[Pw_forum] davico error while calculating projected density of states

[Bipul Rakshit]

Dear SB and GB,
thanks for your kind advice. Now and onwards I will remember the things and
will send the message to all of the forum people (unless there is some
specific reason)

And sorry for act.
regards

On Mon, Aug 10, 2009 at 11:26 PM, Stefano Baroni <baroni at sissa.it> wrote:

> Dear Bipul, dear all:
> please always consider that none of the people posting to this mailing list
> belong to any kind of "customer service". all of us are pleased to help when
> we can / feel like that ... none of us has to. so, please, refrain from
> sending private emails to members of the list, unless you have a specific
> reason to do so ... also, even if/when you get assistance precisely from
> exactlyy the same person you would address privately, when you address
> him/her on the mailing list, instead, you give others the possibility of
> learning at the same time you are learning. in conclusion, do use the list
> as much as possible ...
>
> SB
>
>
>
> On Aug 10, 2009, at 6:27 PM, Gabriele Sclauzero wrote:
>
> Dear Bipul,
>
>
>
> Bipul Rakshit wrote:
>
> Dear Gabriele Sclauzero,
>
> thanks for your kind reply.
>
> Since I am sending you the input, so i send you to your private mail.
>
> Please see the input and suggest me if there is anything wrong.
>
>
> I don't see any reason of sending the input files privately to me (unless
> you have
> specific reasons), since this is not in the open-source spirit of the forum
> and you will
> prevent other users from helping you.
>
> In your input files:
>
>  &system
>     occupations='smearing', smearing='methfessel-paxton',
> degauss=0.000073498
>
> This value of degauss seems very low to me. Are you sure that you need it,
> and most
> important, have you converged w.r.t the number of k-points?
>
>
>  &electrons
>     conv_thr =  1.0d-5
>
> this is too high, use the default or something lower.
>
> Anyway, I don't see any problem related to the I/O issue in your input
> files. You have to
> check if the nscf run completed successfully and wrote the wavefunctions to
> disk. The
> files may be corrupted due to an interrupted run or an hardware failure.
> You should also
> be careful when running on clusters with local scratch area (does it apply
> to your case?).
> Please provide more information about your compilation/HW-SW configuration
> and a full
> output file from DOS or PDOS calculation.
>
> GS
>
>
>
>
> On Mon, Aug 10, 2009 at 3:20 PM, Gabriele Sclauzero <sclauzer at sissa.it
>
> <mailto:sclauzer at sissa.it <sclauzer at sissa.it>>> wrote:
>
>
>
>
>    Bipul Rakshit wrote:
>
> Dear PWSCF users,
>
> I am doing calculation of LaMnO3. When I try to do the projected
>
>    density
>
> of states, then it shows the error
>
>
>   Calling projwave ....
>
>
>
>
>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     from davcio : error #        10
>
>     error while reading from file
>
>
>
>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>     stopping ...
>
>
> I have first done the scf,
>
> nscf
>
> dos.x
>
> then projwfc.x
>
>
> kindly help me in this regard
>
>
>    First check if all the files containing the wavefunctions
>
>    (outdir/prefix.wfc*) are present
>
>    and are not corrupted.
>
>    If so, please give more details (i.e. input files). If not, rerun
>
>    scf and nscf steps.
>
>
>    Regards
>
>
>    GS
>
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pensée - Jean Piaget
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090811/ac400819/attachment.html>