Berry phase calculation of polarization

Total energy, geometry optimization, DFT+U, spin....

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mina
Posts: 110
Joined: Mon Sep 27, 2010 8:44 am

Berry phase calculation of polarization

Post by mina » Mon Sep 27, 2010 1:00 pm

Hello
i am working by abinit and i have to calculate polarization of BiFeo3.i have studied concerned tutorials but when i implent my job there is error,please chek my input file and tell me my problem and guide me.
input file:
berryopt -1
rfdir 111
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ntypat 3
znucl 83 26 8
ecut 20
ecustm 1.0
nstep 40
toldfe 1.0D-10
diemac 9.0
natom 28
typat 1 2 3 3 3
acell 3.96
rprim 1.4094 0.0 0.0
0.0 1.4094 0.0
0.0 0.0 3.5042
xcart

since my xcart is so long i have not written them here,please help me.

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Berry phase calculation of polarization

Post by mverstra » Mon Oct 11, 2010 11:44 am

Matthieu Verstraete
University of Liege, Belgium

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