Dear Mazouz, > if there is any way to specify the antiferromagnetic case for the same input > file?
No, there is no way, you should differ antiferromagnetically ordered atoms (i.e. consider them as different atoms with antiparallel magnetic moments). > or must I use an input file of 8 atoms? or... It depends on your computers, you can use 8, 16, even 24 etc, but the best way is the use of 4 atoms tetragonal cell. Hopefully you can manage to set up this one. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Sun, 3/29/09, mazouz moulay <mazouz_moulay at yahoo.fr> wrote: > From: mazouz moulay <mazouz_moulay at yahoo.fr> > Subject: [Pw_forum] antiferromagnetism in ZB input file with 2 atoms > To: pw_forum at pwscf.org > Date: Sunday, March 29, 2009, 4:57 AM > Dear PWscf users, > ? > I performed a magnetic calculation for CoO in the zinc > blende structure using this input file: > ? > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='1', > pseudo_dir = '/root/espresso-4.0/pseudo/', > outdir='/home/mazouz/coo/tmp/' > / > &system > ibrav= 2, > celldm(1)= 8.53 > nat= 2, > ntyp= 2, > ecutwfc =50, > report=1, > nspin=2 > occupations='smearing', > smearing='gaussian', degauss=0.02 > starting_magnetization(1) = 0.5 > / > &electrons > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Co 58.933 Co.pbe-nd-rrkjus.UPF > O 15.999 O.pbe-van_ak.UPF > ATOMIC_POSITIONS > Co 0.00 0.00 0.00 > O 0.25 0.25 0.25 > K_POINTS AUTOMATIC > 8 8 8 0 0 0 > ? > I would like to ask you if there is any way to specify the > antiferromagnetic case for the same input file ? or must I > use an input file of 8 atoms? or... > Thank you in advance > ? > M. Mazouz > D?partement de Physique > Universit? des Sciences et de la Technologie d'Oran. > USTO. > Algeria > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
