[xcrysden] problem in making monoclinic cell

[Chenpeng Zang]

Dear Mohnish Pandey:
        Although I am not familiar with th PWSCF, I think, it might not be
the xcrysden's fault. Whether your monoclinic system is similar to the
cubic, for example a,b,c are just slightly different or the angle is near to
90, which would make the structure looks like cubic right?

       Best wishes
Chenpeng
2009/12/27 mohnish pandey <mohnish.iitk at gmail.com>

> Dear xcrysden users,
>                                 I am using PWSCF for BaTiO3 thin films
> calculation, I just wanted to visualize the (110) surface of the same by
> xcrysden. I am pasting the input PWSCF file for the same, the problem is my
> system is monoclinic but xcrysden is showing it to be cubic, may be I am
> doing some mistake. Please anybody help me out to fix the problem. The
> calcualtin is for one layer.
>
> Sincere thanks in advance,
> Mohnish
>
> &control
>     calculation = 'relax'
>     prefix='BaTiO3'
>     outdir='/home/rajpala/Desktop/BaTiO3'
>     pseudo_dir="/home/rajpala/Desktop/BaTiO3"
>  /
>  &system
>     ibrav=12,a =5.629,b=4.875,c=20,celldm(4)=0.577344716 ,nat=5, ntyp= 3,
>     ecutwfc =
> 30,ecutrho=240,occupations='smearing',degauss=0.01,smearing='gaussian'
>  /
>  &electrons
>    diagonalization='david'
>    mixing_mode = 'local-TF'
>    mixing_beta = 0.7
>    conv_thr = 1.0d-6
>  /
> &IONS
>   ion_dynamics='bfgs'
>   trust_radius_min=1.D-4
> /
> ATOMIC_SPECIES
>  Ba 137.327 Ba.pbe-nsp-van.UPF
>  Ti 47.867  Ti.pbe-sp-van_ak.UPF
>  O  15.999  O.pbe-van_ak.UPF
> ATOMIC_POSITIONS (crystal)
>  Ba 0.5 0.5 0.070375
>  Ti 0.25 0.0 0.070375
>  O  0.0 0.0 0.0
>  O  0.5 0.0 0.0
>  O  0.0 0.5 0.070375
> K_POINTS (automatic)
>  5 5 1 0 0 0
>
> --
> Mohnish Pandey
> Y6262,4th Year Undergraduate,
> Department of Chemical Engineering,
> IIT KANPUR
>
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>
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