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Re: GW calculation: inversion and non-symmorphyc symmetries


Chronological Thread 
  • From: Valerio Olevano <valerio.olevano@polytechnique.fr>
  • To: forum@abinit.org
  • Subject: Re: GW calculation: inversion and non-symmorphyc symmetries
  • Date: Wed, 9 Jul 2003 13:35:00 +0200

Dear lvying,

I carefull read your log and out files.
there is something obscure as the the second dataset does not generate the KSS file
but the dataset 3 is able to read a KSS generated by the previous dataset.

But however, the next is general concerning the subject
"inversion and non-symmorphyc symmetries" in GW:

If the system possesses or not the spatial inversion symmetry is not important.
The Warning
The inversion was not found in the symmetries list.
- outstat - WARNING:
GW prog. may give incorrect results !!
given so far has been removed in the new versions as we checked, we are sure the results
are good.

If the parity (spatial inversion symmetry) is present, it is eliminated when generating the KSS file
since the GW code treats at its place a time reversal symmetry (which is owned for sure by all the physical
systems). This to save time and also for another reason that will be clear in the following.

The GW code is not able to treat so far the non-symmorphyc symmetries, i.e. symmetries
associated to nonzero traslations (tnons).
So that you must pay attetention in the log file (as in yours) to errors of this type:
- outstat - ERROR:
Non-symmorphic operations still remain in the symmetries list
Program does not stop but _KSS file will not be created...

When removing the inversion symmetry (and the set of symmetries which are the product
of a rotation times the inversion) the code has the chance to remove all the non-symmorphic
symmetries. So that we rest with only symmorphic symmetries.

If not, you should remove by hand the non-syymorphic symmetries.
set in the input file
nsym number_of_the_syymorphic_symmetries
sym list_of_syymorphic_symmetries

In your ZnO case
nsym 6
sym
1 0 0 0 1 0 0 0 1
-1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1
1 1 0 0 -1 0 0 0 1
(check it again, please)
and good luck!

V.





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