The solution is very excellent. On Sat, Mar 7, 2009 at 11:14 AM, yinwei_li <yinwei_li at yahoo.cn> wrote: > Dear?Pwscf?users, > > ??? Recently I found an effective way on input defining a based-centered > monoclinic cell. > > In fact, we could??change the setting (ibrav=13) in the flib/latgen.f90 from > ?????sen?=?sqrt(?1.d0?-?celldm(4)?**?2?) > ?????a1(1)?=?0.5?*?celldm(1) > ?????a1(3)?=-a1(1)?*?celldm(3) > ?????a2(1)?=?celldm(1)?*?celldm(2)?*?celldm(4) > ?????a2(2)?=?celldm(1)?*?celldm(2)?*?sen > ?????a3(1)?=?a1(1) > ?????a3(3)?=-a1(3) > > to > > ?????sen?=?sqrt(?1.d0?-?celldm(4)?**?2?) > ?????a1(2)?=?0.5?*?celldm(1) > ?????a1(3)?=-0.5?*?celldm(2)?*?celldm(1) > ?????a2(2)?=?0.5?*?celldm(1) > ?????a2(3)?=?0.5?*?celldm(2)?*?celldm(1) > ?????a3(1)?=?celldm(3)?*?sen?*?celldm(1) > ?????a3(2)?=?celldm(3)?*?celldm(4)?*?celldm(1) > > which corresponding with the defining form in the MS. > > I have tested it and found this way of defining could give us a right > structure. > > For some stuctures which have problems in input defining the cell, I think > we could resolve it in the same way > "change the defining form in latgen.f90?to?a new?one which corresponding > with that in the MS" > > Good Luck! > > Yinwei Li2009- > > > Y03-07 body?centered?tetragonal > ________________________________ > ?????sen?=?sqrt(?1.d0?-?celldm(4)?**?2?) > ?????a1(1)?=?0.5?*?celldm(1) > ?????a1(3)?=-a1(1)?*?celldm(3) > ?????a2(1)?=?celldm(1)?*?celldm(2)?*?celldm(4) > ?????a2(2)?=?celldm(1)?*?celldm(2)?*?sen > ?????a3(1)?=?a1(1) > ?????a3(3)?=-a1(3) > yinwei_li > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
-- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=- Hanyu Liu, Master Student State Key Laboratory of Superhard Materials, Jilin University, China Email: ouuing at email.jlu.edu.cn | ouuing at gmail.com
