[Pw_forum] X crysden of ZrO2 from doped TiO2

[Paolo Giannozzi]

On Mon, 2014-03-03 at 00:15 -0800, funmi ayedun wrote:

> But I ran into trouble because I could not view this structure using
> xcrysden. please help me to get this problem solved. I have my input
> file below:

it works for me (xcrysden v.1.5.53 contained in debian 7.4)

P.
> 
> &control
> calculation = 'scf',
> prefix='ZrO2'
> pseudo_dir='./',
> outdir='./',
> /
> &system
> ibrav=6, celldm(1)=  9.072 celldm(3)= 1.2768,
>   nat=12, ntyp=2,occupations='smearing',
> smearing='marzari-vanderbilt', degauss= 0.01
>   ecutwfc= 100.0, ecutrho = 600.0
>   /
> &electrons
>  mixing_beta = 0.7
>  diagonalization='davidson'
> conv_thr =  1.0d-8
> /
> ATOMIC_SPECIES
> O  15.994  O.pbe-n-kjpaw_psl.0.1.UPF
> Zr 91.224  Zr.pbe-spn-kjpaw_psl.0.2.3.UPF
> ATOMIC_POSITIONS
> Zr       0.000000000   0.000000000   0.090519367
> Zr       0.500000000   0.500000000   0.409433381
> O        0.300380806   0.300380806   0.090308778
> O        0.699619194   0.699619194   0.090308778
> O        0.199445385   0.800554615   0.409867331
> O        0.800554615   0.199445385   0.409867331
> Zr       0.000000000   0.000000000   0.728919716
> Zr       0.500000000   0.500000000   1.047902306
> O        0.300619301   0.300619301   0.728712349
> O        0.699380699   0.699380699   0.728712349
> O        0.199442876   0.800557124   1.047924157
> O        0.800557124   0.199442876   1.047924157
> K_POINTS (automatic)
> 5 5 14  1  1  1
> 
> 
> While waiting for your response, I say big thanks.
> Mrs. Ayedun Funmilayo,
> Department of Physics,
> Federal University of Agriculture, Abeokuta,
> Ogun State ,
> Nigeria.
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222