On Wed, 2014-10-08 at 10:55 -0500, Juliana Morbec wrote: > I am using v.5.0.2.
please try first of all the newest release (5.1, or the svn version). There were several glitches in the last step of a variable-cell optimization, some of which might have been found after v.5.0.2. If the error persists, please provide your input file. Paolo > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
