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<div class="">Hi Suresh,</div>
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<div class="">As for the first part of your question, the following input works for me:</div>
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<div class="">ibrav=7, celldm(1)=7.153588755, celldm(3)=2.5151819</div>
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<div class="">ecutwfc = 200 ! hard PSP with semi-core states for Ti</div>
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<div class="">Ti 47.867 Ti.pbe-sp-hgh.UPF<br class="">
O 15.9994 O.pbe-hgh.UPF<br class="">
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<div class="">ATOMIC_POSITIONS crystal<br class="">
Ti 0.2499999 -0.3749999 -0.1250000 <br class="">
Ti -0.2499999 0.3749999 0.1250000 <br class="">
O -0.2499999 0.1662468 -0.0837531 <br class="">
O 0.2499999 -0.1662468 0.0837531 <br class="">
O 0.2499999 0.4162467 -0.3337530 <br class="">
O -0.2499999 -0.4162467 0.3337530</div>
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<div class="">Cheers,</div>
<div class="">Vahid</div>
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<div class="">Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada</div>
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<div class="">On Jul 6, 2016, at 3:09 AM, Suresh A <<a href="mailto:suresh2007pgp19@gmail.com" class="">suresh2007pgp19@gmail.com</a>> wrote:</div>
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<div class="">Dear All,<br class="">
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I have taken the following atomic positions of primitive cell for anatase from pwscf forum.<br class="">
ibrav = 7<br class="">
A choice of cartesian coordinates for measured values:<br class="">
Ti (0,0,0)<br class="">
Ti (0,a/2,c/4)<br class="">
O (0,0,-uc)<br class="">
O (0,0,+uc)<br class="">
O (0,a/2,c/4-uc)<br class="">
O (0,a/2,c/4+uc)<br class="">
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I need to know the wyckoff position for the primitive cell of anatase and how to get it from conventional cell space group I41/amd.<br class="">
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Thanks <br clear="all" class="">
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<div style="margin-left:40px;text-align:right" class=""> With Regards,<br class="">
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<div style="text-align:right" class="">A.Suresh,<br class="">
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<div style="text-align:right" class="">Research Scholar,</div>
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<div style="text-align:right" class="">Madurai Kamaraj University,<br class="">
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<div style="text-align:right" class="">Madurai.<br class="">
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