On Tue, 18 Mar 2008, r95222066 at ntu.edu.tw wrote: BHC> Dear all PWscf user,
dear bing-hong chen, BHC> I want to ask how to construct anti-ferromagnetic structure ? [...] BHC> (1)" starting_magnetization(1)= 0.0",etc .. in PWscf scf $system BHC> part , in BHC> (2)"ATOMIC_SPECIES" part BHC> Ca1 40.078 Ca.pbe-nsp-van.UPF BHC> Co1 58.93320 Co.pbe-nd-rrkjus.UPF BHC> Co2 58.93320 Co.pbe-nd-rrkjus.UPF BHC> O1 15.9994 O.pbe-rrkjus.UPF BHC> Is there somthing else I must advert ? The Co atoms have two different you are on the right path. using two labels for the same pseudopotential is the ticket, but you should also break the symmetry by assigning a starting magnetization of -0.1 to the first and 0.1 to the second Co pseudo. the system should then converge to the right state (minus the general deficiencies of plain DFT). cheers, axel. BHC> sites in Ca3Co2o6 primitive cell :the trigonal and the octahedral BHC> site. The chain is parallel to the b axis. BHC> BHC> BHC> Bing-Hong Chen,National Taiwan University,Taiwan BHC> BHC> _______________________________________________ BHC> Pw_forum mailing list BHC> Pw_forum at pwscf.org BHC> http://www.democritos.it/mailman/listinfo/pw_forum BHC> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
