here is scf file
&CONTROL
title = 'cal'
calculation = 'scf'
etot_conv_thr = 4e-6
forc_conv_thr = 1e-6
pseudo_dir='./'
!tprnfor = .true.
!tstress = .true.
!verbosity = 'high'
/
&SYSTEM
ibrav = 4
celldm(1) = 11.34
celldm(3) = 3.89
nat = 64
ntyp = 3
ecutwfc = 50
ecutrho = 500
!nbnd =400
nspin =2
tot_magnetization=60
!occupations = 'smearing',
!smearing = 'mv',
!degauss = 0.02,
/
&ELECTRONS
conv_thr = 1.2800000000d-08
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Sr 87.62000 Sr_pbe_v1.uspp.F.UPF
Fe 55.85000 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
O 15.99000 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Fe 0 0 0
Fe 0.333 0.667 0.028
Fe 0.832 0.664 0.110
Fe 0.336 0.168 0.110
Fe 0.832 0.168 0.110
Fe 0.333 0.667 0.191
Fe 0 0 0.250
Fe 0.333 0.667 0.309
Fe 0.336 0.168 0.390
Fe 0.832 0.168 0.390
Fe 0.832 0.664 0.390
Fe 0.333 0.667 0.472
Fe 0 0 0.500
Fe 0.667 0.333 0.528
Fe 0.168 0.336 0.610
Fe 0.168 0.832 0.610
Fe 0.664 0.832 0.610
Fe 0.667 0.333 0.691
Fe 0 0 0.750
Fe 0.667 0.333 0.809
Fe 0.168 0.832 0.890
Fe 0.664 0.832 0.890
Fe 0.168 0.336 0.890
Fe 0.667 0.333 0.972
O 0.156 0.311 0.053
O 0.156 0.844 0.053
O 0.689 0.844 0.053
O 0.667 0.333 0.055
O 0.507 0.493 0.152
O 0.987 0.493 0.152
O 0.507 0.013 0.152
O 0 0 0.153
O 0.183 0.817 0.250
O 0.634 0.817 0.250
O 0.183 0.366 0.250
O 0 0 0.347
O 0.507 0.493 0.348
O 0.987 0.493 0.348
O 0.507 0.013 0.348
O 0.667 0.333 0.445
O 0.156 0.844 0.447
O 0.689 0.844 0.447
O 0.156 0.311 0.447
O 0.844 0.689 0.553
O 0.311 0.156 0.553
O 0.844 0.156 0.553
O 0.333 0.667 0.555
O 0.013 0.507 0.652
O 0.493 0.507 0.652
O 0.493 0.987 0.652
O 0 0 0.653
O 0.817 0.634 0.750
O 0.366 0.183 0.750
O 0.817 0.183 0.750
O 0 0 0.847
O 0.493 0.987 0.848
O 0.013 0.507 0.848
O 0.493 0.507 0.848
O 0.333 0.667 0.945
O 0.311 0.156 0.947
O 0.844 0.156 0.947
O 0.844 0.689 0.947
Sr 0.667 0.333 0.250
Sr 0.333 0.667 0.750
K_POINTS automatic
7 7 1 1 1 1
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