Program PWSCF v.7.4 starts on 3Dec2024 at 17:28:21 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 & OpenMP), running on 256 processor cores Number of MPI processes: 16 Threads/MPI process: 16 MPI processes distributed on 1 nodes 345672 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input 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) = 4 file Ca.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Al.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized file O.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead R & G space division: proc/nbgrp/npool/nimage = 16 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 548 274 78 20173 7139 1103 Max 549 275 79 20175 7140 1106 Sum 8779 4387 1251 322781 114225 17667 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 15.3709 a.u. unit-cell volume = 1443.3262 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 138.00 number of Kohn-Sham states= 83 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 560.0000 Ry scf convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-08 force convergence thresh. = 1.0E-05 press convergence thresh. = 5.0E-01 Exchange-correlation= SLA PW PSX PSC ( 1 4 10 8 0 0 0) nstep = 0 Hubbard projectors: ortho-atomic Hubbard parameters of DFT+U (Dudarev formulation) in eV: U(Fe1-3d) = 4.0000 U(Fe2-3d) = 4.0000 Internal variables: lda_plus_u =T, lda_plus_u_kind = 0 celldm(1)= 15.370855 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.879855 0.336047 -0.336047 ) a(2) = ( -0.879855 -0.336047 0.336047 ) a(3) = ( 0.879855 0.336047 0.336047 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.568275 1.487889 0.000000 ) b(2) = ( -0.568275 0.000000 1.487889 ) b(3) = ( 0.000000 1.487889 1.487889 ) PseudoPot. # 1 for Ca read from file: /nobackup/shmr69/QE/qe-7.3_working/pseudo/Ca.pbesol-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: d82ba99d8423a2e6fb1e10bdc9589728 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.4.1 Shape of augmentation charge: PSQ Using radial grid of 1169 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 Fe read from file: /nobackup/shmr69/QE/qe-7.3_working/pseudo/Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: 4d7ec5aa2156491519a4322664fbbf52 Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1191 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 Fe read from file: /nobackup/shmr69/QE/qe-7.3_working/pseudo/Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: 4d7ec5aa2156491519a4322664fbbf52 Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1191 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. # 4 for Al read from file: /nobackup/shmr69/QE/qe-7.3_working/pseudo/Al.pbesol-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 3401bcfaaf5f9b08e46a00870a1ef39d Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 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. # 5 for O read from file: /nobackup/shmr69/QE/qe-7.3_working/pseudo/O.pbesol-n-kjpaw_psl.1.0.0.UPF MD5 check sum: d41d487cc607a244f39bc265f7dc8b54 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1095 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 Ca 10.00 40.07800 Ca( 1.00) Fe1 16.00 55.84500 Fe( 1.00) Fe2 16.00 55.84500 Fe( 1.00) Al 3.00 26.98200 Al( 1.00) O 6.00 15.99900 O ( 1.00) Starting magnetic structure atomic species magnetization Ca 0.000 Fe1 0.312 Fe2 -0.312 Al 0.000 O 0.000 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 -1 -1 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( -0.1920390 0.3150794 0.3441918 ) 2 Ca tau( 2) = ( -0.6878163 0.0209673 0.0081451 ) 3 Ca tau( 3) = ( -0.1920389 0.0209673 0.0081451 ) 4 Ca tau( 4) = ( -0.6878163 0.3150794 0.3441918 ) 5 Fe1 tau( 5) = ( 0.0000000 0.0000000 0.3369130 ) 6 Fe2 tau( 6) = ( 0.0000000 0.3360467 0.0008663 ) 7 Al tau( 7) = ( -0.4399276 0.3865444 0.0290297 ) 8 Al tau( 8) = ( -0.4399276 -0.0504977 0.3650764 ) 9 O tau( 9) = ( 0.0264449 0.1651374 0.5064788 ) 10 O tau( 10) = ( -0.9063002 0.1709093 0.1704321 ) 11 O tau( 11) = ( 0.0264449 0.1709093 0.1704321 ) 12 O tau( 12) = ( -0.0264449 0.5011840 0.1704321 ) 13 O tau( 13) = ( -0.2563018 0.2867668 -0.0184342 ) 14 O tau( 14) = ( -0.6235534 0.0492799 0.3176125 ) 15 O tau( 15) = ( -0.2563018 0.0492799 0.3176125 ) 16 O tau( 16) = ( -0.6235534 0.2867668 -0.0184342 ) 17 O tau( 17) = ( -1.3197829 0.0977815 -0.0840332 ) 18 O tau( 18) = ( 0.4399276 0.2382651 0.2520135 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ca tau( 1) = ( 0.5779340 0.6212500 0.9809220 ) 2 Ca tau( 2) = ( 0.4220660 0.4029880 0.0433160 ) 3 Ca tau( 3) = ( 0.1403280 0.1212500 0.0433160 ) 4 Ca tau( 4) = ( 0.8596720 0.9029880 0.9809220 ) 5 Fe1 tau( 5) = ( 0.0000000 0.5012890 0.5012890 ) 6 Fe2 tau( 6) = ( 0.5000000 0.0012890 0.5012890 ) 7 Al tau( 7) = ( 0.8251350 0.2931930 0.6183280 ) 8 Al tau( 8) = ( 0.1748650 0.7931930 0.4680580 ) 9 O tau( 9) = ( 0.2306780 0.7385560 0.9992900 ) 10 O tau( 10) = ( 0.7693220 0.7686120 0.5078780 ) 11 O tau( 11) = ( 0.2392660 0.2385560 0.5078780 ) 12 O tau( 12) = ( 0.7607340 0.2686120 0.9992900 ) 13 O tau( 13) = ( 0.5723270 0.1182220 0.3992490 ) 14 O tau( 14) = ( 0.4276730 0.8269220 0.5458950 ) 15 O tau( 15) = ( 0.2189730 0.6182220 0.5458950 ) 16 O tau( 16) = ( 0.7810270 0.3269220 0.3992490 ) 17 O tau( 17) = ( 0.8954880 0.6249680 0.0204560 ) 18 O tau( 18) = ( 0.1045120 0.1249680 0.7294800 ) number of k points= 58 Gaussian smearing, width (Ry)= 0.0030 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.2479814 0.2479814), wk = 0.0185185 k( 3) = ( 0.0000000 0.4959629 0.4959629), wk = 0.0370370 k( 4) = ( -0.0000000 -0.7439443 -0.7439443), wk = 0.0092593 k( 5) = ( -0.0947125 0.0000000 0.2479814), wk = 0.0185185 k( 6) = ( -0.0947125 0.2479814 0.4959629), wk = 0.0185185 k( 7) = ( -0.0947125 0.4959629 0.7439443), wk = 0.0185185 k( 8) = ( -0.1894251 0.0000000 0.4959629), wk = 0.0370370 k( 9) = ( -0.1894251 0.2479814 0.7439443), wk = 0.0185185 k( 10) = ( -0.1894251 0.4959629 0.9919257), wk = 0.0370370 k( 11) = ( -0.1894251 -0.2479814 0.2479814), wk = 0.0185185 k( 12) = ( 0.2841376 0.0000000 -0.7439443), wk = 0.0092593 k( 13) = ( 0.2841376 0.2479814 -0.4959629), wk = 0.0185185 k( 14) = ( -0.2841376 0.7439443 0.4959629), wk = 0.0092593 k( 15) = ( -0.2841376 -0.0000000 -0.2479814), wk = 0.0185185 k( 16) = ( -0.3788502 0.7439443 0.7439443), wk = 0.0185185 k( 17) = ( -0.3788502 -0.2479814 -0.2479814), wk = 0.0185185 k( 18) = ( -0.3788502 -0.0000000 -0.0000000), wk = 0.0185185 k( 19) = ( 0.0947125 0.9919257 -0.2479814), wk = 0.0185185 k( 20) = ( 0.0947125 -0.2479814 -1.4878886), wk = 0.0092593 k( 21) = ( 0.0000000 0.7439443 -0.2479814), wk = 0.0185185 k( 22) = ( 0.0000000 0.9919257 -0.0000000), wk = 0.0185185 k( 23) = ( 0.0000000 -0.2479814 -1.2399071), wk = 0.0185185 k( 24) = ( -0.0947125 0.7439443 0.0000000), wk = 0.0092593 k( 25) = ( 0.0947125 0.2479814 0.0000000), wk = 0.0092593 k( 26) = ( 0.0947125 -0.2479814 0.0000000), wk = 0.0092593 k( 27) = ( 0.0947125 0.2479814 -0.4959629), wk = 0.0185185 k( 28) = ( 0.0947125 0.4959629 0.2479814), wk = 0.0185185 k( 29) = ( 0.0947125 -0.4959629 -0.2479814), wk = 0.0185185 k( 30) = ( 0.0947125 0.4959629 -0.7439443), wk = 0.0185185 k( 31) = ( 0.0947125 0.7439443 0.4959629), wk = 0.0185185 k( 32) = ( 0.0947125 -0.7439443 -0.4959629), wk = 0.0185185 k( 33) = ( 0.1894251 0.4959629 0.0000000), wk = 0.0185185 k( 34) = ( 0.1894251 -0.4959629 0.0000000), wk = 0.0185185 k( 35) = ( 0.1894251 0.2479814 -0.7439443), wk = 0.0185185 k( 36) = ( 0.1894251 0.7439443 0.2479814), wk = 0.0185185 k( 37) = ( 0.1894251 -0.7439443 -0.2479814), wk = 0.0185185 k( 38) = ( 0.1894251 0.4959629 -0.9919257), wk = 0.0370370 k( 39) = ( 0.1894251 -0.2479814 -0.2479814), wk = 0.0185185 k( 40) = ( -0.2841376 -0.7439443 0.0000000), wk = 0.0046296 k( 41) = ( -0.2841376 0.7439443 0.0000000), wk = 0.0046296 k( 42) = ( -0.2841376 0.2479814 0.4959629), wk = 0.0185185 k( 43) = ( -0.2841376 -0.4959629 0.2479814), wk = 0.0185185 k( 44) = ( -0.2841376 0.4959629 -0.2479814), wk = 0.0185185 k( 45) = ( 0.2841376 0.7439443 -0.4959629), wk = 0.0092593 k( 46) = ( 0.2841376 0.4959629 0.7439443), wk = 0.0185185 k( 47) = ( 0.2841376 -0.2479814 -0.0000000), wk = 0.0092593 k( 48) = ( 0.2841376 0.2479814 0.0000000), wk = 0.0092593 k( 49) = ( 0.3788502 -0.2479814 0.2479814), wk = 0.0185185 k( 50) = ( -0.0947125 0.9919257 0.2479814), wk = 0.0185185 k( 51) = ( -0.0947125 -0.2479814 0.9919257), wk = 0.0185185 k( 52) = ( -0.0947125 0.2479814 -0.9919257), wk = 0.0185185 k( 53) = ( -0.0947125 -0.2479814 1.4878886), wk = 0.0092593 k( 54) = ( -0.0947125 -1.4878886 -0.2479814), wk = 0.0185185 k( 55) = ( -0.0000000 -0.2479814 0.7439443), wk = 0.0185185 k( 56) = ( 0.0000000 -0.0000000 0.9919257), wk = 0.0185185 k( 57) = ( 0.0947125 0.7439443 0.0000000), wk = 0.0092593 k( 58) = ( 0.0947125 0.0000000 0.7439443), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593 k( 5) = ( -0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( -0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( -0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( -0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 9) = ( -0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 10) = ( -0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 11) = ( -0.0000000 0.3333333 -0.1666667), wk = 0.0185185 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 14) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 17) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 19) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 22) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 23) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0185185 k( 24) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 25) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0092593 k( 26) = ( -0.1666667 0.0000000 -0.0000000), wk = 0.0092593 k( 27) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 28) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0185185 k( 29) = ( -0.1666667 0.0000000 -0.1666667), wk = 0.0185185 k( 30) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 31) = ( 0.0000000 -0.1666667 0.5000000), wk = 0.0185185 k( 32) = ( -0.1666667 0.0000000 -0.3333333), wk = 0.0185185 k( 33) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 35) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 36) = ( 0.0000000 -0.3333333 0.5000000), wk = 0.0185185 k( 37) = ( -0.3333333 0.0000000 -0.1666667), wk = 0.0185185 k( 38) = ( 0.3333333 -0.6666667 -0.0000000), wk = 0.0370370 k( 39) = ( -0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 40) = ( -0.0000000 0.5000000 -0.5000000), wk = 0.0046296 k( 41) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0046296 k( 42) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 43) = ( -0.0000000 0.5000000 -0.3333333), wk = 0.0185185 k( 44) = ( 0.5000000 -0.0000000 -0.1666667), wk = 0.0185185 k( 45) = ( 0.1666667 -0.6666667 0.3333333), wk = 0.0092593 k( 46) = ( -0.3333333 -0.1666667 0.6666667), wk = 0.0185185 k( 47) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 48) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 49) = ( -0.5000000 -0.1666667 0.3333333), wk = 0.0185185 k( 50) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.3333333 0.5000000 0.1666667), wk = 0.0185185 k( 52) = ( 0.5000000 -0.3333333 -0.3333333), wk = 0.0185185 k( 53) = ( -0.5000000 0.6666667 0.3333333), wk = 0.0092593 k( 54) = ( -0.3333333 0.5000000 -0.6666667), wk = 0.0185185 k( 55) = ( -0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 56) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 57) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 58) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0185185 Dense grid: 322781 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 114225 G-vectors FFT dimensions: ( 81, 81, 81) Dynamical RAM for wfc: 1.13 MB Dynamical RAM for wfc (w. buffer): 132.17 MB Dynamical RAM for U proj.: 0.14 MB Dynamical RAM for U proj. (w. buff.): 15.92 MB Dynamical RAM for str. fact: 1.54 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 3.05 MB Dynamical RAM for qrad: 18.99 MB Dynamical RAM for rho,v,vnew: 7.12 MB Dynamical RAM for rhoin: 2.37 MB Dynamical RAM for rho*nmix: 9.85 MB Dynamical RAM for G-vectors: 1.21 MB Dynamical RAM for h,s,v(r/c): 1.26 MB Dynamical RAM for : 0.28 MB Dynamical RAM for psi: 2.26 MB Dynamical RAM for hpsi: 2.26 MB Dynamical RAM for spsi: 2.26 MB Dynamical RAM for wfcinit/wfcrot: 2.42 MB Dynamical RAM for addusdens: 60.65 MB Dynamical RAM for addusforce: 66.27 MB Dynamical RAM for addusstress: 62.34 MB Estimated static dynamical RAM per process > 189.50 MB Estimated max dynamical RAM per process > 265.61 MB Estimated total dynamical RAM > 4.15 GB Writing config-init to output data dir ./tmp/Ca2FeAlO5.save/ : XML data file Called by init_run: Called by electrons: Called by c_bands: Called by sum_band: Called by *egterg: Called by h_psi: General routines Parallel routines Hubbard U routines PAW routines PWSCF : 0.95s CPU 0.58s WALL This run was terminated on: 17:28:22 3Dec2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=