[Pw_forum] davico error while calculating projected density of states

[Stefano Baroni]

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>> 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
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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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