Program PWSCF v.6.7MaX starts on 3Jun2021 at 16:34:41 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 1 processors MPI processes distributed on 1 nodes Reading input from AlNWZOptimized.in 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 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1453 1453 421 71401 71401 10719 bravais-lattice index = 4 lattice parameter (alat) = 5.9192 a.u. unit-cell volume = 287.9805 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 150.0000 Ry charge density cutoff = 600.0000 Ry scf convergence threshold = 1.0E-07 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)= 5.919232 celldm(2)= 0.000000 celldm(3)= 1.603380 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 1.603380 ) 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 0.623683 ) PseudoPot. # 1 for Al read from file: /home/user/Walker/DFT/PPs/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. # 2 for N read from file: /home/user/Walker/DFT/PPs/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 Al 3.00 26.98153 Al( 1.00) N 5.00 14.00674 N ( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.5000005 0.2886748 0.7965106 ) 2 Al tau( 2) = ( -0.0000005 0.5773506 1.5982014 ) 3 N tau( 3) = ( 0.5000005 0.2886748 1.4081342 ) 4 N tau( 4) = ( -0.0000005 0.5773506 0.6064445 ) number of k points= 36 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049383 k( 2) = ( 0.0000000 0.0000000 0.1247365), wk = 0.0098765 k( 3) = ( 0.0000000 0.0000000 0.2494731), wk = 0.0098765 k( 4) = ( 0.0000000 0.1283001 0.0000000), wk = 0.0296296 k( 5) = ( 0.0000000 0.1283001 0.1247365), wk = 0.0592593 k( 6) = ( 0.0000000 0.1283001 0.2494731), wk = 0.0592593 k( 7) = ( 0.0000000 0.2566001 0.0000000), wk = 0.0296296 k( 8) = ( 0.0000000 0.2566001 0.1247365), wk = 0.0592593 k( 9) = ( 0.0000000 0.2566001 0.2494731), wk = 0.0592593 k( 10) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0296296 k( 11) = ( 0.0000000 0.3849002 0.1247365), wk = 0.0592593 k( 12) = ( 0.0000000 0.3849002 0.2494731), wk = 0.0592593 k( 13) = ( 0.0000000 0.5132002 0.0000000), wk = 0.0296296 k( 14) = ( 0.0000000 0.5132002 0.1247365), wk = 0.0592593 k( 15) = ( 0.0000000 0.5132002 0.2494731), wk = 0.0592593 k( 16) = ( 0.1111111 0.1924501 0.0000000), wk = 0.0296296 k( 17) = ( 0.1111111 0.1924501 0.1247365), wk = 0.0592593 k( 18) = ( 0.1111111 0.1924501 0.2494731), wk = 0.0592593 k( 19) = ( 0.1111111 0.3207501 0.0000000), wk = 0.0592593 k( 20) = ( 0.1111111 0.3207501 0.1247365), wk = 0.1185185 k( 21) = ( 0.1111111 0.3207501 0.2494731), wk = 0.1185185 k( 22) = ( 0.1111111 0.4490502 0.0000000), wk = 0.0592593 k( 23) = ( 0.1111111 0.4490502 0.1247365), wk = 0.1185185 k( 24) = ( 0.1111111 0.4490502 0.2494731), wk = 0.1185185 k( 25) = ( 0.1111111 0.5773503 0.0000000), wk = 0.0296296 k( 26) = ( 0.1111111 0.5773503 0.1247365), wk = 0.0592593 k( 27) = ( 0.1111111 0.5773503 0.2494731), wk = 0.0592593 k( 28) = ( 0.2222222 0.3849002 0.0000000), wk = 0.0296296 k( 29) = ( 0.2222222 0.3849002 0.1247365), wk = 0.0592593 k( 30) = ( 0.2222222 0.3849002 0.2494731), wk = 0.0592593 k( 31) = ( 0.2222222 0.5132002 0.0000000), wk = 0.0592593 k( 32) = ( 0.2222222 0.5132002 0.1247365), wk = 0.1185185 k( 33) = ( 0.2222222 0.5132002 0.2494731), wk = 0.1185185 k( 34) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0098765 k( 35) = ( 0.3333333 0.5773503 0.1247365), wk = 0.0197531 k( 36) = ( 0.3333333 0.5773503 0.2494731), wk = 0.0197531 Dense grid: 71401 G-vectors FFT dimensions: ( 48, 48, 80) Estimated max dynamical RAM per process > 314.88 MB Initial potential from superposition of free atoms starting charge 15.99540, renormalised to 16.00000 Starting wfcs are 16 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 3.2 secs Self-consistent Calculation iteration # 1 ecut= 150.00 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 7.7 secs total energy = -135.31561235 Ry estimated scf accuracy < 1.21899470 Ry iteration # 2 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.62E-03, avg # of iterations = 2.2 total cpu time spent up to now is 12.8 secs total energy = -135.73261905 Ry estimated scf accuracy < 0.81960228 Ry iteration # 3 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.8 secs total energy = -135.84108896 Ry estimated scf accuracy < 0.01815367 Ry iteration # 4 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 4.0 total cpu time spent up to now is 23.7 secs total energy = -135.85503978 Ry estimated scf accuracy < 0.02553725 Ry iteration # 5 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.9 total cpu time spent up to now is 28.1 secs total energy = -135.85651093 Ry estimated scf accuracy < 0.00422712 Ry iteration # 6 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.6 total cpu time spent up to now is 32.1 secs total energy = -135.85589536 Ry estimated scf accuracy < 0.00254534 Ry iteration # 7 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 36.6 secs total energy = -135.85600734 Ry estimated scf accuracy < 0.00037740 Ry iteration # 8 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 3.4 total cpu time spent up to now is 42.1 secs total energy = -135.85616908 Ry estimated scf accuracy < 0.00000806 Ry iteration # 9 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 4.0 total cpu time spent up to now is 47.6 secs total energy = -135.85617130 Ry estimated scf accuracy < 0.00001484 Ry iteration # 10 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 51.5 secs total energy = -135.85616954 Ry estimated scf accuracy < 0.00000627 Ry iteration # 11 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 1.9 total cpu time spent up to now is 55.8 secs total energy = -135.85616997 Ry estimated scf accuracy < 0.00000087 Ry iteration # 12 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.43E-09, avg # of iterations = 2.2 total cpu time spent up to now is 60.0 secs total energy = -135.85616996 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 2.3 total cpu time spent up to now is 64.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8977 PWs) bands (ev): -8.1698 -6.0931 0.9883 6.0485 6.0485 6.6908 6.6908 6.8907 k = 0.0000 0.0000 0.1247 ( 8977 PWs) bands (ev): -8.0213 -6.3717 1.4988 6.0605 6.1066 6.1066 6.6262 6.6262 k = 0.0000 0.0000 0.2495 ( 8947 PWs) bands (ev): -7.5987 -6.9851 2.7863 4.4390 6.2618 6.2619 6.4603 6.4603 k = 0.0000 0.1283 0.0000 ( 8950 PWs) bands (ev): -8.0169 -6.0075 1.1723 5.3516 5.8548 6.0093 6.6616 6.8211 k = 0.0000 0.1283 0.1247 ( 8963 PWs) bands (ev): -7.8714 -6.2728 1.6439 5.3863 5.6181 5.9252 6.5363 6.5772 k = 0.0000 0.1283 0.2495 ( 8948 PWs) bands (ev): -7.4587 -6.8628 2.8215 4.2726 5.7534 6.1157 6.1269 6.3643 k = 0.0000 0.2566 0.0000 ( 8944 PWs) bands (ev): -7.5834 -5.7934 1.7062 3.8699 4.7631 5.4551 6.5307 6.5641 k = 0.0000 0.2566 0.1247 ( 8948 PWs) bands (ev): -7.4483 -6.0170 2.0035 4.0059 4.5260 5.5444 6.4057 6.4117 k = 0.0000 0.2566 0.2495 ( 8952 PWs) bands (ev): -7.0685 -6.5313 2.7091 3.5259 4.9357 5.7897 5.7932 6.1192 k = 0.0000 0.3849 0.0000 ( 8950 PWs) bands (ev): -6.9607 -5.5863 2.4394 2.5451 3.6016 5.0824 6.0368 6.3502 k = 0.0000 0.3849 0.1247 ( 8945 PWs) bands (ev): -6.8469 -5.7385 2.0080 2.9830 3.7048 5.1844 6.1215 6.2046 k = 0.0000 0.3849 0.2495 ( 8942 PWs) bands (ev): -6.5342 -6.1129 2.0256 2.4546 4.7980 5.4669 5.7929 5.8534 k = 0.0000 0.5132 0.0000 ( 8936 PWs) bands (ev): -6.3741 -5.5636 1.6296 2.8688 3.4088 4.8679 5.3230 6.2280 k = 0.0000 0.5132 0.1247 ( 8913 PWs) bands (ev): -6.2941 -5.6346 1.4315 2.3875 4.0091 4.9757 5.6842 6.0690 k = 0.0000 0.5132 0.2495 ( 8901 PWs) bands (ev): -6.0847 -5.8304 1.3548 1.7097 5.0607 5.2756 5.6891 5.8043 k = 0.1111 0.1925 0.0000 ( 8945 PWs) bands (ev): -7.7232 -5.8570 1.5317 4.5300 4.7412 5.7772 6.4302 6.6591 k = 0.1111 0.1925 0.1247 ( 8937 PWs) bands (ev): -7.5845 -6.0947 1.9033 4.5439 4.7082 5.6466 6.3191 6.5090 k = 0.1111 0.1925 0.2495 ( 8940 PWs) bands (ev): -7.1931 -6.6353 2.7985 3.8103 5.1988 5.6294 6.0477 6.0644 k = 0.1111 0.3208 0.0000 ( 8938 PWs) bands (ev): -7.1906 -5.6420 2.2099 3.1825 3.8073 5.1492 6.1247 6.2766 k = 0.1111 0.3208 0.1247 ( 8951 PWs) bands (ev): -7.0677 -5.8231 2.2008 3.3269 3.9516 5.0739 5.9430 6.3501 k = 0.1111 0.3208 0.2495 ( 8943 PWs) bands (ev): -6.7262 -6.2556 2.4244 2.9071 4.8014 5.2055 5.6025 6.0164 k = 0.1111 0.4491 0.0000 ( 8948 PWs) bands (ev): -6.5599 -5.5309 2.0600 3.0553 3.1833 4.5828 5.6348 5.8872 k = 0.1111 0.4491 0.1247 ( 8932 PWs) bands (ev): -6.4663 -5.6318 1.8128 2.6375 3.8508 4.6691 5.6166 6.0046 k = 0.1111 0.4491 0.2495 ( 8927 PWs) bands (ev): -6.2155 -5.8956 1.7289 2.0632 4.5619 5.0672 5.4117 6.0481 k = 0.1111 0.5774 0.0000 ( 8920 PWs) bands (ev): -6.1888 -5.5826 1.6383 2.8654 3.7122 4.3743 5.1160 5.7950 k = 0.1111 0.5774 0.1247 ( 8927 PWs) bands (ev): -6.1233 -5.6290 1.4722 2.3888 3.9775 4.7237 5.3963 5.7628 k = 0.1111 0.5774 0.2495 ( 8912 PWs) bands (ev): -5.9565 -5.7653 1.3891 1.7164 4.4390 4.9844 5.5340 6.0260 k = 0.2222 0.3849 0.0000 ( 8939 PWs) bands (ev): -6.6349 -5.5184 2.6468 2.9071 3.0365 4.4664 5.4333 5.7860 k = 0.2222 0.3849 0.1247 ( 8945 PWs) bands (ev): -6.5363 -5.6323 2.2812 2.5726 4.0414 4.2232 5.2255 6.0893 k = 0.2222 0.3849 0.2495 ( 8934 PWs) bands (ev): -6.2698 -5.9241 2.0930 2.3005 4.2225 4.5873 5.3760 6.1154 k = 0.2222 0.5132 0.0000 ( 8916 PWs) bands (ev): -6.1070 -5.5599 2.0409 2.9900 3.6943 3.8297 4.9942 5.1509 k = 0.2222 0.5132 0.1247 ( 8922 PWs) bands (ev): -6.0465 -5.6007 1.9426 2.5330 3.4040 4.5564 4.7862 5.6607 k = 0.2222 0.5132 0.2495 ( 8902 PWs) bands (ev): -5.8939 -5.7216 1.8196 2.0266 3.5343 4.0693 5.6887 6.1052 k = 0.3333 0.5774 0.0000 ( 8892 PWs) bands (ev): -5.7460 -5.7459 2.1701 3.1388 3.1388 4.4823 4.5463 4.5463 k = 0.3333 0.5774 0.1247 ( 8895 PWs) bands (ev): -5.7312 -5.7311 2.3297 2.6565 2.6566 4.1589 5.1970 5.1970 k = 0.3333 0.5774 0.2495 ( 8919 PWs) bands (ev): -5.7068 -5.7068 2.1831 2.1831 2.7875 3.4642 5.9783 5.9783 highest occupied level (ev): 6.8907 ! total energy = -135.85616995 Ry total all-electron energy = -1190.739331 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -1.75330425 Ry hartree contribution = 11.48833473 Ry xc contribution = -17.08726821 Ry ewald contribution = -43.18933564 Ry one-center paw contrib. = -85.31459657 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00004575 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00004575 atom 3 type 2 force = -0.00000000 -0.00000000 0.00004575 atom 4 type 2 force = 0.00000000 0.00000000 0.00004575 Total force = 0.000091 Total SCF correction = 0.000013 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.52 0.00000390 0.00000000 -0.00000000 0.57 0.00 -0.00 0.00000000 0.00000390 -0.00000000 0.00 0.57 -0.00 0.00000000 0.00000000 0.00000289 0.00 0.00 0.43 init_run : 3.05s CPU 3.13s WALL ( 1 calls) electrons : 60.12s CPU 61.25s WALL ( 1 calls) forces : 0.71s CPU 0.74s WALL ( 1 calls) stress : 1.67s CPU 1.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.38s WALL ( 1 calls) potinit : 0.22s CPU 0.23s WALL ( 1 calls) hinit0 : 0.33s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 48.25s CPU 48.32s WALL ( 13 calls) sum_band : 8.30s CPU 8.85s WALL ( 13 calls) v_of_rho : 0.56s CPU 0.57s WALL ( 14 calls) newd : 0.98s CPU 1.53s WALL ( 14 calls) PAW_pot : 2.19s CPU 2.19s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.74s CPU 1.75s WALL ( 1044 calls) cegterg : 39.98s CPU 40.04s WALL ( 468 calls) Called by *egterg: cdiaghg : 0.11s CPU 0.11s WALL ( 1568 calls) h_psi : 34.90s CPU 34.95s WALL ( 1604 calls) s_psi : 3.15s CPU 3.16s WALL ( 1604 calls) g_psi : 0.13s CPU 0.13s WALL ( 1100 calls) Called by h_psi: h_psi:calbec : 3.41s CPU 3.41s WALL ( 1604 calls) vloc_psi : 28.19s CPU 28.22s WALL ( 1604 calls) add_vuspsi : 3.22s CPU 3.23s WALL ( 1604 calls) General routines calbec : 5.00s CPU 5.01s WALL ( 2252 calls) fft : 0.23s CPU 0.23s WALL ( 179 calls) ffts : 0.02s CPU 0.02s WALL ( 13 calls) fftw : 31.12s CPU 31.17s WALL ( 24824 calls) Parallel routines PWSCF : 1m 5.64s CPU 1m 7.03s WALL This run was terminated on: 16:35:48 3Jun2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=