http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900444
web of input 2011/8/30 bhabya sahoo <bdslipun at gmail.com> > how can one give the spce group for tetragonal and orthorombhic structures > in espresso > > > On Tue, Aug 30, 2011 at 8:43 AM, Wang Di <didi5158 at gmail.com> wrote: > >> Dear sahoo: >> >> the simplest method is that: no matter the crystal structure are >> primitive, face, base or body one, simply set the primitive one, then import >> the position of all atoms in the unit cell. (the position of all atoms can >> get from the *.cell file using Ms software) >> >> wang di >> >> 2011/8/30 bhabya sahoo <bdslipun at gmail.com> >> >>> WHAT SHOULD BE THE INPUT STRUCTURE OF B10 IN ESPRESSO >>> what should be the value of ibrv either tetragonal primitive or bct and >>> what is the position of atoms in the unit cell(no of atoms) >>> beacause i am not getting the true structure in Crystden view. >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> bd sahoo >>> reserch scholar >>> barc >>> mumbai >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> >> -- >> ----------------------------------------------------------------- >> *Wang Di** >> The Crystal Lab,* >> *AnHui Institute of Optics and Fine Mechanics, *** >> *Chinese Academy of Sciences,** >> No350. , Shushanhu Road, Hefei, 230031, China**, >> E-mail: WangDiean at gmail.com** ,* >> ----------------------------------------------------------------- >> >> _______________________________________________ >> 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 > > -- ----------------------------------------------------------------- *Wang Di** The Crystal Lab,* *AnHui Institute of Optics and Fine Mechanics, *** *Chinese Academy of Sciences,** No350. , Shushanhu Road, Hefei, 230031, China**, E-mail: WangDiean at gmail.com** ,* ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110830/4c72e3c4/attachment-0001.htm
