[Pw_forum] Re: Question on the calculation of MgB2 with distorted lattice.

[stewart at cnf.cornell.edu]

 I have run into that error in the past when doing nscf calculations.  You 
need to make sure the system section of your nscf calculation does not 
include the smearing and degauss keywords.  Once these are removed, the nscf 
calculation is able to run without problems. 

Best regards, 

Derek 

##############################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
 

[gb2312] �� ��� writes: 

> Dear all:
>  I am now trying to estimate the e-p coupling by the deformation 
> potentials, especially the E2g mode. However, I artificially add a change 
> to both the B atoms coordinates following the moving behaviour of the E2g 
> mode, and did a scf calculation with no problem, but when I want to get 
> the band structure by a nscf calculation, there was an error like this:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%%%%%%% 
> 
> from Efermi: error #1
> unexpected error
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%%%%%%%%% 
> 
> Besides, using ABINIT I can get almost the same band structure with those 
> reported. Please tell me why?
> Thank you in advance. 
> 
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