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[abinit-forum] Error Response Function with Semicore


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  • From: <jwyrwas@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Error Response Function with Semicore
  • Date: Tue, 6 May 2008 19:07:01 +0200

Hello all.
I have been following the response function tutorial to calculate
phonon band structures (for zb-GaAs as my example). This works
successfully with a number of different pseudopotentials I have tried
(the LDA Troullier-Martins, FHI, and HGH pseudopotentials posted on
the website). However, when I try the calculation with a Gallium
pseudopotential with semicore electrons (and increase nband from 10 to
20), the simulation gives an error, which I have spend quite a while
trying to debug. I get the same error regardless of which
pseudopotential I use (as long as it is semicore), so I think I am
overlooking an important point somewhere.

The ground state calculation is able to finish, but I get this error
on the response calculation:

occeig : ERROR -
In a non-metallic case (occopt<3), for a RF calculation,
if the eigenvalues are degenerate, the occupation numbers must also
be degenerate.
However, the following pair of states gave :
k -state, band number 9, occ= 2.000000E+00, eigenvalue= 1.992381E-01,
kq-state, band number 10, occ= 0.000000E+00, eigenvalue= 1.992381E-01.
Action : change occopt, consistently, in GS and RF calculations.
leave_new : decision taken to exit ...


Thank you for any of your suggestions!

Regards,
John


  • [abinit-forum] Error Response Function with Semicore, jwyrwas, 05/06/2008

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