Program PWSCF v.6.5 starts on 5Nov2020 at 11:37:29 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); 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 32 processors MPI processes distributed on 2 nodes R & G space division: proc/nbgrp/npool/nimage = 32 Reading input from AlNGaNSuperlatticeWZScf.in Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card / ignored 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) = 3 file Ga.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 24 24 6 1822 1822 266 Max 25 25 7 1835 1835 287 Sum 793 793 223 58443 58443 8909 bravais-lattice index = 4 lattice parameter (alat) = 5.9999 a.u. unit-cell volume = 605.8098 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 5.999863 celldm(2)= 0.000000 celldm(3)= 3.238782 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 3.238782 ) 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 0.308758 ) PseudoPot. # 1 for Ga read from file: /gpfs52/home/baerb/2NodeTesting/PPS/Ga.pbe-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: 7a184d99e7e6f3603e2601f38749ec10 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Shape of augmentation charge: PSQ Using radial grid of 1205 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 PseudoPot. # 2 for Al read from file: /gpfs52/home/baerb/2NodeTesting/PPS/Al.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 818852f3a6e9ab5c4be1eccf584a5583 Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Shape of augmentation charge: PSQ Using radial grid of 1135 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 PseudoPot. # 3 for N read from file: /gpfs52/home/baerb/2NodeTesting/PPS/N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 1ad3e75dbb83777f5d57060f48997d8a Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) Al 3.00 26.98154 Al( 1.00) N 5.00 14.00674 N ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.5000054 0.2886720 0.8211071 ) 2 Ga tau( 2) = ( 0.5000016 0.2886742 2.4203309 ) 3 Al tau( 3) = ( 0.0000065 0.5773465 1.6080819 ) 4 Ga tau( 4) = ( -0.0000157 0.5773593 3.2517287 ) 5 N tau( 5) = ( 0.5000074 0.2886709 1.4230124 ) 6 N tau( 6) = ( 0.4999880 0.2886821 3.0437819 ) 7 N tau( 7) = ( 0.0000041 0.5773479 0.6386246 ) 8 N tau( 8) = ( 0.0000027 0.5773487 2.2099357 ) number of k points= 44 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0136054 k( 2) = ( 0.0000000 0.0000000 0.1029193), wk = 0.0272109 k( 3) = ( 0.0000000 0.1649572 0.0000000), wk = 0.0544218 k( 4) = ( 0.0000000 0.1649572 0.1029193), wk = 0.0544218 k( 5) = ( 0.0000000 0.3299144 0.0000000), wk = 0.0544218 k( 6) = ( 0.0000000 0.3299144 0.1029193), wk = 0.0544218 k( 7) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0544218 k( 8) = ( 0.0000000 0.4948717 0.1029193), wk = 0.0544218 k( 9) = ( 0.1428571 0.2474358 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.2474358 0.1029193), wk = 0.0544218 k( 11) = ( 0.1428571 0.4123930 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.4123930 0.1029193), wk = 0.0544218 k( 13) = ( 0.1428571 0.5773503 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.5773503 0.1029193), wk = 0.0544218 k( 15) = ( 0.2857143 0.4948717 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.4948717 0.1029193), wk = 0.0544218 k( 17) = ( -0.1428571 0.0824786 0.0000000), wk = 0.0272109 k( 18) = ( 0.0000000 0.1649572 -0.1029193), wk = 0.0544218 k( 19) = ( -0.1428571 0.0824786 0.1029193), wk = 0.0272109 k( 20) = ( 0.1428571 -0.0824786 0.1029193), wk = 0.0272109 k( 21) = ( -0.2857143 0.1649572 0.0000000), wk = 0.0272109 k( 22) = ( 0.0000000 0.3299144 -0.1029193), wk = 0.0544218 k( 23) = ( -0.2857143 0.1649572 0.1029193), wk = 0.0272109 k( 24) = ( 0.2857143 -0.1649572 0.1029193), wk = 0.0272109 k( 25) = ( -0.4285714 0.2474358 0.0000000), wk = 0.0272109 k( 26) = ( 0.0000000 0.4948717 -0.1029193), wk = 0.0544218 k( 27) = ( -0.4285714 0.2474358 0.1029193), wk = 0.0272109 k( 28) = ( 0.4285714 -0.2474358 0.1029193), wk = 0.0272109 k( 29) = ( -0.1428571 0.2474358 0.0000000), wk = 0.0544218 k( 30) = ( -0.1428571 0.2474358 -0.1029193), wk = 0.0544218 k( 31) = ( 0.1428571 -0.2474358 -0.1029193), wk = 0.0544218 k( 32) = ( -0.1428571 0.4123930 0.0000000), wk = 0.0544218 k( 33) = ( -0.2857143 0.3299144 0.0000000), wk = 0.0544218 k( 34) = ( -0.1428571 0.4123930 -0.1029193), wk = 0.0544218 k( 35) = ( 0.1428571 -0.4123930 -0.1029193), wk = 0.0544218 k( 36) = ( -0.2857143 0.3299144 0.1029193), wk = 0.0544218 k( 37) = ( 0.2857143 -0.3299144 0.1029193), wk = 0.0544218 k( 38) = ( -0.2857143 -0.3299144 -0.1029193), wk = 0.0544218 k( 39) = ( -0.4285714 0.4123930 0.0000000), wk = 0.0272109 k( 40) = ( 0.1428571 -0.5773503 -0.1029193), wk = 0.0544218 k( 41) = ( -0.4285714 0.4123930 0.1029193), wk = 0.0544218 k( 42) = ( -0.2857143 0.4948717 0.0000000), wk = 0.0544218 k( 43) = ( -0.2857143 0.4948717 -0.1029193), wk = 0.0544218 k( 44) = ( 0.2857143 -0.4948717 -0.1029193), wk = 0.0544218 Dense grid: 58443 G-vectors FFT dimensions: ( 36, 36, 120) Estimated max dynamical RAM per process > 15.08 MB Estimated total dynamical RAM > 482.47 MB Check: negative core charge= -0.000002 Initial potential from superposition of free atoms starting charge 51.98948, renormalised to 52.00000 Starting wfcs are 42 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 9.9 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 23.6 secs total energy = -746.99192603 Ry Harris-Foulkes estimate = -748.69911425 Ry estimated scf accuracy < 2.33551538 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 3.5 total cpu time spent up to now is 45.9 secs total energy = -747.63553474 Ry Harris-Foulkes estimate = -748.86717044 Ry estimated scf accuracy < 2.59015997 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 2.3 total cpu time spent up to now is 62.5 secs total energy = -748.18648962 Ry Harris-Foulkes estimate = -748.22585926 Ry estimated scf accuracy < 0.10046430 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 5.0 total cpu time spent up to now is 85.2 secs total energy = -748.28241504 Ry Harris-Foulkes estimate = -748.28376347 Ry estimated scf accuracy < 0.04510579 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 96.4 secs total energy = -748.28145044 Ry Harris-Foulkes estimate = -748.28274651 Ry estimated scf accuracy < 0.02209347 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 108.5 secs total energy = -748.28216876 Ry Harris-Foulkes estimate = -748.28230044 Ry estimated scf accuracy < 0.00033326 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.41E-07, avg # of iterations = 4.7 total cpu time spent up to now is 132.1 secs total energy = -748.28245149 Ry Harris-Foulkes estimate = -748.28252649 Ry estimated scf accuracy < 0.00030973 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 144.5 secs total energy = -748.28244794 Ry Harris-Foulkes estimate = -748.28246956 Ry estimated scf accuracy < 0.00009012 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.7 total cpu time spent up to now is 158.5 secs total energy = -748.28245084 Ry Harris-Foulkes estimate = -748.28245648 Ry estimated scf accuracy < 0.00001922 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 177.7 secs total energy = -748.28245870 Ry Harris-Foulkes estimate = -748.28246025 Ry estimated scf accuracy < 0.00000645 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.1 total cpu time spent up to now is 190.6 secs total energy = -748.28245852 Ry Harris-Foulkes estimate = -748.28245911 Ry estimated scf accuracy < 0.00000191 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 4.0 total cpu time spent up to now is 207.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7345 PWs) bands (ev): -7.3190 -6.7671 -6.5923 -5.7544 -5.0433 -5.0433 -4.9340 -4.9340 -4.8190 -4.7875 -4.7875 -4.6751 -4.6751 -3.9032 1.7096 4.5547 4.6427 7.0428 7.0428 7.4160 7.4160 7.8180 7.8180 8.1219 8.2891 8.2891 k = 0.0000 0.0000 0.1029 ( 7375 PWs) bands (ev): -7.2573 -6.9404 -6.4997 -5.7329 -5.0433 -5.0433 -4.9340 -4.9340 -4.7875 -4.7875 -4.7306 -4.6751 -4.6751 -4.0211 2.0672 3.3050 6.0078 7.0568 7.0569 7.3776 7.3776 7.4680 7.8553 7.8553 8.2762 8.2763 k = 0.0000 0.1650 0.0000 ( 7345 PWs) bands (ev): -7.1240 -6.6492 -6.4372 -5.6289 -5.0097 -4.9955 -4.9147 -4.8987 -4.8331 -4.7885 -4.7145 -4.6746 -4.6668 -3.7690 1.9974 4.4630 4.5560 5.9970 6.6245 6.7669 6.9043 7.1111 7.2517 7.5120 7.9710 8.0891 k = 0.0000 0.1650 0.1029 ( 7357 PWs) bands (ev): -7.0750 -6.7634 -6.3946 -5.6139 -5.0097 -4.9977 -4.9128 -4.8987 -4.8243 -4.7885 -4.7069 -4.6746 -4.5904 -3.8757 2.3046 3.4400 5.5732 6.0228 6.4464 6.6134 6.7930 7.1526 7.3973 7.6174 7.8143 8.0566 k = 0.0000 0.3299 0.0000 ( 7317 PWs) bands (ev): -6.7391 -6.4176 -6.0602 -5.3172 -4.9480 -4.9471 -4.8302 -4.8274 -4.7740 -4.7631 -4.6638 -4.6526 -4.2971 -3.4398 2.6974 3.5766 3.7280 4.0181 5.0742 6.2294 6.3140 6.3384 6.8522 6.9366 7.3979 7.6765 k = 0.0000 0.3299 0.1029 ( 7329 PWs) bands (ev): -6.7258 -6.4289 -6.0734 -5.3220 -4.9471 -4.9399 -4.8330 -4.8274 -4.7740 -4.7706 -4.6638 -4.6599 -4.2144 -3.5050 2.7038 3.3173 4.1104 4.2990 4.9180 5.3596 6.2850 6.6039 7.0803 7.2087 7.4206 7.5961 k = 0.0000 0.4949 0.0000 ( 7296 PWs) bands (ev): -6.5547 -6.2798 -5.6961 -4.9752 -4.9614 -4.9205 -4.8205 -4.7869 -4.7483 -4.7372 -4.6348 -4.2578 -3.6430 -3.1860 2.0966 2.3060 2.7341 3.7331 4.2240 5.8388 6.4161 6.4862 6.5260 6.5470 6.5569 7.3831 k = 0.0000 0.4949 0.1029 ( 7305 PWs) bands (ev): -6.5536 -6.2794 -5.6986 -5.0071 -4.9287 -4.9205 -4.8253 -4.7869 -4.7452 -4.7372 -4.6348 -4.2574 -3.6352 -3.1906 1.9917 2.3808 2.8186 3.4932 4.6682 5.6182 5.9129 6.2014 6.6616 6.9176 6.9457 7.2711 k = 0.1429 0.2474 0.0000 ( 7341 PWs) bands (ev): -6.8318 -6.4768 -6.1735 -5.4090 -4.9768 -4.9214 -4.8765 -4.8374 -4.8103 -4.7370 -4.7254 -4.6786 -4.4251 -3.5327 2.5151 3.9890 4.1002 4.8705 5.1683 6.3410 6.4109 6.4887 6.7694 6.8510 7.5144 7.6216 k = 0.1429 0.2474 0.1029 ( 7333 PWs) bands (ev): -6.8093 -6.5058 -6.1830 -5.4090 -4.9761 -4.9239 -4.8743 -4.8338 -4.8106 -4.7496 -4.7295 -4.6725 -4.3334 -3.6135 2.6632 3.5192 4.6115 5.0314 5.0740 5.6844 6.3183 6.4502 7.0234 7.2618 7.4383 7.6157 k = 0.1429 0.4124 0.0000 ( 7309 PWs) bands (ev): -6.5816 -6.3031 -5.7857 -5.0693 -4.9573 -4.9132 -4.8260 -4.8051 -4.7761 -4.7471 -4.6656 -4.3718 -3.8503 -3.1929 2.6520 2.9125 3.3415 3.7884 4.2417 5.4470 5.7829 5.8038 6.7051 6.7240 6.8532 6.9089 k = 0.1429 0.4124 0.1029 ( 7318 PWs) bands (ev): -6.5793 -6.3027 -5.7909 -5.0801 -4.9539 -4.9052 -4.8247 -4.8073 -4.7790 -4.7480 -4.6658 -4.3741 -3.8182 -3.2160 2.5219 2.9689 3.3695 3.7827 4.6269 5.3200 5.4484 5.8421 6.3253 6.7185 7.0468 7.2092 k = 0.1429 0.5774 0.0000 ( 7324 PWs) bands (ev): -6.5166 -6.2482 -5.6088 -4.9583 -4.9233 -4.8551 -4.8066 -4.7885 -4.7526 -4.7229 -4.6522 -4.1645 -3.3421 -3.1019 2.0726 2.2401 2.7628 3.7154 4.5621 5.0647 5.4749 5.5030 6.1068 6.6549 6.8730 6.8856 k = 0.1429 0.5774 0.1029 ( 7293 PWs) bands (ev): -6.5163 -6.2479 -5.6098 -4.9615 -4.9298 -4.8387 -4.8102 -4.7917 -4.7525 -4.7230 -4.6529 -4.1635 -3.3438 -3.0991 2.0021 2.3716 2.7860 3.4592 4.6791 5.0250 5.4394 5.9911 6.1828 6.3535 6.6115 6.9855 k = 0.2857 0.4949 0.0000 ( 7318 PWs) bands (ev): -6.4976 -6.2324 -5.5789 -4.9691 -4.8867 -4.8299 -4.8123 -4.7805 -4.7604 -4.7141 -4.6779 -4.1473 -3.2540 -2.9827 2.4550 2.5634 3.2399 3.6284 4.2742 4.5777 4.5889 4.9119 5.8840 6.0626 6.9687 6.9760 k = 0.2857 0.4949 0.1029 ( 7298 PWs) bands (ev): -6.4975 -6.2321 -5.5796 -4.9692 -4.8934 -4.8311 -4.7967 -4.7812 -4.7593 -4.7223 -4.6788 -4.1461 -3.2561 -2.9800 2.4536 2.6832 3.2619 3.4041 4.0475 4.2343 5.1300 5.4089 5.6986 6.3245 6.4544 6.9625 k =-0.1429 0.0825 0.0000 ( 7345 PWs) bands (ev): -7.1240 -6.6492 -6.4372 -5.6289 -5.0097 -4.9955 -4.9147 -4.8986 -4.8331 -4.7885 -4.7145 -4.6746 -4.6668 -3.7690 1.9974 4.4630 4.5560 5.9971 6.6245 6.7668 6.9044 7.1111 7.2517 7.5120 7.9710 8.0891 k = 0.0000 0.1650-0.1029 ( 7357 PWs) bands (ev): -7.0751 -6.7633 -6.3946 -5.6138 -5.0097 -5.0003 -4.9100 -4.8987 -4.8216 -4.7885 -4.7135 -4.6746 -4.5866 -3.8759 2.3040 3.4417 5.5566 6.0853 6.3385 6.6792 6.7931 7.1526 7.3970 7.6169 7.8095 8.0570 k =-0.1429 0.0825 0.1029 ( 7357 PWs) bands (ev): -7.0751 -6.7633 -6.3946 -5.6138 -5.0097 -5.0002 -4.9100 -4.8986 -4.8216 -4.7885 -4.7135 -4.6746 -4.5866 -3.8759 2.3040 3.4417 5.5566 6.0854 6.3385 6.6792 6.7931 7.1526 7.3970 7.6169 7.8095 8.0570 k = 0.1429-0.0825 0.1029 ( 7357 PWs) bands (ev): -7.0750 -6.7634 -6.3946 -5.6139 -5.0097 -4.9977 -4.9128 -4.8986 -4.8243 -4.7885 -4.7069 -4.6746 -4.5904 -3.8757 2.3046 3.4400 5.5732 6.0228 6.4463 6.6134 6.7930 7.1526 7.3974 7.6174 7.8143 8.0565 k =-0.2857 0.1650 0.0000 ( 7317 PWs) bands (ev): -6.7391 -6.4176 -6.0602 -5.3172 -4.9480 -4.9471 -4.8302 -4.8274 -4.7740 -4.7631 -4.6638 -4.6526 -4.2971 -3.4398 2.6974 3.5766 3.7280 4.0181 5.0742 6.2294 6.3140 6.3385 6.8522 6.9366 7.3979 7.6765 k = 0.0000 0.3299-0.1029 ( 7329 PWs) bands (ev): -6.7260 -6.4288 -6.0730 -5.3199 -4.9473 -4.9471 -4.8327 -4.8274 -4.7740 -4.7674 -4.6638 -4.6599 -4.2118 -3.5060 2.6920 3.3515 4.0848 4.2955 4.9008 5.3850 6.2849 6.6043 7.0912 7.2077 7.4098 7.5968 k =-0.2857 0.1650 0.1029 ( 7329 PWs) bands (ev): -6.7260 -6.4288 -6.0730 -5.3199 -4.9473 -4.9471 -4.8327 -4.8274 -4.7740 -4.7674 -4.6638 -4.6599 -4.2118 -3.5060 2.6920 3.3515 4.0848 4.2955 4.9008 5.3850 6.2849 6.6043 7.0912 7.2077 7.4098 7.5968 k = 0.2857-0.1650 0.1029 ( 7329 PWs) bands (ev): -6.7258 -6.4289 -6.0734 -5.3220 -4.9471 -4.9399 -4.8330 -4.8274 -4.7740 -4.7705 -4.6638 -4.6599 -4.2144 -3.5050 2.7038 3.3173 4.1104 4.2991 4.9180 5.3596 6.2850 6.6039 7.0803 7.2087 7.4206 7.5961 k =-0.4286 0.2474 0.0000 ( 7296 PWs) bands (ev): -6.5547 -6.2798 -5.6961 -4.9752 -4.9614 -4.9205 -4.8205 -4.7869 -4.7483 -4.7372 -4.6348 -4.2578 -3.6430 -3.1860 2.0966 2.3060 2.7341 3.7330 4.2241 5.8388 6.4161 6.4862 6.5260 6.5470 6.5569 7.3831 k = 0.0000 0.4949-0.1029 ( 7305 PWs) bands (ev): -6.5537 -6.2794 -5.6985 -4.9983 -4.9319 -4.9205 -4.8277 -4.7869 -4.7522 -4.7372 -4.6348 -4.2536 -3.6336 -3.1921 1.9777 2.4111 2.8062 3.4888 4.6590 5.6309 5.9128 6.2016 6.6624 6.9172 6.9442 7.2715 k =-0.4286 0.2474 0.1029 ( 7305 PWs) bands (ev): -6.5537 -6.2795 -5.6985 -4.9983 -4.9319 -4.9205 -4.8277 -4.7869 -4.7522 -4.7372 -4.6348 -4.2536 -3.6336 -3.1921 1.9778 2.4111 2.8062 3.4888 4.6590 5.6309 5.9128 6.2016 6.6624 6.9171 6.9442 7.2714 k = 0.4286-0.2474 0.1029 ( 7305 PWs) bands (ev): -6.5536 -6.2794 -5.6986 -5.0071 -4.9287 -4.9205 -4.8253 -4.7869 -4.7452 -4.7372 -4.6348 -4.2574 -3.6352 -3.1906 1.9918 2.3808 2.8186 3.4932 4.6682 5.6183 5.9129 6.2014 6.6616 6.9176 6.9457 7.2711 k =-0.1429 0.2474 0.0000 ( 7341 PWs) bands (ev): -6.8318 -6.4768 -6.1735 -5.4090 -4.9768 -4.9214 -4.8765 -4.8374 -4.8103 -4.7370 -4.7254 -4.6786 -4.4251 -3.5327 2.5151 3.9890 4.1002 4.8706 5.1683 6.3410 6.4110 6.4887 6.7694 6.8510 7.5144 7.6216 k =-0.1429 0.2474-0.1029 ( 7333 PWs) bands (ev): -6.8093 -6.5058 -6.1830 -5.4090 -4.9761 -4.9239 -4.8743 -4.8338 -4.8106 -4.7496 -4.7295 -4.6725 -4.3334 -3.6135 2.6632 3.5192 4.6115 5.0314 5.0740 5.6844 6.3183 6.4502 7.0234 7.2618 7.4383 7.6157 k = 0.1429-0.2474-0.1029 ( 7333 PWs) bands (ev): -6.8093 -6.5058 -6.1830 -5.4090 -4.9761 -4.9239 -4.8743 -4.8338 -4.8106 -4.7496 -4.7295 -4.6725 -4.3334 -3.6135 2.6632 3.5192 4.6115 5.0314 5.0740 5.6844 6.3183 6.4502 7.0234 7.2618 7.4383 7.6157 k =-0.1429 0.4124 0.0000 ( 7309 PWs) bands (ev): -6.5816 -6.3031 -5.7857 -5.0693 -4.9573 -4.9132 -4.8260 -4.8051 -4.7761 -4.7471 -4.6656 -4.3718 -3.8503 -3.1929 2.6520 2.9126 3.3415 3.7884 4.2417 5.4469 5.7828 5.8038 6.7051 6.7240 6.8531 6.9089 k =-0.2857 0.3299 0.0000 ( 7309 PWs) bands (ev): -6.5816 -6.3031 -5.7857 -5.0693 -4.9573 -4.9132 -4.8260 -4.8051 -4.7761 -4.7471 -4.6656 -4.3718 -3.8503 -3.1929 2.6520 2.9126 3.3415 3.7884 4.2417 5.4469 5.7829 5.8039 6.7051 6.7240 6.8531 6.9089 k =-0.1429 0.4124-0.1029 ( 7318 PWs) bands (ev): -6.5794 -6.3027 -5.7908 -5.0748 -4.9550 -4.9107 -4.8254 -4.8051 -4.7759 -4.7547 -4.6653 -4.3716 -3.8171 -3.2168 2.5054 3.0205 3.3344 3.7820 4.6153 5.3173 5.4707 5.8335 6.3380 6.7042 7.0517 7.2083 k = 0.1429-0.4124-0.1029 ( 7318 PWs) bands (ev): -6.5793 -6.3027 -5.7909 -5.0801 -4.9539 -4.9052 -4.8247 -4.8073 -4.7790 -4.7480 -4.6658 -4.3741 -3.8182 -3.2160 2.5219 2.9689 3.3695 3.7827 4.6269 5.3200 5.4484 5.8421 6.3253 6.7185 7.0468 7.2092 k =-0.2857 0.3299 0.1029 ( 7318 PWs) bands (ev): -6.5794 -6.3027 -5.7908 -5.0748 -4.9550 -4.9107 -4.8254 -4.8051 -4.7759 -4.7547 -4.6653 -4.3716 -3.8171 -3.2168 2.5055 3.0205 3.3344 3.7820 4.6154 5.3174 5.4707 5.8335 6.3380 6.7042 7.0517 7.2083 k = 0.2857-0.3299 0.1029 ( 7318 PWs) bands (ev): -6.5793 -6.3027 -5.7909 -5.0801 -4.9539 -4.9052 -4.8247 -4.8073 -4.7790 -4.7480 -4.6658 -4.3741 -3.8182 -3.2160 2.5219 2.9689 3.3695 3.7827 4.6269 5.3200 5.4483 5.8421 6.3253 6.7185 7.0468 7.2092 k =-0.2857-0.3299-0.1029 ( 7318 PWs) bands (ev): -6.5794 -6.3027 -5.7908 -5.0748 -4.9550 -4.9107 -4.8254 -4.8051 -4.7760 -4.7547 -4.6653 -4.3716 -3.8171 -3.2168 2.5054 3.0205 3.3344 3.7820 4.6153 5.3174 5.4707 5.8335 6.3380 6.7042 7.0517 7.2083 k =-0.4286 0.4124 0.0000 ( 7324 PWs) bands (ev): -6.5166 -6.2482 -5.6088 -4.9583 -4.9233 -4.8551 -4.8066 -4.7885 -4.7526 -4.7229 -4.6522 -4.1644 -3.3421 -3.1019 2.0727 2.2401 2.7628 3.7154 4.5622 5.0646 5.4749 5.5030 6.1068 6.6549 6.8730 6.8856 k = 0.1429-0.5774-0.1029 ( 7293 PWs) bands (ev): -6.5163 -6.2479 -5.6098 -4.9615 -4.9298 -4.8387 -4.8102 -4.7917 -4.7525 -4.7230 -4.6529 -4.1635 -3.3438 -3.0991 2.0021 2.3716 2.7860 3.4592 4.6791 5.0250 5.4395 5.9911 6.1828 6.3535 6.6115 6.9856 k =-0.4286 0.4124 0.1029 ( 7293 PWs) bands (ev): -6.5163 -6.2479 -5.6098 -4.9615 -4.9298 -4.8387 -4.8102 -4.7917 -4.7525 -4.7230 -4.6529 -4.1635 -3.3438 -3.0991 2.0022 2.3716 2.7859 3.4592 4.6791 5.0250 5.4394 5.9911 6.1828 6.3535 6.6115 6.9855 k =-0.2857 0.4949 0.0000 ( 7318 PWs) bands (ev): -6.4976 -6.2324 -5.5789 -4.9691 -4.8867 -4.8299 -4.8123 -4.7805 -4.7604 -4.7141 -4.6780 -4.1473 -3.2540 -2.9827 2.4551 2.5634 3.2399 3.6284 4.2741 4.5778 4.5890 4.9119 5.8840 6.0626 6.9687 6.9760 k =-0.2857 0.4949-0.1029 ( 7298 PWs) bands (ev): -6.4975 -6.2321 -5.5796 -4.9692 -4.8935 -4.8311 -4.7967 -4.7812 -4.7593 -4.7223 -4.6788 -4.1461 -3.2561 -2.9800 2.4536 2.6832 3.2619 3.4041 4.0474 4.2343 5.1300 5.4089 5.6986 6.3245 6.4544 6.9625 k = 0.2857-0.4949-0.1029 ( 7298 PWs) bands (ev): -6.4975 -6.2321 -5.5796 -4.9692 -4.8935 -4.8311 -4.7967 -4.7812 -4.7593 -4.7223 -4.6788 -4.1461 -3.2561 -2.9800 2.4536 2.6833 3.2619 3.4041 4.0474 4.2343 5.1300 5.4089 5.6986 6.3245 6.4544 6.9625 highest occupied level (ev): 8.2891 ! total energy = -748.28245892 Ry Harris-Foulkes estimate = -748.28245904 Ry estimated scf accuracy < 0.00000042 Ry total all-electron energy = -9186.092538 Ry The total energy is the sum of the following terms: one-electron contribution = -325.74090356 Ry hartree contribution = 212.00525496 Ry xc contribution = -105.48002287 Ry ewald contribution = -203.87410475 Ry one-center paw contrib. = -325.19268270 Ry convergence has been achieved in 12 iterations Writing output data file ./pwscf.save/ init_run : 3.43s CPU 7.93s WALL ( 1 calls) electrons : 88.72s CPU 197.62s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 7.63s WALL ( 1 calls) potinit : 0.08s CPU 0.13s WALL ( 1 calls) hinit0 : 0.09s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 75.74s CPU 168.03s WALL ( 12 calls) sum_band : 11.88s CPU 28.04s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.41s WALL ( 13 calls) newd : 0.19s CPU 0.24s WALL ( 13 calls) PAW_pot : 0.82s CPU 0.87s WALL ( 13 calls) mix_rho : 0.04s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.24s WALL ( 1100 calls) cegterg : 74.64s CPU 166.62s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.03s WALL ( 528 calls) addusdens : 0.19s CPU 0.20s WALL ( 12 calls) Called by *egterg: h_psi : 66.85s CPU 161.51s WALL ( 2133 calls) s_psi : 0.45s CPU 0.53s WALL ( 2133 calls) g_psi : 0.03s CPU 0.04s WALL ( 1561 calls) cdiaghg : 4.10s CPU 4.26s WALL ( 2089 calls) Called by h_psi: h_psi:calbec : 3.61s CPU 4.69s WALL ( 2133 calls) vloc_psi : 62.76s CPU 156.13s WALL ( 2133 calls) add_vuspsi : 0.45s CPU 0.64s WALL ( 2133 calls) General routines calbec : 4.03s CPU 5.48s WALL ( 2661 calls) fft : 0.11s CPU 0.51s WALL ( 143 calls) ffts : 0.01s CPU 0.05s WALL ( 12 calls) fftw : 73.28s CPU 181.61s WALL ( 92478 calls) Parallel routines fft_scatt_xy : 0.54s CPU 1.18s WALL ( 92633 calls) fft_scatt_yz : 70.96s CPU 176.92s WALL ( 92633 calls) PWSCF : 1m36.38s CPU 3m35.00s WALL This run was terminated on: 11:41: 4 5Nov2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=