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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091002/c2aff623/attachment.htm
