Dear Davide, does the code still require that pseudopotentials for all the species contain the GIPAW reconstruction part. Is it (or will it be) possible that one uses 'non-gipaw' pseudopotentials for the atomic species if one is not interested in NMR shifts or EPR parameters of these species (or if one does not have a proper gipaw pseudopotential for that atomic species)?
Best regards. Gregor Gregor Mali Kemijski institut/National Institute of Chemistry Hajdrihova 19 SI-1001 Ljubljana tel. +386 1 47 60 412 fax +386 1 47 60 300 > -----Original Message----- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Davide Ceresoli > Sent: 7. september 2011 11:40 > To: PWSCF Forum > Subject: Re: [Pw_forum] At line 174 of file paw_gipaw.f90 > (unit = 14, file = '') > > Dear Daniel, > this is a fallback situation. When GIPAW > pseudopotentials are not available, the code will try to read > the 'Paratec reconstruction file'. We did this in the > beginning in order to debug the code and make sure we > obtained the same results of Paratec. This feature will be > removed soon and a clearer error message will be printed. > > Cheers, > Davide > > > On 01/-10/-28163 08:59 PM, Daniel Lima wrote: > > Hi, > > My name is Daniel Aguiar, and I'm a beginner in Theoretical > Calculations. > > I'm having some troubles with the gipaw.x calculations. > > The pw.x was sucessed (JOB DONE!!). > > But in gipaw.x the following mensage appear: > > > > At line 174 of file paw_gipaw.f90 (unit = 14, file = '') Fortran > > runtime error: File '' does not exist > > > > > > I verified in paw_gipaw.f90 and the line is: > > > > OPEN ( 14, FILE = filerec_sp ) > > > > What's wrong? > > > > My nmr input is following below: > > > > &inputgipaw > > job = 'nmr' > > prefix = 'ADAMANTANE-rev-PBE-vdW-nmr' > > tmp_dir = '/home/daniel/Softwares/espresso-4.3/tmp/' > > isolve = 0 > > iverbosity = 1 > > q_gipaw = 0.01 > > spline_ps = .true. > > use_nmr_macroscopic_shape = .false. > > / > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
