<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Dear all,<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">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:<br></div><div>&control<br>calculation = 'scf',<br>prefix='ZrO2'<br>pseudo_dir='./',<br>outdir='./',<br>/<br>&system<br>ibrav=6, celldm(1)= 9.072 celldm(3)= 1.2768,<br> nat=12, ntyp=2,occupations='smearing', smearing='marzari-vanderbilt', degauss= 0.01<br> ecutwfc= 100.0, ecutrho = 600.0<br> /<br>&electrons<br> mixing_beta = 0.7<br> diagonalization='davidson'<br>conv_thr = 1.0d-8<br>/<br>ATOMIC_SPECIES<br>O 15.994 O.pbe-n-kjpaw_psl.0.1.UPF<br>Zr 91.224 Zr.pbe-spn-kjpaw_psl.0.2.3.UPF<br>ATOMIC_POSITIONS<br>Zr 0.000000000 0.000000000 0.090519367<br>Zr 0.500000000 0.500000000 0.409433381<br>O 0.300380806 0.300380806
0.090308778<br>O 0.699619194 0.699619194 0.090308778<br>O 0.199445385 0.800554615 0.409867331<br>O 0.800554615 0.199445385 0.409867331<br>Zr 0.000000000 0.000000000 0.728919716<br>Zr 0.500000000 0.500000000 1.047902306<br>O 0.300619301 0.300619301 0.728712349<br>O 0.699380699 0.699380699 0.728712349<br>O 0.199442876 0.800557124 1.047924157<br>O 0.800557124 0.199442876
1.047924157<br>K_POINTS (automatic)<br>5 5 14 1 1 1<br><br clear="none"></div><div>While waiting for your response, I say big thanks.</div><div>Mrs. Ayedun Funmilayo,</div><div>Department of Physics,</div><div>Federal University of Agriculture, Abeokuta,</div><div>Ogun State ,</div><div>Nigeria.</div></div></body></html>