[Pw_forum] nscf calculation

[Mr. Sushant Kumar Behera]

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 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 
this e-mail message.