hi i'm azadeh.please chek below web site. http://cst-www.nrl.navy.mil/lattice/
On Wed, Feb 23, 2011 at 3:58 PM, Duy Le <ttduyle at gmail.com> wrote: > 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 >> >> > > _______________________________________________ > 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/a3b96b69/attachment-0001.htm
