[Pw_forum] nscf run of GGA+U

[Matteo Cococcioni]

The error message says that the code could not read the "ns" (the atomic
occupations). Couldn't it be that for some reason the file that contains
them in the temp directory got erased between scf and nscf?

On Wed, Mar 1, 2017 at 11:06 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> Hard to say. It might depend upon the way the code is run. I run it
> serially or  in parallel on a single processor, but maybe there is a
> problem with more processors. Or maybe there is no problem in the code
> but in the way it is compiled.
>
> Paolo
>
> On Wed, Mar 1, 2017 at 10:13 AM, rezvan molavi <molavi.rezv at gmail.com>
> wrote:
> > Dear paolo
> >
> > but  this is my nscf out put :
> >
> > Error in rutine  read-rho-general
> > reading ldaU ns
> >
> > may it be a problem of my computer?
> >
> > regards
> >
> > On Wed, Mar 1, 2017 at 12:16 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> > wrote:
> >>
> >> ... and here what you get on output.
> >>
> >> On Tue, Feb 28, 2017 at 10:28 PM, project way <project.way95 at gmail.com>
> >> wrote:
> >> > here are scf and nscf codes
> >> >
> >> > regards
> >> >
> >> > On Tue, Feb 28, 2017 at 8:25 PM, project way <project.way95 at gmail.com
> >
> >> > wrote:
> >> >>
> >> >> On 2/28/17, project way <project.way95 at gmail.com> wrote:
> >> >> > Hello
> >> >> > Dear QE developers and users
> >> >> >
> >> >> > Im using QE-5.3.0 on ubuntu. I have been running my code using
> GGA+U
> >> >> > and I used the U values of an article.  the scf calculation was
> done
> >> >> > without any problem but just in nscf calculations it seems that
> nscf
> >> >> > program can not read U values and the following error was appeared:
> >> >> >
> >> >> > Error in routine read_rho_general (1):
> >> >> >      Reading ldaU ns
> >> >> >
> >> >> > thanks everyone who can help.
> >> >> >
> >> >
> >> >
> >> >
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >> --
> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >> Phone +39-0432-558216, fax +39-0432-558222
> >>
> >> _______________________________________________
> >> 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
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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