Greetings,
I am using QE 6.4.1 to relax the atomic positions of a BiFeO3 40 atom
supercell, but the calculation didn't converge after 100 scf steps (the
final scf accuracy was about 5E-4). I am a new QE user and I really don't
know what to change in order to the calculation successfully run. Any
advice is very much appreciated.
My input follows bellow:
&control
calculation = 'relax'
prefix = 'bfo'
pseudo_dir = './sssp'
outdir = './outdir'
etot_conv_thr = 1.0e-5
forc_conv_thr = 1.0e-4
/
&system
ibrav = 0
nat = 40, ntyp = 3,
ecutwfc = 120, ecutrho = 960
lda_plus_u = .TRUE., Hubbard_U(2) = 4
/
&electrons
conv_thr = 1e-6
/
&ions
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Bi 208.98 Bi_pbe_v1.uspp.F.UPF
Fe 55.85 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
O 16 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
Bi 0.000000000000000 0.000000000000000 0.000000000000000
Bi 0.500000000000000 0.000000000000000 0.000000000000000
Bi 0.000000000000000 0.500000000000000 0.000000000000000
Bi 0.500000000000000 0.500000000000000 0.000000000000000
Bi 0.000000000000000 0.000000000000000 0.500000000000000
Bi 0.500000000000000 0.000000000000000 0.500000000000000
Bi 0.000000000000000 0.500000000000000 0.500000000000000
Bi 0.500000000000000 0.500000000000000 0.500000000000000
Fe 0.250000000000000 0.250000000000000 0.250000000000000
Fe 0.750000000000000 0.250000000000000 0.250000000000000
Fe 0.250000000000000 0.750000000000000 0.250000000000000
Fe 0.750000000000000 0.750000000000000 0.250000000000000
Fe 0.250000000000000 0.250000000000000 0.750000000000000
Fe 0.750000000000000 0.250000000000000 0.750000000000000
Fe 0.250000000000000 0.750000000000000 0.750000000000000
Fe 0.750000000000000 0.750000000000000 0.750000000000000
O 0.187667999289205 0.312332000710795 0.000000000000000
O 0.812332000710795 0.187667999289205 0.000000000000000
O 0.312332000710795 0.687667999289205 0.000000000000000
O 0.687667999289205 0.812332000710795 0.000000000000000
O 0.312332000710795 0.187667999289205 0.500000000000000
O 0.687667999289205 0.312332000710795 0.500000000000000
O 0.187667999289205 0.812332000710795 0.500000000000000
O 0.812332000710795 0.687667999289205 0.500000000000000
O 0.000000000000000 0.187667999289205 0.312332000710795
O 0.500000000000000 0.312332000710795 0.187667999289205
O 0.000000000000000 0.812332000710795 0.187667999289205
O 0.500000000000000 0.687667999289205 0.312332000710795
O 0.000000000000000 0.312332000710795 0.687667999289205
O 0.500000000000000 0.187667999289205 0.812332000710795
O 0.000000000000000 0.687667999289205 0.812332000710795
O 0.500000000000000 0.812332000710795 0.687667999289205
O 0.312332000710795 0.000000000000000 0.187667999289205
O 0.687667999289205 0.000000000000000 0.312332000710795
O 0.187667999289205 0.500000000000000 0.312332000710795
O 0.812332000710795 0.500000000000000 0.187667999289205
O 0.187667999289205 0.000000000000000 0.812332000710795
O 0.812332000710795 0.000000000000000 0.687667999289205
O 0.312332000710795 0.500000000000000 0.687667999289205
O 0.687667999289205 0.500000000000000 0.812332000710795
K_POINTS (automatic)
4 4 4 0 0 0
CELL_PARAMETERS (angstrom)
7.8 0.0 0.0
0.0 7.8 0.0
0.0 0.0 7.8
Best regards,
Luiz G. D. Silveira
Universidade Federal do Paraná - Brazil
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