set the ngauss = -1 , and try again. On Tue, May 31, 2011 at 6:54 PM, Cao TF <tfcao at theory.issp.ac.cn> wrote:
> Dear Q.E users > I want to do pdos calculation of graphene with one hydrogen absorbed on it > . And the calculation run for a short time before it stopped,with the error > massage as follows: > Program PROJWFC v.4.2.1 starts on 30May2011 at 20:21:10 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please acknowledge > > Gaussian broadening (read from input): ngauss,degauss= 0 0.010000 > > > Calling projwave .... > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from davcio : error # 10 > error while reading from file > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > stopping ... > "pdos.out" 25L, 1009C 1,0-1 ?? > And I have done the scf and nscf calculation before the pdos calculation > .My input information for pdos as follow: > &inputpp > prefix = 'graphene' , > outdir = './tmp' , > ngauss = 0 , > degauss =0.005 > Emax = 2.0 , > Emin = -3.0 , > lsym = .true. , > filpdos = 'graphene.pdos' , > filproj = 'graphene.proj' , > / > What can be the reasons? Any advice will be greatly appreciated . > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- * * * """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * **** Mehrnoosh Kh. Hazrati **** **** Master Student of Computational Physical Chemistry,KNTU,Tehran **** *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110603/c2e3c908/attachment.htm
