[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')

[Gregor Mali]

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.
> > /
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