Hello,
I was trying to relax a structure of BiVO4 using PBE pseudopotentials by using Quantum Espresso. But, after being finished the calculation, the starting of the output is given below:
Program PWSCF v.7.0 starts on 13May2023 at 12:13:55
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 20 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 20
64061 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Warning: card HUBBARD {ORTHO-ATOMIC} ignored
Warning: card U V1-3D 3.1 ignored
Warning: card U V2-3D 3.1 ignored
Warning: card U V3-3D 3.1 ignored
Warning: card U V4-3D 3.1 ignored
..........................................................................................................................................................
The Input file is given below:
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 1.0000000000d-08
forc_conv_thr = 1.0000000000d-04
outdir = '..'
prefix = 'bvo'
pseudo_dir = '../pseudo_dojo_ONCVPSP_v0.4/nc-sr-05_pbe_standard'
/
&SYSTEM
ecutrho = 5.0000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 24
nosym = .false.
ntyp = 3
occupations = 'fixed'
nspin = 2
starting_magnetization(1) = 2.0
starting_magnetization(2) = 2.0
starting_magnetization(3) = 2.0
starting_magnetization(4) = 2.0
starting_magnetization(5) = 2.0
starting_magnetization(6) = 2.0
starting_magnetization(7) = 2.0
starting_magnetization(8) = 2.0
tot_magnetization = 16.0
/
&ELECTRONS
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Bi 208.9804 Bi.upf
O 15.9994 O.upf
V 50.9415 V.upf
ATOMIC_POSITIONS crystal
V 0.5000000000 0.6252390000 0.5000000000
V 0.5000000000 0.8747610000 0.0000000000
V 0.0000000000 0.1252390000 0.0000000000
V 0.0000000000 0.3747610000 0.5000000000
Bi 0.0000000000 0.6250660000 0.0000000000
Bi 0.0000000000 0.8749340000 0.5000000000
Bi 0.5000000000 0.1250660000 0.5000000000
Bi 0.5000000000 0.3749340000 0.0000000000
O 0.3627040000 0.9532520000 0.7506820000
O 0.6372960000 0.9532520000 0.2493180000
O 0.6372960000 0.5467480000 0.7493180000
O 0.3627040000 0.5467480000 0.2506820000
O 0.2503190000 0.7963960000 0.1377710000
O 0.7496810000 0.7963960000 0.8622290000
O 0.7496810000 0.7036050000 0.3622290000
O 0.2503190000 0.7036050000 0.6377710000
O 0.8627040000 0.4532520000 0.2506820000
O 0.1372960000 0.4532520000 0.7493180000
O 0.1372960000 0.0467480000 0.2493180000
O 0.8627040000 0.0467480000 0.7506820000
O 0.7503200000 0.2963960000 0.6377700000
O 0.2496800000 0.2963960000 0.3622300000
O 0.2496800000 0.2036040000 0.8622300000
O 0.7503200000 0.2036040000 0.1377700000
K_POINTS automatic
7 3 7 0 0 0
CELL_PARAMETERS angstrom
5.2105300000 0.0000000000 0.0000000000
0.0000000000 11.8347000000 0.0000000000
0.0008151026 0.0000000000 5.2122699363
HUBBARD {ortho-atomic}
U V1-3d 3.1
U V2-3d 3.1
U V3-3d 3.1
U V4-3d 3.1
Am I doing something wrong? Can anyone please help me out?
Dear Shahran,
GGA+U was indeed implemented also in earlier QE versions but the input file structure involving the HUBBARD card appeared in v.7.1.
In v.7.0, which you are using, you will instead use some keywords in the &SYSTEM namelist, specifically lda_plus_u, lda_plus_u_kind, and Hubbard_U(i). See the attached documentation, accessible at https://github.com/QEF/q-e/releases/tag/qe-7.0.
In addition, you have 3 atomic types so defining 8 starting magnetization values makes no sense. Furthermore, starting magnetization values out of the [–1.0, +1.0] interval make no sense, and 2.0 will be evaluated as 1.0 by the code. Moreover, note that you have no V1, V2, V3, and V4 species which you mention in the HUBBARD card.
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