[Pw_forum] QE v5.1 problem with projwfc.x when using rVV10 functional

Paolo Giannozzi paolo.giannozzi at uniud.it
Fri Jun 6 17:36:33 CEST 2014


There was actually a deeper problem (not affecting scf calculations,
though). Try this:
http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
2F&view=rev&sortby=rev&sortdir=down&revision=11034
in particular, the new file Modules/qexml.f90

P.
On Fri, 2014-06-06 at 10:19 -0400, Jin Chang wrote:
> Thank you very much for your prompt answer. I checked my previous calculations using vdW-DF 
> and found that the vdW_kernel_table was copied in the prefix.save folder, which didn't happen for 
> rVV10 case. 
> 
> So I did copy the rVV10_kernel_table there (same folder where the copied UPF file resides) but 
> received the same error message. I was not sure if it is looking for the vdW_kernel_table (I don't 
> think it should) so I also placed the vdW_kernel_table but the error message didn't change. In the 
> $prefix.save folder, I have rVV10_kernel_table, vdW_kernel_table, charge_density.dat, data-file.xml,
> charge_density.old.dat, and many K00## folders. 
> 
> Is there something that I am not doing right? 
> 
> Thank you again for your help and suggestions. 
> 
> All the best,
> 
> 
> Jin Chang, University of Toronto
> 
> 
> 
> 
> 
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 




More information about the users mailing list