[Pw_forum] nscf calculation
Mr. Sushant Kumar Behera
sushant at tezu.ernet.in
Mon Jul 11 11:01:25 CEST 2016
Thank You Paolo Sir.
It is running fine with approximate good Fermi energy values.
regards
sushant
> 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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>>
>>
>> --
>> 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
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>> 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
> _______________________________________________
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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
destroy it from your system. Though considerable effort has been made to
deliver error free e-mail messages but it can not be guaranteed to be secure
or error-free as information could be intercepted, corrupted, lost, destroyed,
delayed, or may contain viruses. The recipient must verify the integrity of
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