[Pw_forum] nscf calculation

[Vahid Askarpour]

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
> 
> 
> 
> 
> 
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