dear all,
I have try to make MoO3 bulk unit cell but the resulted structure is not like
the published one. The input file which I made it from papers:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
etot_conv_thr = 1.0E-8 ,
forc_conv_thr = 1.0D-8 ,
outdir='/home/asa/Desktop/MoO3/out',
pseudo_dir = '/home/asa/Desktop/MoO3/pp',
wf_collect=.true.
tprnfor = .true.
tstress = .true.
verbosity= 'low',
/
&SYSTEM
ibrav = 9,
celldm(1) =7.48501621,
celldm(2) =3.498447323,
celldm(3) =0.932944533,
nbnd = 30,
nat = 4,
ntyp = 2,
ecutwfc = 40 ,
ecutrho = 400,
occupations = 'smearing' ,
degauss= 0.01 ,
smearing= 'gaussian',
/
&ELECTRONS
mixing_beta = 0.7
conv_thr = 1.D-8 ,
/
&IONS
ion_dynamics= 'bfgs'
/
&CELL
cell_dynamics = 'bfgs' ,
cell_factor = 2
/
ATOMIC_SPECIES
Mo 95.94 Mo.pbe-spn-rrkjus_psl.0.2.UPF
O 15.999 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Mo 0.077 0.25 0.501
O 0.1003 0.25 0.075
O 0.2242 0.25 0.068
O 0.4328 0.25 0.443
K_POINTS {automatic}
30 30 1 0 0 0
I try ibrave 8 to 11 for this case but anyone does not looks like the correct
structure. Please help me to get the right structure.
Thank you in advance.
H. Asadi
K. N. Toosi university of technology
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