[Pw_forum] error when running Bands.x

[Saikat Chakraborty]

I have used prefix='silicon' when doing pw.x

prefix  = 'silicon'
     outdir='/home/.../cnt/tmp/'
    filband = 'siliconbands.dat'
/

This also giving me the same error----->

Error in routine pw_readfile (1):
     error opening xml data file
What is going wrong?

Thanks and regards,
Saikat


On Tue, Mar 17, 2015 at 4:51 PM, vasu v <vasumku at gmail.com> wrote:

> prefix should be exactly same as that of used in scf and nscf calculations.
>
> also
> you can try
>
> You can try this
>
> &bands
>     prefix  = 'silicon'
>      outdir='/home/.../cnt/tmp/'
>     filband = 'siliconbands.dat'
> /
> with regards
> vasu v
>
> On Tue, Mar 17, 2015 at 4:27 PM, Saikat Chakraborty <
> saikatjuetce29 at gmail.com> wrote:
>
>> Thank you. I removed it. That error is gone.
>> But another error is coming ------->
>>
>> Error in routine pw_readfile (1):
>>      error opening xml data file
>>
>> what to do for this?
>>
>>
>>
>> On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele <
>> giovanni.cantele at spin.cnr.it> wrote:
>>
>>> the variable calculation is for a pw.x calculation, not for bands.x, so
>>> the latter complains about an
>>> unexpected variable. Remove it from the &bands namelist and it should
>>> work.
>>>
>>> Giovanni
>>>
>>>
>>> On 17 Mar 2015, at 10:33, Saikat Chakraborty <saikatjuetce29 at gmail.com>
>>> wrote:
>>>
>>> Hello,
>>>
>>> I am trying to plot bandstructure of Silicon in espresso-5.1.1
>>> The scf run and the band run worked fine with pw.x
>>> But when I am trying to run bands.x with the input file bands.in it is
>>> always showing the following error message----->
>>>
>>>      Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48
>>>
>>>      This program is part of the open-source Quantum ESPRESSO suite
>>>      for quantum simulation of materials; please cite
>>>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>>           URL http://www.quantum-espresso.org",
>>>      in publications or presentations arising from this work. More
>>> details at
>>>      http://www.quantum-espresso.org/quote
>>>
>>>      Serial version
>>> *** namelist &inputpp no longer valid: please use &bands instead
>>>      Error in routine bands (1):
>>>      reading bands namelist
>>>
>>>      stopping ...
>>> STOP 1
>>>
>>>
>>> I am using the input file bands.in------->
>>>
>>> &bands
>>>     prefix='silicon',
>>>     pseudo_dir ="./",
>>>     outdir="./tmp/" ,
>>>     calculation='bands' ,
>>>  /
>>>
>>> Any idea why I am getting this error?
>>>
>>> Thanks and regards,
>>> Saikat
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>>
>>> Giovanni Cantele, PhD
>>> CNR-SPIN
>>> c/o Dipartimento di Fisica
>>> Universita' di Napoli "Federico II"
>>> Complesso Universitario M. S. Angelo - Ed. 6
>>> Via Cintia, I-80126, Napoli, Italy
>>> e-mail: giovanni.cantele at spin.cnr.it
>>> Phone: +39 081 676910
>>> Skype contact: giocan74
>>>
>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>> Web page: http://people.na.infn.it/~cantele
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> _______________________________________________
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>>
>
>
>
> --
> Dr. V.Vasu
> Associate Professor
> School of Physics
> Madurai Kamaraj University
> Madurai - 625021
>
> Ph: 9443796898
>
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