Program PWSCF v.7.1 starts on 8May2023 at 4:46:10 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), running on 6 processors MPI processes distributed on 1 nodes 85824 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 Atomic positions and unit cell read from directory: ./output/fes2.save/ Atomic positions from file used, from input discarded file Fe.pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Found identity + ( 0.0000 0.0000 -0.5000) symmetry This is a supercell, fractional translations are disabled R & G space division: proc/nbgrp/npool/nimage = 6 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 3868 2213 566 443941 191816 24898 Max 3869 2214 567 443943 191817 24901 Sum 23213 13281 3397 2663655 1150899 149397 Using Slab Decomposition bravais-lattice index = 1 lattice parameter (alat) = 20.4234 a.u. unit-cell volume = 8518.9643 (a.u.)^3 number of atoms/cell = 96 number of atomic types = 2 number of electrons = 640.00 number of Kohn-Sham states= 544 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 700.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 20.423442 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /home/senthilkumar/Documents/Wondows files 5/Fe.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6937dd8869269d380f34d80a720ff984 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 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. # 2 for S read from file: /home/senthilkumar/Documents/Wondows files 5/S.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7d5c1d74213945ef2fc185bdf7128ac5 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Using radial grid of 1151 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) S 6.00 32.06600 S ( 1.00) Starting magnetic structure atomic species magnetization Fe 0.200 S 0.000 6 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.0000000 0.2500001 0.2500001 ) 2 Fe tau( 2) = ( 0.2500001 0.2500001 0.0000000 ) 3 Fe tau( 3) = ( 0.2500001 0.0000000 0.2500001 ) 4 Fe tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 S tau( 5) = ( 0.1914440 0.0585560 0.4414441 ) 6 S tau( 6) = ( 0.0585560 0.4414441 0.1914440 ) 7 S tau( 7) = ( 0.4414441 0.1914440 0.0585560 ) 8 S tau( 8) = ( 0.3085561 0.3085561 0.3085561 ) 9 S tau( 9) = ( 0.1914440 0.1914440 0.1914440 ) 10 S tau( 10) = ( 0.0585560 0.3085561 0.4414441 ) 11 S tau( 11) = ( 0.4414441 0.0585560 0.3085561 ) 12 S tau( 12) = ( 0.3085561 0.4414441 0.0585560 ) 13 Fe tau( 13) = ( 0.0000000 0.2500001 0.7500002 ) 14 Fe tau( 14) = ( 0.2500001 0.2500001 0.5000001 ) 15 Fe tau( 15) = ( 0.2500001 0.0000000 0.7500002 ) 16 Fe tau( 16) = ( 0.0000000 0.0000000 0.5000001 ) 17 S tau( 17) = ( 0.1914440 0.0585560 0.9414442 ) 18 S tau( 18) = ( 0.0585560 0.4414441 0.6914441 ) 19 S tau( 19) = ( 0.4414441 0.1914440 0.5585561 ) 20 S tau( 20) = ( 0.3085561 0.3085561 0.8085562 ) 21 S tau( 21) = ( 0.1914440 0.1914440 0.6914441 ) 22 S tau( 22) = ( 0.0585560 0.3085561 0.9414442 ) 23 S tau( 23) = ( 0.4414441 0.0585560 0.8085562 ) 24 S tau( 24) = ( 0.3085561 0.4414441 0.5585561 ) 25 Fe tau( 25) = ( 0.0000000 0.7500002 0.2500001 ) 26 Fe tau( 26) = ( 0.2500001 0.7500002 0.0000000 ) 27 Fe tau( 27) = ( 0.2500001 0.5000001 0.2500001 ) 28 Fe tau( 28) = ( 0.0000000 0.5000001 0.0000000 ) 29 S tau( 29) = ( 0.1914440 0.5585561 0.4414441 ) 30 S tau( 30) = ( 0.0585560 0.9414442 0.1914440 ) 31 S tau( 31) = ( 0.4414441 0.6914441 0.0585560 ) 32 S tau( 32) = ( 0.3085561 0.8085562 0.3085561 ) 33 S tau( 33) = ( 0.1914440 0.6914441 0.1914440 ) 34 S tau( 34) = ( 0.0585560 0.8085562 0.4414441 ) 35 S tau( 35) = ( 0.4414441 0.5585561 0.3085561 ) 36 S tau( 36) = ( 0.3085561 0.9414442 0.0585560 ) 37 Fe tau( 37) = ( 0.0000000 0.7500002 0.7500002 ) 38 Fe tau( 38) = ( 0.2500001 0.7500002 0.5000001 ) 39 Fe tau( 39) = ( 0.2500001 0.5000001 0.7500002 ) 40 Fe tau( 40) = ( 0.0000000 0.5000001 0.5000001 ) 41 S tau( 41) = ( 0.1914440 0.5585561 0.9414442 ) 42 S tau( 42) = ( 0.0585560 0.9414442 0.6914441 ) 43 S tau( 43) = ( 0.4414441 0.6914441 0.5585561 ) 44 S tau( 44) = ( 0.3085561 0.8085562 0.8085562 ) 45 S tau( 45) = ( 0.1914440 0.6914441 0.6914441 ) 46 S tau( 46) = ( 0.0585560 0.8085562 0.9414442 ) 47 S tau( 47) = ( 0.4414441 0.5585561 0.8085562 ) 48 S tau( 48) = ( 0.3085561 0.9414442 0.5585561 ) 49 Fe tau( 49) = ( 0.5000001 0.2500001 0.2500001 ) 50 Fe tau( 50) = ( 0.7500002 0.2500001 0.0000000 ) 51 Fe tau( 51) = ( 0.7500002 0.0000000 0.2500001 ) 52 Fe tau( 52) = ( 0.5000001 0.0000000 0.0000000 ) 53 S tau( 53) = ( 0.6914441 0.0585560 0.4414441 ) 54 S tau( 54) = ( 0.5585561 0.4414441 0.1914440 ) 55 S tau( 55) = ( 0.9414442 0.1914440 0.0585560 ) 56 S tau( 56) = ( 0.8085562 0.3085561 0.3085561 ) 57 S tau( 57) = ( 0.6914441 0.1914440 0.1914440 ) 58 S tau( 58) = ( 0.5585561 0.3085561 0.4414441 ) 59 S tau( 59) = ( 0.9414442 0.0585560 0.3085561 ) 60 S tau( 60) = ( 0.8085562 0.4414441 0.0585560 ) 61 Fe tau( 61) = ( 0.5000001 0.2500001 0.7500002 ) 62 Fe tau( 62) = ( 0.7500002 0.2500001 0.5000001 ) 63 Fe tau( 63) = ( 0.7500002 0.0000000 0.7500002 ) 64 Fe tau( 64) = ( 0.5000001 0.0000000 0.5000001 ) 65 S tau( 65) = ( 0.6914441 0.0585560 0.9414442 ) 66 S tau( 66) = ( 0.5585561 0.4414441 0.6914441 ) 67 S tau( 67) = ( 0.9414442 0.1914440 0.5585561 ) 68 S tau( 68) = ( 0.8085562 0.3085561 0.8085562 ) 69 S tau( 69) = ( 0.6914441 0.1914440 0.6914441 ) 70 S tau( 70) = ( 0.5585561 0.3085561 0.9414442 ) 71 S tau( 71) = ( 0.9414442 0.0585560 0.8085562 ) 72 S tau( 72) = ( 0.8085562 0.4414441 0.5585561 ) 73 Fe tau( 73) = ( 0.5000001 0.7500002 0.2500001 ) 74 Fe tau( 74) = ( 0.7500002 0.7500002 0.0000000 ) 75 Fe tau( 75) = ( 0.7500002 0.5000001 0.2500001 ) 76 Fe tau( 76) = ( 0.5000001 0.5000001 0.0000000 ) 77 S tau( 77) = ( 0.6914441 0.5585561 0.4414441 ) 78 S tau( 78) = ( 0.5585561 0.9414442 0.1914440 ) 79 S tau( 79) = ( 0.9414442 0.6914441 0.0585560 ) 80 S tau( 80) = ( 0.8085562 0.8085562 0.3085561 ) 81 S tau( 81) = ( 0.6914441 0.6914441 0.1914440 ) 82 S tau( 82) = ( 0.5585561 0.8085562 0.4414441 ) 83 S tau( 83) = ( 0.9414442 0.5585561 0.3085561 ) 84 S tau( 84) = ( 0.8085562 0.9414442 0.0585560 ) 85 Fe tau( 85) = ( 0.5000001 0.7500002 0.7500002 ) 86 Fe tau( 86) = ( 0.7500002 0.7500002 0.5000001 ) 87 Fe tau( 87) = ( 0.7500002 0.5000001 0.7500002 ) 88 Fe tau( 88) = ( 0.5000001 0.5000001 0.5000001 ) 89 S tau( 89) = ( 0.6914441 0.5585561 0.9414442 ) 90 S tau( 90) = ( 0.5585561 0.9414442 0.6914441 ) 91 S tau( 91) = ( 0.9414442 0.6914441 0.5585561 ) 92 S tau( 92) = ( 0.8085562 0.8085562 0.8085562 ) 93 S tau( 93) = ( 0.6914441 0.6914441 0.6914441 ) 94 S tau( 94) = ( 0.5585561 0.8085562 0.9414442 ) 95 S tau( 95) = ( 0.9414442 0.5585561 0.8085562 ) 96 S tau( 96) = ( 0.8085562 0.9414442 0.5585561 ) number of k points= 5 Gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2000000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2000000 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.2000000 k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2000000 Dense grid: 2663655 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 1150899 G-vectors FFT dimensions: ( 135, 135, 135) Estimated max dynamical RAM per process > 2.79 GB Estimated total dynamical RAM > 16.77 GB Generating pointlists ... new r_m : 0.0860 (alat units) 1.7573 (a.u.) for type 1 new r_m : 0.0837 (alat units) 1.7089 (a.u.) for type 2 The potential is recalculated from file : ./output/fes2.save/charge-density Starting wfcs are 544 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged