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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
- [abinit-forum] GW calculation error, vaskarpour, 08/09/2009
- Re: [abinit-forum] GW calculation error, matthieu verstraete, 08/10/2009
- Re: [abinit-forum] GW calculation error, vaskarpour, 08/10/2009
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