[Pw_forum] nscf calculation

[Surender]

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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