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

[Paolo Giannozzi]

You have to re-run the scf or non-scf calculation. If it 
takes too much time, just locate the <VDW_KERNEL_NAME>
field in "outdir"/"prefix".save/data-file.xml in a case 
that works, copy it (with the correct file name) in your 
data-file.xml

P.

On Sat, 2014-06-07 at 12:12 -0400, Jin Chang wrote:
> Thank you for your prompt response. 
> 
> I tried the new qexml.f90 (11035) in two cases. 
> (1) just replaced the qexml.f90 (11035)
> (2) in addition to (1), I also replaced Makefile, kernel_table.f90, summary.f90.
> basically all of 11035 and 11036. 
> 
> In both cases, my output halts right after the beginning and I get an error message 
> that is different from before  (but they are the same for case 1 and 2). 
> Both the output and the error message are included below. 
> 
> Is there anything that I am doing wrong? 
> 
> Thank you very much and please let me know if I can supply more information. 
> 
> All the best, 
> 
> 
> Jin Chang
> 
> 
> output:
> --------------------------------------------------------------------------------
>      Program PROJWFC v.5.1 starts on  7Jun2014 at 11:53:31 
> 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org", 
>      in publications or presentations arising from this work. More details at
>      http://www.quantum-espresso.org/quote
> 
>      Parallel version (MPI), running on    60 processors
>      R & G space division:  proc/nbgrp/npool/nimage =      60
> 
>    Info: using nr1, nr2, nr3 values from input
> 
>    Info: using nr1s, nr2s, nr3s values from input
> 
> -----------------------------------------------------------------------------------
> 
> error message:
> ########################################################################################################################
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=-1)
> # ERROR IN: iotk_scan_dat (iotk_dat+CHARACTER1_0.f90:546)
> # CVS Revision: 1.27 
> # Dat not found
> name=VDW_KERNEL_NAME
> ########################################################################################################################
> On Jun 7, 2014, at 9:37 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
> 
> > Oh well. There was still a bug in the "fixed" version 
> > (a rather subtle one), please try the new version of
> > qexml.f90 (11035)
> > 
> > P.
> > 
> > On Sat, 2014-06-07 at 08:38 -0400, Jin Chang wrote:
> >> 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
> >>>> 
> >>>> 
> >>>> 
> >>>> 
> >>>> 
> >>>> 
> >>>> 
> >>>> 
> >>>> 
> >>>> _______________________________________________
> >>>> 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 
> >>> 
> >> 
> > 
> > 
>