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[abinit-forum] GW calculation error


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  • From: <vaskarpour@yahoo.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] GW calculation error
  • Date: Sun, 9 Aug 2009 20:14:28 +0200 (CEST)

Dear Abinit Users,

Following the first lesson in the tutorial on GW, I've set up a triclinic cell
of eight HI molecules. The self-consistent ground-state calculation (Dataset1)
and calculation of kss file (Dataset2) seem to be OK and I get the kss file.
However, I get the following error message in the calculation of screening
(Dataset 3):

fermi : total number of electrons = 64

fermi : input and calculated number of electrons differ by 46.00000000

fermi : ERROR -
Found too large difference in the number of electrons
-P-0000
-P-0000 leave_new : decision taken to exit ...

I'd appreciate any suggestion.

Vahid



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