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Re: [abinit-forum] Problem with calculation of molecules


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  • From: Valerio Olevano <valerio.olevano@polytechnique.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Problem with calculation of molecules
  • Date: Wed, 8 Jan 2003 18:38:15 +0100

Dear Kiril,
happy new year just to begin!
I don't know if Gianmarco already answered to your
question.
Howevere it seems to me that the system Si2H6
does not have inversion symmetry.
abinit found nsym = 1 corresponding to the only identity.
So that the GW can not work, because it assumes
by default (analitically) that the system has inversion symmetry.
The error is not well signalled in the log
or may be you are using an old version.
I don't know what to suggest, because to change
the GW code in this part could be very difficult.
however if it is possible to dispose the atoms in such a way
that the system has the inversion symmetry you can run the GW.
best regards

Valerio




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