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 f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
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.
>
>
