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

张 洪彬 leoant21 at hotmail.com
Tue Sep 13 08:18:09 CEST 2005

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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