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

[Jin Chang]

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 
>>> 
>> 
> 
>