.20s CPU 439.31s WALL ( 122 calls) General routines calbec : 466.06s CPU 467.41s WALL ( 127 calls) fft : 31.79s CPU 32.43s WALL ( 191 calls) ffts : 2.79s CPU 2.81s WALL ( 23 calls) fftw : 1810.93s CPU 1817.81s WALL ( 33242 calls) Parallel routines PWSCF : 1h33m CPU 1h34m WALL This run was terminated on: 13:48:13 22May2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=