[Pw_forum] X crysden of ZrO2 from doped TiO2

[Ari P Seitsonen]

Dear Ayedun Funmilayo,

   Adding to the answer of Paolo - after I converted some special 
characters into whitespace. What I was wondering, why do you have more k 
points into the third direction when the corresponding real-space lattice 
vector is the longest one? Shouldn't it be the opposite, this being more 
or less an isotropic crystal? Maybe I have misunderstood something here 
though.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Mon, 3 Mar 2014, funmi ayedun wrote:

> 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.
> 
>