[Pw_forum] phonons with lsda and fixed occupation

[Silviu Zilberman]

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.

-------------- next part --------------
A non-text attachment was scrubbed...
Name: silviu.vcf
Type: text/x-vcard
Size: 271 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20050111/dd912572/attachment.vcf>