[Pw_forum] davico error while calculating projected density of states

[Gabriele Sclauzero]

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>> 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
> 
-- 


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