[Pw_forum] nscf calculation

[Mr. Sushant Kumar Behera]

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.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: m.nscf.in
Type: application/octet-stream
Size: 944 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160710/0f413f06/attachment.obj>