[Pw_forum] nscf calculation

[Paolo Giannozzi]

The non-self-consistent calculation 'nscf' computes occupations of the
Kohn-Sham states. In order to do so, it needs all occupied bands and
likely some more. Specify a more appropriate value for nbnd

Paolo

On Mon, Jul 11, 2016 at 7:34 AM, Mr. Sushant Kumar Behera
<sushant at tezu.ernet.in> wrote:
> Dear Surender,
> Thank you for your suggestion. Still I am getting the error message
> keeping the ecutwfc/ecutrho same in both scf and nscf cases. Now it shows
> like below:
>
> *************************ERROR MESSAGE*********************************
>  Computing kpt #:    65
>      total cpu time spent up to now is       21.6 secs
>
>      ethr =  1.92E-08,  avg # of iterations = 44.5
>      Message from routine efermit:
>      internal error, cannot bracket Ef
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine tweights (1):
>      bad Fermi energy
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> ************************************************************************
>
> Still, I am trying to get rid of this taking suggestions.
>
> thanking all in advance.
>
> regards
>
> sushant
>
>> Hi,
>>
>>   Did you change the ecutwfc/ecutrho? If you did then you may get this
>> error message, solution is to keep the value of ecutwfc/ecutrho same
>> both in scf and nscf calculations.
>>
>> Regards,
>> Surender Kumar
>>
>>> Dear all,
>>>
>>> I am trying to calculate the nscf of MoS2 sheet. I have successfully
>>> calculated for scf one. Now for nscf, I have tried with all PP (NC, US
>>> and
>>> PAW)with varying energy and k-points also for individual PPs.Still I am
>>> getting the output error like
>>>
>>> **************ERROR MESSAGE*******************************************
>>> Largest allocated arrays     est. size (Mb)     dimensions
>>>         Kohn-Sham Wavefunctions         0.47 Mb     (    3112,   10) NL
>>> pseudopotentials             3.23 Mb     (    3112,   68) Each
>>> V/rho on FFT grid          3.52 Mb     (  230400)
>>>         Each G-vector array             0.63 Mb     (   82713)
>>>         G-vector shells                 0.03 Mb     (    3889)
>>>      Largest temporary arrays     est. size (Mb)     dimensions
>>>         Auxiliary wavefunctions         1.90 Mb     (    3112,   40)
>>> Each
>>> subspace H/S matrix        0.02 Mb     (      40,   40) Each
>>> <psi_i|beta_j> matrix      0.01 Mb     (      68,   10)
>>>
>>>      Check: negative/imaginary core charge=   -0.000004    0.000000
>>>
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>      Error in routine read_rho_xml (1):
>>>      dimensions do not match
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>>      stopping ...
>>> ************************************************************************
>>>
>>> I have attached the input file herewith. Kindly suggest me to get rid of
>>> this small error.
>>>
>>> --
>>> With Warm Regards
>>>
>>> Sushant Kumar Behera
>>> INSPIRE Fellow
>>> Advanced Functional Material Laboratory
>>> Deaprtment of Physics
>>> Tezpur University
>>> Tezpur, India 784028
>>> email: sushant at tezu.ernet.in
>>> Phone: +91-3712-275578 (Lab)
>>> Cell:  +91-8473848729  (Mob)
>>> http://www.tezu.ernet.in/dphy/afml/index.php
>>>
>>>
>>>
>>>
>>>
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>>
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>
>
> --
> With Warm Regards
>
> Sushant Kumar Behera
> INSPIRE Fellow
> Advanced Functional Material Laboratory
> Deaprtment of Physics
> Tezpur University
> Tezpur, India 784028
> email: sushant at tezu.ernet.in
> Phone: +91-3712-275578 (Lab)
> Cell:  +91-8473848729  (Mob)
> http://www.tezu.ernet.in/dphy/afml/index.php
>
>
> ___________________
> D I S C L A I M E R
> This e-mail may contain privileged information and is intended solely for
> the individual named. If you are not the named addressee you should not
> disseminate, distribute or copy this e-mail. Please notify the sender
> immediately by e-mail if you have received this e-mail in error and
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222