[Pw_forum] nscf calculation

[Mr. Sushant Kumar Behera]

Thank You Vahid.
Still I am not getting perfect nscf output. Errors are still there as
before. I am trying to fix it.

Regards
sushant


> Dear Sushant,
>
> Shouldn’t the KPOINTS be 16 16 1 0 0 0  for an x-y sheet?
>
> Cheers,
> Vahid
>
> Vahid Askarpour
> Department of Physics and Atmospheric Science
> Dalhousie University,
> Halifax, NS, Canada
>
>> On Jul 10, 2016, at 12:52 PM, Mr. Sushant Kumar Behera
>> <sushant at tezu.ernet.in> wrote:
>>
>> 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
>>
>>
>>
>>
>>
>> ___________________
>> 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.<m.nscf.in>_______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


-- 
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.