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
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JOB DONE.
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