[Pw_forum] davico error while calculating projected density of states

[Bipul Rakshit]

Dear Shruba,
using wf_collect=.true., really solves this problem.
thanks for your help


On Tue, Aug 11, 2009 at 9:42 AM, Bipul Rakshit <bipulrr at gmail.com> wrote:

> 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
>>
>>
>>
>>
>>
>>
>>
>>
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>>
>>
>
>
> --
> Dr. Bipul Rakshit
> Research Associate,
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
>



-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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