[Pw_forum] Primitive cell of anatase: Reg

Vahid Askarpour vh261281 at dal.ca
Wed Jul 6 12:12:22 CEST 2016

Hi Suresh,

As for the first part of your question, the following input works for me:

ibrav=7, celldm(1)=7.153588755, celldm(3)=2.5151819

ecutwfc = 200  ! hard PSP with semi-core states for Ti

Ti  47.867   Ti.pbe-sp-hgh.UPF
O   15.9994  O.pbe-hgh.UPF

Ti  0.2499999 -0.3749999 -0.1250000
Ti  -0.2499999  0.3749999  0.1250000
O  -0.2499999  0.1662468 -0.0837531
O  0.2499999 -0.1662468  0.0837531
O   0.2499999  0.4162467 -0.3337530
O  -0.2499999 -0.4162467  0.3337530


Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada

On Jul 6, 2016, at 3:09 AM, Suresh A <suresh2007pgp19 at gmail.com<mailto:suresh2007pgp19 at gmail.com>> wrote:

Dear All,
            I have taken the following atomic positions of primitive cell for anatase from pwscf forum.
 ibrav = 7
A choice of cartesian coordinates for measured values:
Ti (0,0,0)
Ti (0,a/2,c/4)
O (0,0,-uc)
O (0,0,+uc)
O (0,a/2,c/4-uc)
O (0,a/2,c/4+uc)

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.
                  With Regards,
Research Scholar,
Madurai Kamaraj University,
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Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>

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