dear all,
I'm trying to create MoO3 input file by using space group but I can't open it
in xcrysden, I don't know where is my bug!! I'll appreciate if someone helps
me.
There is my input:
&control
calculation = 'scf',
restart_mode='from_scratch',
pseudo_dir = './',
outdir='./'
/
&SYSTEM
ibrav = 8,
a = 3.944,
b = 13.982,
c= 3.737,
cosab=90, cosac=90, cosbc=90,
nat = 4,
ntyp = 2,
space_group = 62,
ecutwfc = 30,
occupations='tetrahedra',
smearing='gauss',
degauss=0.01,
/
&Ions
/
&Cell
/
&electrons
mixing_beta = 0.4,
conv_thr = 1.0e-4,
/
ATOMIC_SPECIES
Mo 95.96000 Mo.pbe-dn-rrkjus_psl.0.2.UPF
O 15.99900 O.pbe-dn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS {crystal_sg}
Mo 4c 0.085030000000000 0.101330000000000 0.250000000000000
O 4c 0.034800000000000 0.221200000000000 0.250000000000000
O 4c 0.521100000000000 0.088070000000000 0.250000000000000
O 4c 0.501900000000000 0.436100000000000 0.250000000000000
K_POINTS automatic
4 4 4 0 0 0
Thank you in advance.
H. Asadi
K. N. Toosi university of technology
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