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: sush...@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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