[Pw_forum] davico error while calculating projected density of states

[shruba at gmail.com]

Hi Bipul,
    I had similar problem with PDOS, after using wf_collect=.true. PDOS was
working fine, you might try it, see if it helps.
    Regards
             shruba gangopadhyay

On Mon, Aug 10, 2009 at 1:56 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                             |
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>
>     ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
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>
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>
>
>
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>
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-- 
shruba gangopadhyay
graduate student
department of chemistry
university of central florida
orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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