On 07/17/2011 02:38 PM, Eyvaz Isaev wrote: > > > I want to construct the corresponding crystal structure information for > > pwscf based on the above content. Any hints? > > You have all the information to build the crystal structure. Please read > carefully the page info.
I've some puzzles on which are the lattice vectors should be used for this case. In detail, you can find the following information from the webpage: http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html ----------------- Primitive Vectors: A1 = ? a X - ? b Y A2 = ? a X + ? b Y A3 = c Z --------------------- On the other hand, you can find the following information from within the mgb2c2.pos file downloaded from here: http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos: -------------- Primitive vectors a(1) = 5.46100000 -4.73050000 0.00000000 a(2) = 5.46100000 4.73050000 0.00000000 a(3) = 0.00000000 0.00000000 7.45900000 -------------- So in this case, what's the lattice vectors should I used to construct the unit cell, i.e., the [a(1),a(2), a(3)] or the [a,b,c] should be used? Furthermore, you can find fourty basis vectors listed for MgB2C2 on the webpage: http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html. What's the usage of these basis vectors? Regards > > Bests, > Eyvaz. > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping > University, Sweden > Theoretical Physics Department, Moscow State Institute of Steel & > Alloys, Russia, > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > ------------------------------------------------------------------------ > *From:* Hongsheng Zhao <zhaohscas at yahoo.com.cn> > *To:* PWSCF Forum <pw_forum at pwscf.org> > *Sent:* Sunday, July 17, 2011 7:24 AM > *Subject:* [Pw_forum] Input file for MgB2C2. > > Hi all, > > I obtain the xyz format crystal structure information for MgB2C2 - with > the spacegroup of Cmca (#64) - from the following webpage: > > http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos > > > > I want to construct the corresponding crystal structure information for > pwscf based on the above content. Any hints? > > Regards > -- > Hongsheng Zhao <zhaohscas at yahoo.com.cn <mailto:zhaohscas at yahoo.com.cn>> > School of Physics and Electrical Information Science, > Ningxia University, Yinchuan 750021, China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto: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 -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
