Type instgen_lapw -ask at the command line
On 04/12/2016 04:09 PM, 213214...@nitt.edu wrote:
I currently work on DFT based studies of BFO system in particular for
the AFM calculations I have manipulated the BiFeO3(R3c) hexagonal
positions and fitted it into P1 space group(30 positions), But while
executing instigen_lapw the below notice popped up,
---------------------------------------------------------
Specify options for instgen_lapw
Chose atomic configurations as:
spin up (default)
spin dn
no spin-polarization
selected below: chose u,d,n for each atom. (For AFM calculations
you must define the proper magnetic order here !!! )
Selections with more than 20 atoms are not supported in this interface.
---------------------------------------------------------
Is it a disability of the w2web to proceed with the above settings???
If so I seek details on proceeding the calculation with the
Terminal(Command Interface) ...
Regards,
KAARTHIKEYAN S
M.Sc{2014-2016}
NITT.
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P.Blaha
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