Program PWSCF v.6.7MaX starts on 29Aug2024 at 16:18:56 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 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 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) = 3 Atomic positions and unit cell read from directory: ./BiFeO3.save/ Atomic positions from file used, from input discarded file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Bi.pbe-d-mt.UPF: wavefunction(s) 5F renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.3333 0.3333 0.3333) This is a supercell, fractional translations are disabled Program stopped by user request Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1153 460 124 157487 39791 5652 Max 1154 461 125 157496 39794 5665 Sum 4615 1843 499 629971 159171 22645 bravais-lattice index = 4 lattice parameter (alat) = 10.5600 a.u. unit-cell volume = 2538.0395 (a.u.)^3 number of atoms/cell = 30 number of atomic types = 4 number of electrons = 246.00 (up: 123.00, down: 123.00) number of Kohn-Sham states= 148 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) celldm(1)= 10.560016 celldm(2)= 0.000000 celldm(3)= 2.488708 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 2.488708 ) 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 0.401815 ) PseudoPot. # 1 for Fe read from file: /home/tarek/software/qe-7.3.1/pseudo/Fe.pbe-nd-rrkjus.UPF MD5 check sum: 3cae1d5f116da51a7024c0f8e103d580 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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: /home/tarek/software/qe-7.3.1/pseudo/Fe.pbe-nd-rrkjus.UPF MD5 check sum: 3cae1d5f116da51a7024c0f8e103d580 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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 Bi read from file: /home/tarek/software/qe-7.3.1/pseudo/Bi.pbe-d-mt.UPF MD5 check sum: 70f2d43a3ae72cb16dd153b0082c206c Pseudo is Norm-conserving, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 331 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 4 for O read from file: /home/tarek/software/qe-7.3.1/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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 Fe1 8.00 55.84500 Fe( 1.00) Fe2 8.00 55.84500 Fe( 1.00) Bi 15.00 208.98038 Bi( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Fe1 0.200 Fe2 -0.200 Bi 0.000 O 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe1 2 5.0000 0.0000 0.0000 0.0000 Fe2 2 5.0000 0.0000 0.0000 0.0000 3 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Fe1 tau( 1) = ( 0.0000000 0.0000000 0.5558263 ) 2 Fe2 tau( 2) = ( 0.5000002 0.2886753 0.1410410 ) 3 Fe1 tau( 3) = ( 0.5000002 0.2886753 1.3853967 ) 4 Fe2 tau( 4) = ( 0.0000000 0.5773505 0.9706114 ) 5 Fe1 tau( 5) = ( 0.0000000 0.5773505 2.2149671 ) 6 Fe2 tau( 6) = ( 0.0000000 0.0000000 1.8001818 ) 7 Bi tau( 7) = ( 0.0000000 0.5773505 0.4121425 ) 8 Bi tau( 8) = ( 0.5000002 0.2886753 0.8269277 ) 9 Bi tau( 9) = ( 0.0000000 0.0000000 1.2417130 ) 10 Bi tau( 10) = ( 0.0000000 0.5773505 1.6564981 ) 11 Bi tau( 11) = ( 0.5000002 0.2886753 2.0712834 ) 12 Bi tau( 12) = ( 0.0000000 0.0000000 2.4860687 ) 13 O tau( 13) = ( 0.5756657 0.5928269 0.2942215 ) 14 O tau( 14) = ( 0.7255705 0.0710711 0.2942215 ) 15 O tau( 15) = ( 0.1987643 0.2021277 0.2942215 ) 16 O tau( 16) = ( -0.1987643 0.7794781 0.7090068 ) 17 O tau( 17) = ( 0.2744299 0.6484217 0.7090068 ) 18 O tau( 18) = ( -0.0756655 0.3041517 0.7090068 ) 19 O tau( 19) = ( 0.5756657 0.0154764 1.1237919 ) 20 O tau( 20) = ( 0.2255703 0.3597464 1.1237919 ) 21 O tau( 21) = ( 0.6987645 0.4908028 1.1237919 ) 22 O tau( 22) = ( 0.8012360 0.2021277 1.5385772 ) 23 O tau( 23) = ( 0.2744299 0.0710711 1.5385772 ) 24 O tau( 24) = ( 0.4243347 0.5928269 1.5385772 ) 25 O tau( 25) = ( 0.0756655 0.3041517 1.9533623 ) 26 O tau( 26) = ( -0.2744299 0.6484217 1.9533623 ) 27 O tau( 27) = ( 0.1987643 0.7794781 1.9533623 ) 28 O tau( 28) = ( 0.3012358 0.4908028 2.3681476 ) 29 O tau( 29) = ( 0.7744300 0.3597464 2.3681476 ) 30 O tau( 30) = ( 0.4243347 0.0154764 2.3681476 ) number of k points= 2 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.7500000 Dense grid: 629971 G-vectors FFT dimensions: ( 90, 90, 216) Smooth grid: 159171 G-vectors FFT dimensions: ( 54, 54, 135) Estimated max dynamical RAM per process > 656.47 MB Estimated total dynamical RAM > 2.56 GB Writing output data file ./BiFeO3.save/ Message from routine add_xml_clocks_pw: label not found : electrons Called by init_run: Called by electrons: Called by c_bands: Called by *egterg: Called by h_psi: General routines Parallel routines Hubbard U routines PWSCF : 0.31s CPU 0.92s WALL This run was terminated on: 16:18:57 29Aug2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=