Program PWSCF v.6.7MaX starts on 2Jun2021 at 11:26:47 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 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 90 26 4461 4461 668 Max 92 92 27 4464 4464 671 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 > 23.37 MB Estimated total dynamical RAM > 373.88 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 0.4 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 0.8 secs total energy = -135.31588559 Ry estimated scf accuracy < 1.21894998 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 1.2 secs total energy = -135.73252848 Ry estimated scf accuracy < 0.81995413 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 1.6 secs total energy = -135.84230126 Ry estimated scf accuracy < 0.01744600 Ry iteration # 4 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.9 total cpu time spent up to now is 2.1 secs total energy = -135.85502766 Ry estimated scf accuracy < 0.02394612 Ry iteration # 5 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 1.9 total cpu time spent up to now is 2.5 secs total energy = -135.85642808 Ry estimated scf accuracy < 0.00384459 Ry iteration # 6 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 1.7 total cpu time spent up to now is 2.8 secs total energy = -135.85591223 Ry estimated scf accuracy < 0.00222285 Ry iteration # 7 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3.2 secs total energy = -135.85601603 Ry estimated scf accuracy < 0.00032257 Ry iteration # 8 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 3.4 total cpu time spent up to now is 3.7 secs total energy = -135.85617266 Ry estimated scf accuracy < 0.00001715 Ry iteration # 9 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.2 total cpu time spent up to now is 4.2 secs total energy = -135.85617136 Ry estimated scf accuracy < 0.00002552 Ry iteration # 10 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 1.1 total cpu time spent up to now is 4.5 secs total energy = -135.85616943 Ry estimated scf accuracy < 0.00000885 Ry iteration # 11 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.8 total cpu time spent up to now is 4.9 secs total energy = -135.85616977 Ry estimated scf accuracy < 0.00000160 Ry iteration # 12 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.98E-09, avg # of iterations = 2.8 total cpu time spent up to now is 5.3 secs total energy = -135.85616994 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.8 total cpu time spent up to now is 5.6 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 6.6907 6.6907 6.8907 k = 0.0000 0.0000 0.1247 ( 8977 PWs) bands (ev): -8.0213 -6.3717 1.4988 6.0604 6.1065 6.1066 6.6261 6.6261 k = 0.0000 0.0000 0.2495 ( 8947 PWs) bands (ev): -7.5987 -6.9852 2.7862 4.4389 6.2618 6.2618 6.4602 6.4603 k = 0.0000 0.1283 0.0000 ( 8950 PWs) bands (ev): -8.0169 -6.0076 1.1723 5.3516 5.8547 6.0092 6.6616 6.8210 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 4.2725 5.7534 6.1156 6.1269 6.3642 k = 0.0000 0.2566 0.0000 ( 8944 PWs) bands (ev): -7.5834 -5.7934 1.7062 3.8698 4.7631 5.4550 6.5307 6.5641 k = 0.0000 0.2566 0.1247 ( 8948 PWs) bands (ev): -7.4484 -6.0170 2.0035 4.0059 4.5259 5.5444 6.4057 6.4116 k = 0.0000 0.2566 0.2495 ( 8952 PWs) bands (ev): -7.0686 -6.5313 2.7091 3.5259 4.9357 5.7897 5.7931 6.1191 k = 0.0000 0.3849 0.0000 ( 8950 PWs) bands (ev): -6.9607 -5.5863 2.4394 2.5451 3.6015 5.0823 6.0367 6.3501 k = 0.0000 0.3849 0.1247 ( 8945 PWs) bands (ev): -6.8470 -5.7385 2.0080 2.9829 3.7048 5.1844 6.1215 6.2045 k = 0.0000 0.3849 0.2495 ( 8942 PWs) bands (ev): -6.5342 -6.1130 2.0256 2.4546 4.7980 5.4669 5.7928 5.8533 k = 0.0000 0.5132 0.0000 ( 8936 PWs) bands (ev): -6.3742 -5.5636 1.6296 2.8688 3.4088 4.8678 5.3229 6.2279 k = 0.0000 0.5132 0.1247 ( 8913 PWs) bands (ev): -6.2941 -5.6346 1.4315 2.3875 4.0091 4.9757 5.6841 6.0690 k = 0.0000 0.5132 0.2495 ( 8901 PWs) bands (ev): -6.0847 -5.8305 1.3548 1.7096 5.0607 5.2756 5.6890 5.8043 k = 0.1111 0.1925 0.0000 ( 8945 PWs) bands (ev): -7.7233 -5.8570 1.5317 4.5300 4.7412 5.7772 6.4301 6.6591 k = 0.1111 0.1925 0.1247 ( 8937 PWs) bands (ev): -7.5845 -6.0948 1.9033 4.5439 4.7082 5.6465 6.3190 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 6.0643 k = 0.1111 0.3208 0.0000 ( 8938 PWs) bands (ev): -7.1906 -5.6420 2.2099 3.1825 3.8073 5.1492 6.1246 6.2766 k = 0.1111 0.3208 0.1247 ( 8951 PWs) bands (ev): -7.0677 -5.8231 2.2007 3.3269 3.9516 5.0739 5.9429 6.3501 k = 0.1111 0.3208 0.2495 ( 8943 PWs) bands (ev): -6.7262 -6.2557 2.4243 2.9071 4.8013 5.2054 5.6024 6.0164 k = 0.1111 0.4491 0.0000 ( 8948 PWs) bands (ev): -6.5600 -5.5310 2.0599 3.0553 3.1833 4.5828 5.6348 5.8871 k = 0.1111 0.4491 0.1247 ( 8932 PWs) bands (ev): -6.4663 -5.6319 1.8128 2.6375 3.8507 4.6690 5.6165 6.0045 k = 0.1111 0.4491 0.2495 ( 8927 PWs) bands (ev): -6.2155 -5.8956 1.7289 2.0631 4.5618 5.0671 5.4117 6.0481 k = 0.1111 0.5774 0.0000 ( 8920 PWs) bands (ev): -6.1889 -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 -5.6291 1.4722 2.3888 3.9775 4.7236 5.3963 5.7627 k = 0.1111 0.5774 0.2495 ( 8912 PWs) bands (ev): -5.9565 -5.7653 1.3891 1.7164 4.4390 4.9843 5.5340 6.0260 k = 0.2222 0.3849 0.0000 ( 8939 PWs) bands (ev): -6.6350 -5.5185 2.6468 2.9071 3.0364 4.4663 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 4.2231 5.2255 6.0892 k = 0.2222 0.3849 0.2495 ( 8934 PWs) bands (ev): -6.2699 -5.9242 2.0930 2.3004 4.2225 4.5872 5.3760 6.1154 k = 0.2222 0.5132 0.0000 ( 8916 PWs) bands (ev): -6.1070 -5.5599 2.0409 2.9899 3.6943 3.8297 4.9942 5.1508 k = 0.2222 0.5132 0.1247 ( 8922 PWs) bands (ev): -6.0465 -5.6007 1.9426 2.5330 3.4039 4.5563 4.7862 5.6606 k = 0.2222 0.5132 0.2495 ( 8902 PWs) bands (ev): -5.8939 -5.7217 1.8196 2.0266 3.5343 4.0692 5.6887 6.1052 k = 0.3333 0.5774 0.0000 ( 8892 PWs) bands (ev): -5.7460 -5.7460 2.1701 3.1387 3.1388 4.4823 4.5462 4.5463 k = 0.3333 0.5774 0.1247 ( 8895 PWs) bands (ev): -5.7312 -5.7312 2.3297 2.6565 2.6565 4.1589 5.1969 5.1969 k = 0.3333 0.5774 0.2495 ( 8919 PWs) bands (ev): -5.7069 -5.7068 2.1830 2.1831 2.7875 3.4642 5.9782 5.9783 highest occupied level (ev): 6.8907 ! total energy = -135.85616996 Ry total all-electron energy = -1190.739331 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -1.75345513 Ry hartree contribution = 11.48853160 Ry xc contribution = -17.08731772 Ry ewald contribution = -43.18933564 Ry one-center paw contrib. = -85.31459308 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 -0.00004542 atom 2 type 1 force = 0.00000000 0.00000000 -0.00004542 atom 3 type 2 force = 0.00000000 -0.00000000 0.00004542 atom 4 type 2 force = 0.00000000 0.00000000 0.00004542 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= 0.58 0.00000427 0.00000000 0.00000000 0.63 0.00 0.00 0.00000000 0.00000427 0.00000000 0.00 0.63 0.00 0.00000000 0.00000000 0.00000323 0.00 0.00 0.47 init_run : 0.31s CPU 0.33s WALL ( 1 calls) electrons : 5.15s CPU 5.20s WALL ( 1 calls) forces : 0.11s CPU 0.11s WALL ( 1 calls) stress : 0.22s CPU 0.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.16s CPU 0.16s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) hinit0 : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 3.51s CPU 3.53s WALL ( 13 calls) sum_band : 0.86s CPU 0.89s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) newd : 0.30s CPU 0.31s WALL ( 14 calls) PAW_pot : 0.45s CPU 0.45s WALL ( 14 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 1044 calls) cegterg : 2.96s CPU 2.97s WALL ( 468 calls) Called by *egterg: cdiaghg : 0.08s CPU 0.08s WALL ( 1574 calls) h_psi : 2.45s CPU 2.46s WALL ( 1610 calls) s_psi : 0.21s CPU 0.21s WALL ( 1610 calls) g_psi : 0.01s CPU 0.01s WALL ( 1106 calls) Called by h_psi: h_psi:calbec : 0.25s CPU 0.25s WALL ( 1610 calls) vloc_psi : 1.98s CPU 1.98s WALL ( 1610 calls) add_vuspsi : 0.21s CPU 0.22s WALL ( 1610 calls) General routines calbec : 0.37s CPU 0.37s WALL ( 2258 calls) fft : 0.04s CPU 0.04s WALL ( 179 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 2.18s CPU 2.20s WALL ( 24866 calls) Parallel routines fft_scatt_xy : 0.20s CPU 0.20s WALL ( 25058 calls) fft_scatt_yz : 0.86s CPU 0.87s WALL ( 25058 calls) PWSCF : 5.89s CPU 5.97s WALL This run was terminated on: 11:26:53 2Jun2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=