[Pw_forum] phonons with lsda and fixed occupation
Silviu Zilberman
silviu at Princeton.EDU
Tue Jan 11 07:09:28 CET 2005
Hi,
Just to continue on my previous question (see my email from today titled
"about total charge and negative charge density"):
When I take the output of the scf calculation and run the ph.x code, I
get the following error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from phq_readin : error # 1
phonon with arbitrary occupations not tested
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Is there an untested support for phonon calculations with lsda with
fixed occupations, or is it absent? Is there a way around it?
Thanks, Silviu.
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