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.
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