[Pw_forum] spin-polarized GGA calculation in pw

[W. YU]

Dear PW users,

Is it really possible to do spin-polarized GGA
calculation in PW now? I have tried but failed with
the error message-"LSDA-functional, not inplemented".
I read about the LSDA-functionals.f90 and found only
the LSDA choices for PZ and PW are allowed. Other
choices would give error message like the one shown
above. But the spin-polarized functionals are really
implemented in the source. 

By the way, I couldn't find this source file in
espresso-3.0. Where has it gone?

Thanks,

W. YU


Dr. W. YU 

Japan Atomic Energy Research Institute 
Tokai research establishment
Tokai-mura, Naka-gun
Ibaraki-ken, Japan
 
E-mail: yuwen_66 at yahoo.com 
Tel: +81 (029)282-5915(o)



		
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