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.mina
thankyou very much.
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Berry phase calculation of polarization
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