It should be cubic perovskite. So Primitive vectors are: a 0 0 0 a 0 0 0 a and coordinates of atoms are: 0. 0. 0. (Au) 0.5 0.5 0. (Cu) 0.0 0.5 0.5 (Cu) 0.5 0.0 0.5 (Cu) -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Wed, Feb 23, 2011 at 5:35 AM, kangbugy at lycos.co.kr <kangbugy at lycos.co.kr>wrote: > Hi. > I study QE as graduate student in Korea. > But I have many problems. > One of them is about AuCu3 structure. > This basic structure is perovskite, but there is not a atom at body center. > > i.e., it is fcc structure. > Because I thought fcc structure, I used that 'ibrav = 2'. > Also, > atomic position is > Au 0.00 0.00 0.00 > Cu 0.50 0.50 0.00 > But scf.out's result appeared that 'atomic position #1 and #2 are overlap'. > I don't understand that. > > Another question is scf data of perovskite. > What can I input the data about perovskite? > > &SYSTEM > ibrav = 1, > A = 3.717 , > B = 3.717 , > C = 3.717 , > cosAB = 90 , > cosAC = 90 , > cosBC = 90 , > nat = 5, > ntyp = 3, > ecutwfc = 30, > / > &electrons > / > ATOMIC_SPECIES > Mg 24.305 Mg.pz-n-vbc.UPF > C 16.01 C.pz-rrkjus.UPF > Ni 58.71 Ni.pz-nd-rrkjus.UPF > > ATOMIC_POSITIONS > Mg 0.00 0.00 0.00 > C 0.50 0.50 0.50 > Ni 0.00 0.50 0.50 > Ni 0.50 0.50 0.00 > Ni 0.50 0.00 0.50 > > K_POINTS automatic > 10 10 10 0 0 0 > > Help me please. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110223/daa6df9b/attachment.htm
