[Pw_forum] BLYP and nspin=2

aaron at nemo.physics.ncsu.edu aaron at nemo.physics.ncsu.edu
Tue Aug 24 19:32:52 CEST 2004


Using pw.x.
I would like to perform spin-polarized calculations using uspp's of the 
BLYP flavor, I used both vdb formatted and UPF input.  The problem is an 
error as such:

>> >      from lsda_functional : error #         3
>> >      not implemented
>> >
>> > 

The controls for BLYP are: iexch=1, icorr=3,
igcx=1, igcc=3 I believe.

Inside lsda_functionals.f90 I sort of blindly pointed module 
xc_spin to call glyp when icorr.eq.3.  This gave spurious results, and 
failed to converge. I set the magnetization to a number < 1.  Everything 
works fine when nspin=1.

What am I missing?

Thanks in advance,


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