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 ATOMIC_POSITIONS crystal 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 Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada On Jul 6, 2016, at 3:09 AM, Suresh A <[email protected]<mailto:[email protected]>> 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. Thanks With Regards, A.Suresh, Research Scholar, Madurai Kamaraj University, Madurai. _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
