How to fix this problem about Berry phase calculation ?

Queries about input and output files, running specific calculations, etc.


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chorawut
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How to fix this problem about Berry phase calculation ?

#1 Post by chorawut » Sat Aug 04, 2007 7:26 pm

After relax and get charge, we set;
LBERRY = .TRUE.
IGPAR = 1
NPPSTR = 3
DIPOL = 0.50 0.50 0.60
we get;
<R>ion = 0.00000 -220.10268 142.06428

but for IGPAR = 2 and 3, we get;
<R>ion = 0.00000 0.00000 345.89482

I calculate from undistorted system. It seem to have some error from my calculation. Why do we get a large change of <R>ion ?
------------------------------------------------
Automatic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Monkhrost ! generate a Gamma centered grid
4 4 4 !
0.5 0.5 0.5
-------------------------------------------------
Last edited by chorawut on Sat Aug 04, 2007 7:26 pm, edited 1 time in total.

support_vasp
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Re: How to fix this problem about Berry phase calculation ?

#2 Post by support_vasp » Wed Sep 11, 2024 1:40 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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VASP


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