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 > >>> > >> > > > > >
