[Pw_forum] I want to ask how to construct anti-ferromagnetic structure ?

[Axel Kohlmeyer]

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> 
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BHC> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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