[Pw_forum] Problem In Creating Proper Structure in Xcrysden

[Lex Kemper]

Hi Neel,

Make sure you're using the newest version of XCrysDen. I had issues with 
ibrav=7 as well, it was fixed in the newest version.

Lex Kemper
Department of Physics
University of Florida

Neel Singh wrote:
> I am new to PWscf and working on bismuth titanate. I have made the 
> following input file and visualized the structure in xcrysden. But it is 
> not the same as given in M.-Q.. Cai et al  Chemical Physics Letters 399 
> (2004) 89-93 though I have used the same coordinates as that given in 
> the above paper. Please help or give some suggestions.
> Neel
> 
>  &control
>     calculation='scf',
>     restart_mode='from_scratch',
>     prefix='bit'
>     pseudo_dir = '/home/physics/pseudo/',
>     outdir='/home/physics/work/bit/temp'
>  /
>  &system
>     ibrav = 7, celldm(1) =7.733,celldm(3)=8.611,  nat=  9, ntyp= 3,
>     ecutwfc = 20.0,ecutrho=100,
>     occupations='smearing', smearing    = "methfessel-paxton",degauss=0.05,
>  
>  /
>  &electrons
>     mixing_beta = 0.50
>     conv_thr =  1.0e-6
> /
>  &ions
>  /
> 
> ATOMIC_SPECIES
>   Bi     208.327  Bi.pbe-d-mt.UPF
>   Ti    47.867    Ti.pbe-sp-van_ak.UPF
>   O     15.9994   O.pbe-van_ak.UPF
> ATOMIC_POSITIONS {crystal}
>   Bi    0.500    0.500    0.06752
>   Bi    0.500    0.500    0.21147
>   Ti    0.500    0.500    0.500
>   Ti    0.500    0.500    0.37074
>   O     0.500    0.000    0.000
>   O     0.500    0.000    0.250
>   O     0.500    0.500    0.4411
>   O     0.500    0.500    0.31830
>   O     0.500    0.000   0.11768
> K_POINTS {automatic}
> 2 2 1 0 0 0
> 
> 
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