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[abinit-forum] Error in symchk


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  • From: PGanesh <pganesh@ciw.edu>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Error in symchk
  • Date: Thu, 06 Nov 2008 14:03:21 -0500

Hi,

I am computing electric-field and strain perturbations for a 20 atom cell with space group Fm-3m at q=(0,0,0) ( I am using version 5.4.4). I have already computed the phonon perturbations successfully. I get the following error :

symkchk : found identity, with number 1
symkchk : ERROR -
k-point set must have full space-group symmetry
there is no match for kpt 1 transformed by symmetry 3
Action : change kptopt to 2 or 3 and/or change or use shiftk
shiftk = 0 0 0 is always a safe choice.


My kptopt is 2. I changed it to 3, but still get the same error. I am afraid that if I use the other option of using shiftk=0 0 0, then the I won't be able to merge it with the database of phonon calculations which were done with shift 0.5 0.5 0.5. I have two questions:

1> Why am I getting this error for electric-field and strain perturbations, while I didnt get it for phonon pertirbations (i.e. when rfphon =1 )
2> Is there a way to get around the problem, so that I don't have to recalculate the phonon perturbations at q=0 0 0 ?

Thanks,
Ganesh



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