Program PHONON v.6.8 starts on 26Oct2023 at 18:23:10 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 & OpenMP), running on 24 processor cores Number of MPI processes: 24 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 178402 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Run is not recoverable starting from scratch Reading xml data from directory: ./out/AsSbS3.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= VDW-DF-OBK8 ( 1 4 23 0 1 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 409 204 54 68977 24379 3354 Max 410 205 55 68989 24389 3364 Sum 9839 4915 1313 1655673 585227 80641 Using Slab Decomposition negative rho (up, down): 3.439E-04 0.000E+00 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Reading collected, re-writing distributed wavefunctions Dynamical matrices for ( 3, 4, 1) uniform grid of q-points ( 7 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.000034799 0.334854409 -0.000680312 3 0.000069599 -0.669708817 0.001360623 4 0.332964405 0.003265605 0.063106541 5 0.332929606 0.338120013 0.062426229 6 0.333034004 -0.666443212 0.064467164 7 0.332999205 -0.331588804 0.063786852 Calculation of q = 0.0000000 0.0000000 0.0000000 Ph bravais-lattice index = 0 lattice parameter (alat) = 22.7469 a.u. unit-cell volume = 17126.3744 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 3 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 320.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= VDW-DF-OBK8 ( 1 4 23 0 1 0 0) celldm(1)= 22.74692 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) = ( 1.0000 0.0001 0.0059 ) a(2) = ( -0.0071 0.7466 -0.0014 ) a(3) = ( -0.3690 0.0039 1.9469 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.9989 0.0098 0.1893 ) b(2) = ( -0.0001 1.3394 -0.0027 ) b(3) = ( -0.0030 0.0009 0.5131 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 As 74.9216 tau( 1) = ( 0.04386 0.27728 0.11253 ) 2 As 74.9216 tau( 2) = ( 0.17065 0.54162 0.07533 ) 3 As 74.9216 tau( 3) = ( -0.06280 0.17812 0.62659 ) 4 As 74.9216 tau( 4) = ( 0.44250 0.20274 0.63111 ) 5 As 74.9216 tau( 5) = ( 0.67845 0.57591 0.08123 ) 6 As 74.9216 tau( 6) = ( 0.75382 0.70162 0.50130 ) 7 As 74.9216 tau( 7) = ( 0.87001 0.05019 0.21299 ) 8 As 74.9216 tau( 8) = ( 0.64260 0.39576 0.31859 ) 9 Sb 121.7600 tau( 9) = ( 0.06107 0.65216 0.60432 ) 10 Sb 121.7600 tau( 10) = ( 0.56562 0.47751 0.60657 ) 11 Sb 121.7600 tau( 11) = ( 0.56086 0.10636 0.10195 ) 12 Sb 121.7600 tau( 12) = ( 0.35352 0.32677 0.21951 ) 13 Sb 121.7600 tau( 13) = ( 0.25450 0.42277 0.48905 ) 14 Sb 121.7600 tau( 14) = ( 0.47601 0.00903 0.37982 ) 15 Sb 121.7600 tau( 15) = ( -0.04536 0.37299 0.38361 ) 16 Sb 121.7600 tau( 16) = ( 0.14722 0.74509 0.32130 ) 17 S 32.0650 tau( 17) = ( -0.00420 0.46386 0.11158 ) 18 S 32.0650 tau( 18) = ( 0.11465 0.10794 0.59668 ) 19 S 32.0650 tau( 19) = ( 0.61736 0.27740 0.60144 ) 20 S 32.0650 tau( 20) = ( 0.50363 0.65101 0.10494 ) 21 S 32.0650 tau( 21) = ( 0.11695 0.26645 0.29264 ) 22 S 32.0650 tau( 22) = ( -0.01232 0.64162 0.40873 ) 23 S 32.0650 tau( 23) = ( 0.49441 0.48683 0.40834 ) 24 S 32.0650 tau( 24) = ( 0.63423 0.11650 0.29632 ) 25 S 32.0650 tau( 25) = ( 0.24293 0.56959 0.25023 ) 26 S 32.0650 tau( 26) = ( 0.86684 0.19467 0.45650 ) 27 S 32.0650 tau( 27) = ( 0.37535 0.18052 0.45277 ) 28 S 32.0650 tau( 28) = ( 0.73982 0.55502 0.26199 ) 29 S 32.0650 tau( 29) = ( 0.26935 0.38054 0.03648 ) 30 S 32.0650 tau( 30) = ( 0.84152 0.01088 0.67005 ) 31 S 32.0650 tau( 31) = ( 0.34278 0.36503 0.67008 ) 32 S 32.0650 tau( 32) = ( 0.77972 0.74019 0.04570 ) 33 S 32.0650 tau( 33) = ( 0.35688 0.12674 0.16051 ) 34 S 32.0650 tau( 34) = ( 0.76662 0.51249 0.54883 ) 35 S 32.0650 tau( 35) = ( 0.26425 0.62433 0.54360 ) 36 S 32.0650 tau( 36) = ( 0.85746 0.24048 0.16581 ) 37 S 32.0650 tau( 37) = ( 0.55390 0.36858 0.15069 ) 38 S 32.0650 tau( 38) = ( 0.57144 0.73659 0.56191 ) 39 S 32.0650 tau( 39) = ( 0.05932 0.39188 0.56365 ) 40 S 32.0650 tau( 40) = ( 0.04962 0.01554 0.14102 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 2 Sym.Ops. (with q -> -q+G ) G cutoff = 4194.0668 ( 68986 G-vectors) FFT grid: (135,100,270) G cutoff = 2097.0334 ( 24389 G-vectors) smooth grid: ( 96, 72,192) number of k points= 7 PseudoPot. # 1 for As read from file: ./As.pbe-n-rrkjus_psl.0.2.UPF MD5 check sum: 767315de957beeeb34f87d97bf945c8f Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1209 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: ./s_pbe_v1.4.uspp.F.UPF MD5 check sum: 88d86576ff6df21479756cfb9bdac1df Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 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 8 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 PseudoPot. # 3 for Sb read from file: ./sb_pbe_v1.4.uspp.F.UPF MD5 check sum: 9bc50dfb53373b713f5709b9110fe27f Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 8 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 Mode symmetry, C_1 (1) point group: Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 120 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Representation 7 1 modes - To be done Representation 8 1 modes - To be done Representation 9 1 modes - To be done Representation 10 1 modes - To be done Representation 11 1 modes - To be done Representation 12 1 modes - To be done Representation 13 1 modes - To be done Representation 14 1 modes - To be done Representation 15 1 modes - To be done Representation 16 1 modes - To be done Representation 17 1 modes - To be done Representation 18 1 modes - To be done Representation 19 1 modes - To be done Representation 20 1 modes - To be done Representation 21 1 modes - To be done Representation 22 1 modes - To be done Representation 23 1 modes - To be done Representation 24 1 modes - To be done Representation 25 1 modes - To be done Representation 26 1 modes - To be done Representation 27 1 modes - To be done Representation 28 1 modes - To be done Representation 29 1 modes - To be done Representation 30 1 modes - To be done Representation 31 1 modes - To be done Representation 32 1 modes - To be done Representation 33 1 modes - To be done Representation 34 1 modes - To be done Representation 35 1 modes - To be done Representation 36 1 modes - To be done Representation 37 1 modes - To be done Representation 38 1 modes - To be done Representation 39 1 modes - To be done Representation 40 1 modes - To be done Representation 41 1 modes - To be done Representation 42 1 modes - To be done Representation 43 1 modes - To be done Representation 44 1 modes - To be done Representation 45 1 modes - To be done Representation 46 1 modes - To be done Representation 47 1 modes - To be done Representation 48 1 modes - To be done Representation 49 1 modes - To be done Representation 50 1 modes - To be done Representation 51 1 modes - To be done Representation 52 1 modes - To be done Representation 53 1 modes - To be done Representation 54 1 modes - To be done Representation 55 1 modes - To be done Representation 56 1 modes - To be done Representation 57 1 modes - To be done Representation 58 1 modes - To be done Representation 59 1 modes - To be done Representation 60 1 modes - To be done Representation 61 1 modes - To be done Representation 62 1 modes - To be done Representation 63 1 modes - To be done Representation 64 1 modes - To be done Representation 65 1 modes - To be done Representation 66 1 modes - To be done Representation 67 1 modes - To be done Representation 68 1 modes - To be done Representation 69 1 modes - To be done Representation 70 1 modes - To be done Representation 71 1 modes - To be done Representation 72 1 modes - To be done Representation 73 1 modes - To be done Representation 74 1 modes - To be done Representation 75 1 modes - To be done Representation 76 1 modes - To be done Representation 77 1 modes - To be done Representation 78 1 modes - To be done Representation 79 1 modes - To be done Representation 80 1 modes - To be done Representation 81 1 modes - To be done Representation 82 1 modes - To be done Representation 83 1 modes - To be done Representation 84 1 modes - To be done Representation 85 1 modes - To be done Representation 86 1 modes - To be done Representation 87 1 modes - To be done Representation 88 1 modes - To be done Representation 89 1 modes - To be done Representation 90 1 modes - To be done Representation 91 1 modes - To be done Representation 92 1 modes - To be done Representation 93 1 modes - To be done Representation 94 1 modes - To be done Representation 95 1 modes - To be done Representation 96 1 modes - To be done Representation 97 1 modes - To be done Representation 98 1 modes - To be done Representation 99 1 modes - To be done Representation 100 1 modes - To be done Representation 101 1 modes - To be done Representation 102 1 modes - To be done Representation 103 1 modes - To be done Representation 104 1 modes - To be done Representation 105 1 modes - To be done Representation 106 1 modes - To be done Representation 107 1 modes - To be done Representation 108 1 modes - To be done Representation 109 1 modes - To be done Representation 110 1 modes - To be done Representation 111 1 modes - To be done Representation 112 1 modes - To be done Representation 113 1 modes - To be done Representation 114 1 modes - To be done Representation 115 1 modes - To be done Representation 116 1 modes - To be done Representation 117 1 modes - To be done Representation 118 1 modes - To be done Representation 119 1 modes - To be done Representation 120 1 modes - To be done Alpha used in Ewald sum = 2.6000 negative rho (up, down): 3.439E-04 0.000E+00 PHONON : 51m24.26s CPU 51m47.72s WALL Electric Fields Calculation iter # 1 total cpu time : 3669.8 secs av.it.: 8.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.821E-02 iter # 2 total cpu time : 3824.2 secs av.it.: 9.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.362E+03 iter # 3 total cpu time : 3918.0 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.098E+01 iter # 4 total cpu time : 4021.1 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.249E+01 iter # 5 total cpu time : 4171.5 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.339E+02 iter # 6 total cpu time : 4322.6 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.274E+00 iter # 7 total cpu time : 4443.4 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.645E+02 iter # 8 total cpu time : 4577.7 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E+03 iter # 9 total cpu time : 4747.6 secs av.it.: 11.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.714E+03 iter # 10 total cpu time : 4906.7 secs av.it.: 10.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E+03 iter # 11 total cpu time : 5040.3 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.180E+03 iter # 12 total cpu time : 5218.6 secs av.it.: 12.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.498E+05 iter # 13 total cpu time : 5402.4 secs av.it.: 12.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.118E+06 iter # 14 total cpu time : 5589.9 secs av.it.: 13.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.731E+06 iter # 15 total cpu time : 5742.7 secs av.it.: 9.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.550E+06 iter # 16 total cpu time : 5922.6 secs av.it.: 12.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.956E+07 iter # 17 total cpu time : 6137.6 secs av.it.: 15.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.561E+08 iter # 18 total cpu time : 6370.4 secs av.it.: 17.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.135E+10 iter # 19 total cpu time : 6601.9 secs av.it.: 17.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.536E+10 iter # 20 total cpu time : 6820.9 secs av.it.: 16.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.097E+10 iter # 21 total cpu time : 7058.2 secs av.it.: 17.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.019E+11 iter # 22 total cpu time : 7327.6 secs av.it.: 20.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.982E+12 iter # 23 total cpu time : 7609.4 secs av.it.: 22.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.715E+13 iter # 24 total cpu time : 7916.6 secs av.it.: 24.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.480E+14 iter # 25 total cpu time : 8231.3 secs av.it.: 25.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.909E+14 iter # 26 total cpu time : 8537.5 secs av.it.: 24.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.564E+15 iter # 27 total cpu time : 8877.0 secs av.it.: 27.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.034E+15 iter # 28 total cpu time : 9225.6 secs av.it.: 28.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.370E+16 iter # 29 total cpu time : 9602.6 secs av.it.: 31.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.666E+17 iter # 30 total cpu time : 9992.5 secs av.it.: 32.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.191E+18 iter # 31 total cpu time : 10384.7 secs av.it.: 32.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.904E+19 iter # 32 total cpu time : 10796.2 secs av.it.: 34.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.356E+19 iter # 33 total cpu time : 11216.8 secs av.it.: 35.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.238E+20 iter # 34 total cpu time : 11656.4 secs av.it.: 37.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.419E+21 iter # 35 total cpu time : 12132.1 secs av.it.: 40.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.883E+22 iter # 36 total cpu time : 12621.8 secs av.it.: 41.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.951E+22 iter # 37 total cpu time : 13109.7 secs av.it.: 41.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.374E+23 iter # 38 total cpu time : 13609.2 secs av.it.: 43.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.484E+23 iter # 39 total cpu time : 14126.0 secs av.it.: 44.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.360E+24 iter # 40 total cpu time : 14683.6 secs av.it.: 48.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E+26 iter # 41 total cpu time : 15244.0 secs av.it.: 49.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.489E+26 iter # 42 total cpu time : 15807.0 secs av.it.: 49.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.954E+26 iter # 43 total cpu time : 16375.8 secs av.it.: 49.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.386E+27 iter # 44 total cpu time : 16964.3 secs av.it.: 51.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.525E+28 iter # 45 total cpu time : 17574.7 secs av.it.: 54.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.074E+29 iter # 46 total cpu time : 18213.7 secs av.it.: 56.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.333E+30 iter # 47 total cpu time : 18859.8 secs av.it.: 57.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.332E+30 iter # 48 total cpu time : 19513.4 secs av.it.: 57.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.111E+31 iter # 49 total cpu time : 20180.5 secs av.it.: 59.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.785E+31 iter # 50 total cpu time : 20871.3 secs av.it.: 61.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E+33 iter # 51 total cpu time : 21581.5 secs av.it.: 63.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.681E+33 iter # 52 total cpu time : 22300.1 secs av.it.: 64.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.581E+34 iter # 53 total cpu time : 23036.4 secs av.it.: 66.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.242E+35 iter # 54 total cpu time : 23779.1 secs av.it.: 66.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.050E+35 iter # 55 total cpu time : 24537.2 secs av.it.: 68.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.746E+36 iter # 56 total cpu time : 25311.4 secs av.it.: 69.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.156E+37 iter # 57 total cpu time : 26108.6 secs av.it.: 71.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.522E+38 iter # 58 total cpu time : 26920.6 secs av.it.: 73.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.334E+38 iter # 59 total cpu time : 27740.2 secs av.it.: 74.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.808E+39 iter # 60 total cpu time : 28574.3 secs av.it.: 75.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E+40 iter # 61 total cpu time : 29427.0 secs av.it.: 77.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.099E+40 iter # 62 total cpu time : 30302.8 secs av.it.: 79.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.746E+42 iter # 63 total cpu time : 31192.1 secs av.it.: 80.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.010E+42 iter # 64 total cpu time : 32094.4 secs av.it.: 82.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.829E+43 iter # 65 total cpu time : 33013.7 secs av.it.: 83.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.603E+43 iter # 66 total cpu time : 33945.8 secs av.it.: 84.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.838E+44 iter # 67 total cpu time : 34899.2 secs av.it.: 87.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.003E+45 iter # 68 total cpu time : 35861.4 secs av.it.: 88.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.206E+46 iter # 69 total cpu time : 36837.7 secs av.it.: 89.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.045E+46 iter # 70 total cpu time : 37826.6 secs av.it.: 90.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.761E+47 iter # 71 total cpu time : 38835.7 secs av.it.: 92.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.901E+48 iter # 72 total cpu time : 39866.4 secs av.it.: 94.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.531E+49 iter # 73 total cpu time : 40914.1 secs av.it.: 95.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.479E+50 iter # 74 total cpu time : 41962.7 secs av.it.: 96.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.962E+50 iter # 75 total cpu time : 43041.7 secs av.it.: 98.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.735E+51 iter # 76 total cpu time : 44126.8 secs av.it.: 99.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.079E+52 iter # 77 total cpu time : 45239.3 secs av.it.: 102.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.294E+53 iter # 78 total cpu time : 46351.4 secs av.it.: 102.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.021E+53 iter # 79 total cpu time : 47468.1 secs av.it.: 103.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.061E+54 iter # 80 total cpu time : 48613.9 secs av.it.: 105.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.440E+55 iter # 81 total cpu time : 49774.2 secs av.it.: 107.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.145E+56 iter # 82 total cpu time : 50948.3 secs av.it.: 108.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.534E+56 iter # 83 total cpu time : 52134.0 secs av.it.: 109.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.333E+57 iter # 84 total cpu time : 53347.2 secs av.it.: 112.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.828E+58 iter # 85 total cpu time : 54565.6 secs av.it.: 112.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E+59 iter # 86 total cpu time : 55803.9 secs av.it.: 114.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.569E+60 iter # 87 total cpu time : 57057.9 secs av.it.: 116.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.830E+60 iter # 88 total cpu time : 58323.0 secs av.it.: 117.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.320E+61 iter # 89 total cpu time : 59609.5 secs av.it.: 119.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.045E+62 iter # 90 total cpu time : 60899.1 secs av.it.: 119.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E+63 iter # 91 total cpu time : 62212.6 secs av.it.: 121.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.878E+63 iter # 92 total cpu time : 63543.3 secs av.it.: 123.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.577E+64 iter # 93 total cpu time : 64878.6 secs av.it.: 124.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.478E+65 iter # 94 total cpu time : 66240.5 secs av.it.: 126.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.134E+66 iter # 95 total cpu time : 67619.8 secs av.it.: 128.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.572E+67 iter # 96 total cpu time : 69006.2 secs av.it.: 128.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.396E+67 iter # 97 total cpu time : 70413.8 secs av.it.: 131.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.091E+68 iter # 98 total cpu time : 71834.4 secs av.it.: 132.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E+69 iter # 99 total cpu time : 73274.0 secs av.it.: 134.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.286E+70 iter # 100 total cpu time : 74727.3 secs av.it.: 135.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.918E+70 End of electric fields calculation PHONON : 20h26m CPU 20h45m WALL INITIALIZATION: phq_setup : 0.12s CPU 0.25s WALL ( 1 calls) phq_init : 3075.90s CPU 3096.36s WALL ( 1 calls) phq_init : 3075.90s CPU 3096.36s WALL ( 1 calls) set_drhoc : 3.64s CPU 3.66s WALL ( 3 calls) init_vloc : 0.55s CPU 0.55s WALL ( 1 calls) init_us_1 : 0.03s CPU 0.15s WALL ( 1 calls) newd : 0.49s CPU 0.76s WALL ( 1 calls) dvanqq : 2120.97s CPU 2132.15s WALL ( 1 calls) drho : 940.31s CPU 949.30s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 70527.71s CPU 71619.85s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 11.12s CPU 11.32s WALL ( 1 calls) dynmat0 : 11.12s CPU 11.32s WALL ( 1 calls) dynmat_us : 4.62s CPU 4.68s WALL ( 1 calls) d2ionq : 3.18s CPU 3.19s WALL ( 1 calls) dynmatcc : 3.30s CPU 3.40s WALL ( 1 calls) dynmat_us : 4.62s CPU 4.68s WALL ( 1 calls) addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls) ortho : 326.52s CPU 329.54s WALL ( 2121 calls) cgsolve : 66183.16s CPU 67034.00s WALL ( 2121 calls) incdrhoscf : 610.36s CPU 621.68s WALL ( 2100 calls) addusddens : 591.75s CPU 595.78s WALL ( 120 calls) dv_of_drho : 410.26s CPU 455.99s WALL ( 300 calls) mix_pot : 8.03s CPU 25.96s WALL ( 100 calls) newdq : 1197.94s CPU 1206.26s WALL ( 100 calls) adddvscf : 459.67s CPU 462.57s WALL ( 2079 calls) cgsolve : 66183.16s CPU 67034.00s WALL ( 2121 calls) ch_psi : 62733.99s CPU 63558.06s WALL ( 212576 calls) ch_psi : 62733.99s CPU 63558.06s WALL ( 212576 calls) h_psi : 34085.28s CPU 34582.29s WALL ( 212576 calls) last : 21106.06s CPU 21292.03s WALL ( 212576 calls) h_psi : 34085.28s CPU 34582.29s WALL ( 212576 calls) add_vuspsi : 6956.19s CPU 7003.46s WALL ( 212576 calls) incdrhoscf : 610.36s CPU 621.68s WALL ( 2100 calls) addusdbec : 160.41s CPU 162.14s WALL ( 2940 calls) General routines calbec : 16093.90s CPU 16267.89s WALL ( 430325 calls) fft : 1058.65s CPU 1097.49s WALL ( 33066 calls) ffts : 2.59s CPU 2.89s WALL ( 841 calls) fftw : 17384.88s CPU 17702.47s WALL (42601558 calls) davcio : 1.17s CPU 116.43s WALL ( 8326 calls) write_rec : 0.07s CPU 26.98s WALL ( 100 calls) PHONON : 20h26m CPU 20h45m WALL This run was terminated on: 15: 8:38 27Oct2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=