Program PWSCF v.6.7MaX starts on 3Jun2021 at 9:34:53 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 0.7 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 1.2 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 1.8 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 2.5 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 3.2 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 3.8 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 4.3 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 4.8 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 5.5 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 6.1 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 6.6 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 7.1 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 7.7 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 8.3 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 Writing output data file ./pwscf.save/ init_run : 0.34s CPU 0.55s WALL ( 1 calls) electrons : 5.13s CPU 7.61s WALL ( 1 calls) forces : 0.10s CPU 0.10s WALL ( 1 calls) stress : 0.22s CPU 0.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.18s CPU 0.28s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) hinit0 : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 3.49s CPU 5.49s WALL ( 13 calls) sum_band : 0.86s CPU 1.24s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 14 calls) newd : 0.31s CPU 0.32s WALL ( 14 calls) PAW_pot : 0.42s CPU 0.50s WALL ( 14 calls) mix_rho : 0.02s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 1044 calls) cegterg : 3.05s CPU 4.90s WALL ( 468 calls) Called by *egterg: cdiaghg : 0.07s CPU 0.11s WALL ( 1574 calls) h_psi : 2.88s CPU 4.61s WALL ( 1610 calls) s_psi : 0.06s CPU 0.11s WALL ( 1610 calls) g_psi : 0.01s CPU 0.01s WALL ( 1106 calls) Called by h_psi: h_psi:calbec : 0.17s CPU 0.29s WALL ( 1610 calls) vloc_psi : 2.56s CPU 4.06s WALL ( 1610 calls) add_vuspsi : 0.14s CPU 0.23s WALL ( 1610 calls) General routines calbec : 0.24s CPU 0.39s WALL ( 2258 calls) fft : 0.06s CPU 0.08s WALL ( 179 calls) ffts : 0.00s CPU 0.01s WALL ( 13 calls) fftw : 2.87s CPU 4.61s WALL ( 24866 calls) Parallel routines fft_scatt_xy : 0.11s CPU 0.18s WALL ( 25058 calls) fft_scatt_yz : 2.05s CPU 3.29s WALL ( 25058 calls) PWSCF : 5.92s CPU 8.71s WALL This run was terminated on: 9:35: 2 3Jun2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=