[Pw_forum] nscf calculation

Mr. Sushant Kumar Behera sushant at tezu.ernet.in
Sun Jul 10 17:52:36 CEST 2016

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
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)

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