[Pw_forum] problem in making monoclinic supercell

[dekura at cmp.sanken.osaka-u.ac.jp]

Dear Mohnish

How about modifying manually in part of "PRIMVEC" and "CONVVEC" in
xcrysden file as a first aid?
Sorry for not letting you know the exact solution.


Best Regards
Haruhiko Dekura

Ph.D. student
ISIR, Osaka university.


> Dear PWSCF 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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