Dear Paolo and Amitha. I am using v.5.0.2. And I removed "-npw" and I am still having the same problem. And no, I didn't change the number of processors. I think this is not a memory problem because BFGS Geometry Optimization went well without any problem. The job crashes when starting the "final scf calculation at the relaxed structure".
I will really appreciate any help in this issue on this. Best wishes, Juliana Morbec ----- Juliana M. Morbec, Ph.D. Postdoctoral Researcher Institute for Molecular Engineering, The University of Chicago On Tue, Oct 7, 2014 at 10:27 PM, amitharani <amitharani at nal.res.in> wrote: > Hi > have u by any chance changed the number of processors? I too had this > problem as I had changed the number of processors. Adding wf_collect= > .true. in the input file under &control solved my problem. > best wishes > amitha > > On 07.10.2014 20:38, Juliana Morbec wrote: > > Dear All. > > > > I am running vc-relax calculation for Ta3N5 with an extra charge > > (tot_charge=-1). The calculation went well during the BFGS Geometry > > Optimization. However, in the "final scf calculation at the relaxed > > structure" my job crashed with the error > > > > _ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%_ > > _ Error in routine read_rho_xml (1):_ > > _ dimensions do not match_ > > _ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%_ > > > > I was using 576 processors, with -npool 4 -npw 32 -ndiag 16. Does > > anyone know which could be the problem in this case? > > > > I will really appreciate any help in this issue on this. > > > > Best wishes, > > > > Juliana Morbec > > > > ----- > > Juliana M. Morbec, Ph.D. > > Postdoctoral Researcher > > Institute for Molecular Engineering, The University of Chicago > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141008/910e873f/attachment.html
