Program PWSCF v.6.5 starts on 3Aug2020 at 14:28:28 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 16 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 16 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 Message from routine read_upf:: Pseudo file Ga.pbe-dn-kjpaw_psl.1.0.0.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file Al.pbe-n-kjpaw_psl.1.0.0.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file N.pbe-n-kjpaw_psl.1.0.0.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md 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 49 49 13 3647 3647 551 Max 50 50 14 3658 3658 560 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: ./Ga.pbe-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: 79e63b61437c88080bf469cc04ca4be8 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: ./Al.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: da22aad9e98c60ce88de1cf925d56fcc 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: ./N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd 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 > 26.04 MB Estimated total dynamical RAM > 416.68 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 3.9 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 5.6 secs total energy = -746.99322718 Ry Harris-Foulkes estimate = -748.69898994 Ry estimated scf accuracy < 2.33368178 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 3.7 total cpu time spent up to now is 7.9 secs total energy = -747.63849757 Ry Harris-Foulkes estimate = -748.87011813 Ry estimated scf accuracy < 2.59174634 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 2.2 total cpu time spent up to now is 9.7 secs total energy = -748.18736737 Ry Harris-Foulkes estimate = -748.22788852 Ry estimated scf accuracy < 0.10418277 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 5.0 total cpu time spent up to now is 12.7 secs total energy = -748.28232424 Ry Harris-Foulkes estimate = -748.28365028 Ry estimated scf accuracy < 0.04337568 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 14.1 secs total energy = -748.28153618 Ry Harris-Foulkes estimate = -748.28266929 Ry estimated scf accuracy < 0.02026256 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 15.7 secs total energy = -748.28218530 Ry Harris-Foulkes estimate = -748.28231578 Ry estimated scf accuracy < 0.00031232 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 4.8 total cpu time spent up to now is 18.5 secs total energy = -748.28245084 Ry Harris-Foulkes estimate = -748.28252058 Ry estimated scf accuracy < 0.00028917 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 20.1 secs total energy = -748.28244982 Ry Harris-Foulkes estimate = -748.28246865 Ry estimated scf accuracy < 0.00007857 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.8 total cpu time spent up to now is 21.8 secs total energy = -748.28245241 Ry Harris-Foulkes estimate = -748.28245752 Ry estimated scf accuracy < 0.00001790 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.44E-08, avg # of iterations = 4.1 total cpu time spent up to now is 24.3 secs total energy = -748.28245850 Ry Harris-Foulkes estimate = -748.28245971 Ry estimated scf accuracy < 0.00000438 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.42E-09, avg # of iterations = 2.9 total cpu time spent up to now is 26.2 secs total energy = -748.28245870 Ry Harris-Foulkes estimate = -748.28245909 Ry estimated scf accuracy < 0.00000119 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 4.1 total cpu time spent up to now is 28.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7345 PWs) bands (ev): -7.3190 -6.7671 -6.5924 -5.7544 -5.0440 -5.0440 -4.9339 -4.9339 -4.8192 -4.7882 -4.7882 -4.6750 -4.6750 -3.9034 1.7096 4.5547 4.6428 7.0427 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): -7.2574 -6.9404 -6.4998 -5.7330 -5.0440 -5.0440 -4.9339 -4.9339 -4.7882 -4.7882 -4.7308 -4.6750 -4.6750 -4.0213 2.0672 3.3050 6.0078 7.0568 7.0568 7.3776 7.3776 7.4679 7.8553 7.8553 8.2762 8.2762 k = 0.0000 0.1650 0.0000 ( 7345 PWs) bands (ev): -7.1240 -6.6492 -6.4373 -5.6289 -5.0103 -4.9961 -4.9146 -4.8985 -4.8337 -4.7892 -4.7145 -4.6745 -4.6670 -3.7692 1.9974 4.4630 4.5560 5.9970 6.6245 6.7668 6.9043 7.1110 7.2518 7.5120 7.9710 8.0891 k = 0.0000 0.1650 0.1029 ( 7357 PWs) bands (ev): -7.0750 -6.7634 -6.3947 -5.6139 -5.0103 -4.9983 -4.9127 -4.8985 -4.8250 -4.7892 -4.7068 -4.6745 -4.5906 -3.8758 2.3046 3.4400 5.5732 6.0227 6.4464 6.6134 6.7930 7.1527 7.3973 7.6174 7.8142 8.0565 k = 0.0000 0.3299 0.0000 ( 7317 PWs) bands (ev): -6.7392 -6.4176 -6.0604 -5.3172 -4.9484 -4.9477 -4.8305 -4.8273 -4.7747 -4.7630 -4.6636 -4.6531 -4.2972 -3.4400 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): -6.7259 -6.4289 -6.0736 -5.3221 -4.9477 -4.9403 -4.8332 -4.8273 -4.7747 -4.7705 -4.6636 -4.6602 -4.2145 -3.5051 2.7038 3.3173 4.1105 4.2990 4.9180 5.3595 6.2850 6.6039 7.0803 7.2087 7.4206 7.5961 k = 0.0000 0.4949 0.0000 ( 7296 PWs) bands (ev): -6.5549 -6.2798 -5.6964 -4.9754 -4.9617 -4.9211 -4.8205 -4.7869 -4.7483 -4.7379 -4.6346 -4.2583 -3.6430 -3.1861 2.0965 2.3060 2.7341 3.7330 4.2240 5.8388 6.4161 6.4861 6.5261 6.5471 6.5568 7.3831 k = 0.0000 0.4949 0.1029 ( 7305 PWs) bands (ev): -6.5538 -6.2794 -5.6989 -5.0073 -4.9290 -4.9211 -4.8253 -4.7869 -4.7453 -4.7379 -4.6346 -4.2578 -3.6352 -3.1907 1.9917 2.3808 2.8186 3.4931 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): -6.8319 -6.4768 -6.1736 -5.4091 -4.9774 -4.9218 -4.8764 -4.8380 -4.8106 -4.7372 -4.7256 -4.6785 -4.4252 -3.5329 2.5151 3.9890 4.1002 4.8705 5.1683 6.3410 6.4109 6.4887 6.7695 6.8510 7.5144 7.6216 k = 0.1429 0.2474 0.1029 ( 7333 PWs) bands (ev): -6.8094 -6.5057 -6.1832 -5.4091 -4.9767 -4.9243 -4.8742 -4.8344 -4.8109 -4.7499 -4.7296 -4.6724 -4.3335 -3.6137 2.6632 3.5192 4.6115 5.0314 5.0739 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): -6.5818 -6.3031 -5.7860 -5.0694 -4.9579 -4.9137 -4.8261 -4.8052 -4.7765 -4.7471 -4.6655 -4.3722 -3.8504 -3.1930 2.6519 2.9125 3.3415 3.7884 4.2417 5.4469 5.7829 5.8038 6.7051 6.7240 6.8531 6.9089 k = 0.1429 0.4124 0.1029 ( 7318 PWs) bands (ev): -6.5795 -6.3027 -5.7912 -5.0802 -4.9545 -4.9057 -4.8248 -4.8075 -4.7794 -4.7480 -4.6657 -4.3745 -3.8182 -3.2162 2.5219 2.9689 3.3695 3.7827 4.6269 5.3200 5.4484 5.8421 6.3253 6.7184 7.0468 7.2092 k = 0.1429 0.5774 0.0000 ( 7324 PWs) bands (ev): -6.5169 -6.2481 -5.6092 -4.9588 -4.9238 -4.8552 -4.8066 -4.7884 -4.7532 -4.7229 -4.6520 -4.1649 -3.3421 -3.1020 2.0726 2.2401 2.7628 3.7154 4.5621 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): -6.5165 -6.2478 -5.6101 -4.9620 -4.9303 -4.8388 -4.8102 -4.7916 -4.7531 -4.7230 -4.6527 -4.1639 -3.3438 -3.0992 2.0021 2.3716 2.7860 3.4592 4.6791 5.0249 5.4395 5.9911 6.1828 6.3535 6.6115 6.9855 k = 0.2857 0.4949 0.0000 ( 7318 PWs) bands (ev): -6.4979 -6.2323 -5.5792 -4.9696 -4.8872 -4.8301 -4.8125 -4.7809 -4.7603 -4.7140 -4.6779 -4.1477 -3.2541 -2.9828 2.4550 2.5634 3.2399 3.6284 4.2742 4.5778 4.5889 4.9119 5.8839 6.0626 6.9686 6.9760 k = 0.2857 0.4949 0.1029 ( 7298 PWs) bands (ev): -6.4977 -6.2320 -5.5800 -4.9697 -4.8939 -4.8313 -4.7970 -4.7816 -4.7591 -4.7223 -4.6787 -4.1465 -3.2561 -2.9801 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 -6.4373 -5.6289 -5.0103 -4.9961 -4.9146 -4.8985 -4.8337 -4.7892 -4.7145 -4.6745 -4.6670 -3.7692 1.9974 4.4630 4.5560 5.9970 6.6245 6.7668 6.9044 7.1111 7.2518 7.5120 7.9710 8.0891 k = 0.0000 0.1650-0.1029 ( 7357 PWs) bands (ev): -7.0751 -6.7633 -6.3947 -5.6139 -5.0103 -5.0009 -4.9099 -4.8985 -4.8223 -4.7892 -4.7134 -4.6745 -4.5868 -3.8760 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 -6.3947 -5.6139 -5.0103 -5.0009 -4.9099 -4.8985 -4.8223 -4.7892 -4.7134 -4.6745 -4.5868 -3.8760 2.3039 3.4417 5.5566 6.0854 6.3386 6.6792 6.7931 7.1526 7.3970 7.6168 7.8095 8.0570 k = 0.1429-0.0825 0.1029 ( 7357 PWs) bands (ev): -7.0750 -6.7634 -6.3947 -5.6139 -5.0103 -4.9983 -4.9127 -4.8985 -4.8250 -4.7892 -4.7067 -4.6745 -4.5906 -3.8758 2.3046 3.4400 5.5732 6.0228 6.4464 6.6134 6.7929 7.1527 7.3974 7.6174 7.8142 8.0565 k =-0.2857 0.1650 0.0000 ( 7317 PWs) bands (ev): -6.7392 -6.4176 -6.0604 -5.3172 -4.9484 -4.9477 -4.8305 -4.8273 -4.7747 -4.7630 -4.6636 -4.6531 -4.2972 -3.4400 2.6974 3.5766 3.7281 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): -6.7262 -6.4288 -6.0732 -5.3200 -4.9477 -4.9477 -4.8330 -4.8273 -4.7747 -4.7674 -4.6636 -4.6603 -4.2119 -3.5061 2.6920 3.3515 4.0848 4.2955 4.9008 5.3850 6.2849 6.6044 7.0912 7.2077 7.4098 7.5968 k =-0.2857 0.1650 0.1029 ( 7329 PWs) bands (ev): -6.7262 -6.4288 -6.0732 -5.3200 -4.9477 -4.9477 -4.8330 -4.8273 -4.7747 -4.7673 -4.6636 -4.6603 -4.2119 -3.5062 2.6919 3.3515 4.0848 4.2955 4.9008 5.3850 6.2849 6.6043 7.0912 7.2077 7.4098 7.5967 k = 0.2857-0.1650 0.1029 ( 7329 PWs) bands (ev): -6.7259 -6.4289 -6.0736 -5.3221 -4.9477 -4.9403 -4.8332 -4.8273 -4.7747 -4.7705 -4.6636 -4.6602 -4.2145 -3.5051 2.7038 3.3173 4.1105 4.2991 4.9180 5.3596 6.2850 6.6039 7.0803 7.2087 7.4205 7.5961 k =-0.4286 0.2474 0.0000 ( 7296 PWs) bands (ev): -6.5549 -6.2798 -5.6964 -4.9754 -4.9617 -4.9211 -4.8205 -4.7869 -4.7483 -4.7379 -4.6346 -4.2583 -3.6430 -3.1861 2.0966 2.3060 2.7341 3.7330 4.2241 5.8388 6.4161 6.4862 6.5261 6.5470 6.5568 7.3831 k = 0.0000 0.4949-0.1029 ( 7305 PWs) bands (ev): -6.5539 -6.2794 -5.6988 -4.9985 -4.9322 -4.9211 -4.8277 -4.7869 -4.7523 -4.7379 -4.6346 -4.2540 -3.6337 -3.1922 1.9777 2.4110 2.8062 3.4888 4.6590 5.6309 5.9128 6.2017 6.6624 6.9172 6.9441 7.2714 k =-0.4286 0.2474 0.1029 ( 7305 PWs) bands (ev): -6.5539 -6.2794 -5.6988 -4.9985 -4.9322 -4.9211 -4.8277 -4.7869 -4.7523 -4.7379 -4.6346 -4.2540 -3.6336 -3.1922 1.9777 2.4111 2.8062 3.4888 4.6590 5.6309 5.9127 6.2016 6.6624 6.9171 6.9441 7.2714 k = 0.4286-0.2474 0.1029 ( 7305 PWs) bands (ev): -6.5538 -6.2794 -5.6989 -5.0073 -4.9290 -4.9211 -4.8253 -4.7869 -4.7452 -4.7379 -4.6346 -4.2578 -3.6352 -3.1907 1.9918 2.3808 2.8186 3.4932 4.6682 5.6183 5.9128 6.2014 6.6616 6.9176 6.9457 7.2711 k =-0.1429 0.2474 0.0000 ( 7341 PWs) bands (ev): -6.8319 -6.4768 -6.1736 -5.4091 -4.9774 -4.9218 -4.8764 -4.8380 -4.8105 -4.7372 -4.7256 -4.6785 -4.4252 -3.5329 2.5151 3.9890 4.1002 4.8705 5.1683 6.3410 6.4110 6.4887 6.7695 6.8510 7.5144 7.6216 k =-0.1429 0.2474-0.1029 ( 7333 PWs) bands (ev): -6.8094 -6.5057 -6.1832 -5.4091 -4.9768 -4.9243 -4.8742 -4.8344 -4.8109 -4.7499 -4.7295 -4.6724 -4.3335 -3.6137 2.6632 3.5192 4.6115 5.0314 5.0740 5.6844 6.3182 6.4502 7.0234 7.2618 7.4383 7.6156 k = 0.1429-0.2474-0.1029 ( 7333 PWs) bands (ev): -6.8094 -6.5057 -6.1832 -5.4091 -4.9768 -4.9243 -4.8742 -4.8344 -4.8109 -4.7499 -4.7295 -4.6724 -4.3335 -3.6137 2.6631 3.5192 4.6115 5.0314 5.0740 5.6844 6.3182 6.4502 7.0234 7.2618 7.4383 7.6157 k =-0.1429 0.4124 0.0000 ( 7309 PWs) bands (ev): -6.5818 -6.3031 -5.7860 -5.0694 -4.9579 -4.9137 -4.8261 -4.8052 -4.7765 -4.7471 -4.6655 -4.3722 -3.8504 -3.1930 2.6519 2.9125 3.3415 3.7884 4.2417 5.4469 5.7829 5.8038 6.7051 6.7240 6.8531 6.9088 k =-0.2857 0.3299 0.0000 ( 7309 PWs) bands (ev): -6.5818 -6.3031 -5.7860 -5.0694 -4.9579 -4.9137 -4.8261 -4.8052 -4.7765 -4.7471 -4.6655 -4.3722 -3.8504 -3.1930 2.6520 2.9126 3.3415 3.7884 4.2417 5.4469 5.7829 5.8038 6.7051 6.7240 6.8531 6.9088 k =-0.1429 0.4124-0.1029 ( 7318 PWs) bands (ev): -6.5796 -6.3027 -5.7910 -5.0749 -4.9555 -4.9112 -4.8255 -4.8052 -4.7764 -4.7547 -4.6652 -4.3720 -3.8172 -3.2170 2.5054 3.0204 3.3344 3.7820 4.6153 5.3173 5.4707 5.8335 6.3380 6.7042 7.0517 7.2082 k = 0.1429-0.4124-0.1029 ( 7318 PWs) bands (ev): -6.5795 -6.3027 -5.7912 -5.0802 -4.9545 -4.9057 -4.8248 -4.8075 -4.7793 -4.7480 -4.6657 -4.3745 -3.8182 -3.2162 2.5219 2.9689 3.3695 3.7827 4.6269 5.3200 5.4483 5.8421 6.3253 6.7184 7.0468 7.2092 k =-0.2857 0.3299 0.1029 ( 7318 PWs) bands (ev): -6.5796 -6.3027 -5.7910 -5.0749 -4.9555 -4.9112 -4.8254 -4.8052 -4.7764 -4.7547 -4.6652 -4.3720 -3.8172 -3.2170 2.5054 3.0205 3.3344 3.7820 4.6153 5.3174 5.4707 5.8334 6.3380 6.7042 7.0517 7.2083 k = 0.2857-0.3299 0.1029 ( 7318 PWs) bands (ev): -6.5795 -6.3027 -5.7912 -5.0802 -4.9545 -4.9057 -4.8248 -4.8075 -4.7793 -4.7480 -4.6657 -4.3745 -3.8182 -3.2162 2.5219 2.9689 3.3695 3.7827 4.6269 5.3200 5.4483 5.8421 6.3253 6.7184 7.0468 7.2092 k =-0.2857-0.3299-0.1029 ( 7318 PWs) bands (ev): -6.5796 -6.3027 -5.7910 -5.0749 -4.9555 -4.9112 -4.8255 -4.8052 -4.7764 -4.7547 -4.6652 -4.3720 -3.8172 -3.2170 2.5054 3.0204 3.3344 3.7820 4.6153 5.3174 5.4707 5.8334 6.3380 6.7042 7.0517 7.2083 k =-0.4286 0.4124 0.0000 ( 7324 PWs) bands (ev): -6.5169 -6.2481 -5.6092 -4.9588 -4.9239 -4.8552 -4.8065 -4.7884 -4.7532 -4.7229 -4.6520 -4.1649 -3.3421 -3.1021 2.0726 2.2401 2.7628 3.7154 4.5621 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): -6.5165 -6.2478 -5.6101 -4.9620 -4.9302 -4.8388 -4.8102 -4.7916 -4.7531 -4.7230 -4.6527 -4.1639 -3.3438 -3.0992 2.0021 2.3716 2.7860 3.4592 4.6791 5.0249 5.4395 5.9910 6.1828 6.3535 6.6115 6.9855 k =-0.4286 0.4124 0.1029 ( 7293 PWs) bands (ev): -6.5165 -6.2478 -5.6101 -4.9620 -4.9303 -4.8388 -4.8102 -4.7916 -4.7531 -4.7230 -4.6528 -4.1639 -3.3438 -3.0993 2.0021 2.3716 2.7860 3.4592 4.6791 5.0249 5.4395 5.9910 6.1828 6.3535 6.6115 6.9855 k =-0.2857 0.4949 0.0000 ( 7318 PWs) bands (ev): -6.4979 -6.2323 -5.5792 -4.9697 -4.8872 -4.8301 -4.8125 -4.7809 -4.7603 -4.7140 -4.6779 -4.1477 -3.2541 -2.9829 2.4550 2.5634 3.2399 3.6284 4.2741 4.5778 4.5889 4.9119 5.8839 6.0626 6.9687 6.9760 k =-0.2857 0.4949-0.1029 ( 7298 PWs) bands (ev): -6.4977 -6.2320 -5.5800 -4.9697 -4.8939 -4.8313 -4.7970 -4.7816 -4.7591 -4.7223 -4.6787 -4.1465 -3.2561 -2.9801 2.4536 2.6832 3.2619 3.4042 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): -6.4977 -6.2320 -5.5800 -4.9697 -4.8939 -4.8313 -4.7970 -4.7816 -4.7591 -4.7223 -4.6787 -4.1465 -3.2561 -2.9801 2.4536 2.6832 3.2619 3.4041 4.0474 4.2343 5.1300 5.4089 5.6986 6.3244 6.4544 6.9625 highest occupied level (ev): 8.2891 ! total energy = -748.28245895 Ry Harris-Foulkes estimate = -748.28245905 Ry estimated scf accuracy < 0.00000033 Ry total all-electron energy = -9186.092538 Ry The total energy is the sum of the following terms: one-electron contribution = -325.74106490 Ry hartree contribution = 212.00532511 Ry xc contribution = -105.47999455 Ry ewald contribution = -203.87410475 Ry one-center paw contrib. = -325.19261987 Ry convergence has been achieved in 12 iterations Writing output data file ./pwscf.save/ init_run : 1.02s CPU 1.49s WALL ( 1 calls) electrons : 23.26s CPU 24.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.78s WALL ( 1 calls) potinit : 0.13s CPU 0.15s WALL ( 1 calls) hinit0 : 0.11s CPU 0.48s WALL ( 1 calls) Called by electrons: c_bands : 19.11s CPU 20.11s WALL ( 12 calls) sum_band : 2.78s CPU 2.95s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 13 calls) newd : 0.31s CPU 0.33s WALL ( 13 calls) PAW_pot : 1.08s CPU 1.12s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.46s WALL ( 1100 calls) cegterg : 17.50s CPU 18.44s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.02s WALL ( 528 calls) addusdens : 0.33s CPU 0.36s WALL ( 12 calls) Called by *egterg: h_psi : 11.06s CPU 11.90s WALL ( 2188 calls) s_psi : 0.84s CPU 0.86s WALL ( 2188 calls) g_psi : 0.06s CPU 0.06s WALL ( 1616 calls) cdiaghg : 3.78s CPU 3.83s WALL ( 2144 calls) Called by h_psi: h_psi:calbec : 0.99s CPU 1.06s WALL ( 2188 calls) vloc_psi : 9.13s CPU 9.86s WALL ( 2188 calls) add_vuspsi : 0.88s CPU 0.91s WALL ( 2188 calls) General routines calbec : 1.28s CPU 1.38s WALL ( 2716 calls) fft : 0.04s CPU 0.21s WALL ( 143 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 9.53s CPU 10.26s WALL ( 92562 calls) Parallel routines fft_scatt_xy : 1.69s CPU 1.82s WALL ( 92717 calls) fft_scatt_yz : 4.07s CPU 4.38s WALL ( 92717 calls) PWSCF : 26.30s CPU 28.72s WALL This run was terminated on: 14:28:57 3Aug2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=