[Pw_forum] MoO3 input

[hamed asadi]

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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