Oh, I see what you meant now. Diamagnetic materials are either AF or FM. Just do spin polarized calculation with starting_magnetization. I don't see any different between diamagnetic VS. AF/FM unless you have them in external magnetic file.
2009/10/1 xirainbow <nkxirainbow at gmail.com> > Dear Chen:You can use " nspin = 2 , starting_magnetization(1) = > 1.0,starting_magnetization(2) > = -1.0,". > Then PWscf will change magnetization during scf or relaxation calculation. > If the start state is antiferromagnetic state(zero initial > magnetization), the scf result would be zero > magnetization(antiferromagnetic or paramagnetic). > > 2009/10/2 duchl06 <duchl06 at 163.com> > >> thanks every one's reply! >> hi, Hui Wang >> the example you supplied is a calculation for a antiferromagnetic >> material, i mean how to set the start magnetic moment for the diamagnetic >> material, >> >> >> >> best regards! >> >> graduate student: chen >> xiaguanying university >> >> ?2009-10-02?xirainbow <nkxirainbow at gmail.com> ??? >> >> Dear Chen? >> >> > but i really donot know how to set up a cell for the diamagnetic >> material, and how to set >the start magnetic moment? >> >> >> Hear is an example about graphene ribbon antiferromagnetic calculation. >> Remember: different "starting_magnetization" atoms are treated as totally >> different atoms. >> >> Input file:graphene.rx.in >> &CONTROL >> calculation = 'relax' , >> .................. >> / >> &SYSTEM >> ibrav = 8, >> celldm(1) = 4.67689278, >> celldm(2) = 8.623989813, >> celldm(3) = 4.048794087, >> .................... >> nat = 12, >> ntyp = 2, >> nspin = 2 , >> starting_magnetization(1) = 1.0, >> starting_magnetization(2) = -1.0, >> / >> &ELECTRONS >> ................... >> / >> &IONS >> .................... >> / >> ATOMIC_SPECIES >> C1 12.00000 C.pbe-rrkjus.UPF >> C2 12.00000 C.pbe-rrkjus.UPF >> ATOMIC_POSITIONS crystal >> C1 0.000000000 0.236465542 0.000000000 >> C2 0.500000000 0.265456486 0.000000000 >> C1 0.500000000 0.334092417 0.000000000 >> C2 0.000000000 0.366772814 0.000000000 >> C1 0.000000000 0.433673757 0.000000000 >> C2 0.500000000 0.466640035 0.000000000 >> C1 0.500000000 0.533360168 0.000000000 >> C2 0.000000000 0.566326232 0.000000000 >> C1 0.000000000 0.633227130 0.000000000 >> C2 0.500000000 0.665907475 0.000000000 >> C1 0.500000000 0.734543349 0.000000000 >> C2 0.000000000 0.763534596 0.000000000 >> K_POINTS automatic >> 13 1 1 0 0 0 >> >> >> -- >> ____________________________________ >> Hui Wang >> School of physics, Nankai University, Tianjin, China >> >> >> >> ------------------------------ >> "????",????60???<http://news.163.com/madeinchina/index.html?from=mailfooter> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > ____________________________________ > Hui Wang > School of physics, Nankai University, Tianjin, China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091002/7c4507b5/attachment-0001.htm
