[Pw_forum] X crysden of ZrO2 from doped TiO2

[funmi ayedun]

Dear all,

I am working on rutile TiO2 for my PhD research work. I have gotten my 
band gap energy as well as viewing the structure using  Xcrysden  for this calculation. Then, I decide 
to dope TiO2 with Zr using this composition: $Ti_{1-x}Zr_ {x}O_{2}.$ I have 
successively gotten  my results for the values of x = 0.25, 0.50 and 0.75. 
Then, I proceeded to make my x = 1, where  I now have ZrO2. 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:

&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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140303/2ec140c8/attachment.html>