during Barry's calculation WARNING: larger than pi/2, not well clustered.

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alistar

during Barry's calculation WARNING: larger than pi/2, not well clustered.

#1 Post by alistar » Wed Oct 17, 2012 3:23 pm

Hi,

during the calculation of a Barry's phase with IGPAR=3 received a couple of time the following WARNING:
------------------------------------------------------
Im ln[Det|M_k|/<Det|M_k|>_av]= 2.52818 <= WARNING: larger than pi/2, not well clustered.
--------------------------------------------------------

I'm doing this on a slab with a polarization along [001] and the usual dipole correction.

The same calculation with IGPAR=1 gives another error:
--------------------------------------------------------
Error in subroutine BERRY: did not find all determinants

Matrix CMK is not an nxn matrix for
ISTR = 1 j = 0
--------------------------------------------------------

how can solve it?
thanks
alistar
Last edited by alistar on Wed Oct 17, 2012 3:23 pm, edited 1 time in total.

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Re: during Barry's calculation WARNING: larger than pi/2, not well clustered.

#2 Post by support_vasp » Tue Sep 10, 2024 2:22 pm

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