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

[Jin Chang]

I have replaced qexml.f90 with the new version (11034) and recompiled 
the code. Unfortunately, I do not see any change in the output error message 
when I run projwfc.x. I kept both vdW_kernel_table and rVV10_kernel_table
in the output/prefix.save folder. 

Do you have any thoughts or suggestions? 

Thank you for your help. 

All the best, 


Jin Chang

On Jun 6, 2014, at 11:36 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:

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