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- From: pganesh@ciw.edu
- To: forum@abinit.org
- Subject: Berry phase in current version
- Date: Tue, 11 Sep 2007 23:46:41 +0200
I am trying to compute the polarisation (say PbTiO3 in P4mm) for which I
guess I need to use the Berry phase method. I first compute the
wavefunctions using kptopt=1 and then read-in the wavefunctions to get the
polarisation. My input file (for polarisation) has the following parameters
apart from the usual variables for GS calculations:
berryopt -1 #to use the berry_new routine (is there a way to do otherwise?)
rfdir 1 1 1 # to write the cartesian coordinates of polarisation
kptopt 3 # to use the full kpt in the BZ
Now is the final "Polarisation" as mentioned in the output file the right
answer or is there an additive constant to it since polarisation forms a
lattice in the modern theory?
Is there a tutorial to the older way of computing polarisation in some older
version of abinit? (using berryopt =1 and nberry and kberry and bdberry etc.)
- Berry phase in current version, pganesh, 09/11/2007
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