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Re: Re: [abinit-forum] Re: calculation on BaTiO3


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  • From: 889180013@s89.tku.edu.tw
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] Re: calculation on BaTiO3
  • Date: Thu, 27 May 2004 00:18:53 +0200

It should be OK! (At least it can run)
It seems you want to have a relax calculation for different kpoints.
This is your parameter, I fixed the xred,acell, and delete rprim.
Maybe you can modify other parameters,ex, kpoints

Cheers,
ChiCheng

ndtset 2
getwfk -1
#occopt 4 ( It doesn't matter, but I think it is an insulator)
#tsmear 0.05
kptopt 1
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
ngkpt1 2 2 2
ngkpt2 4 4 4
acell 3*7.57
angdeg 90 90 90
xred
0.0000000000 0.0000000000 0.0000000000
0.5000000000 0.5000000000 0.5000000000
0.0000000000 0.5000000000 0.5000000000
0.5000000000 0.0000000000 0.5000000000
0.5000000000 0.5000000000 0.0000000000
optcell 2
ionmov 3
ntime 10
dilatmx 1.05
ecutsm 0.5
ntypat 3
znucl 56 22 8
natom 5
typat 1 2 3 3 3
ixc 1
ecut 45.0
nstep 20
toldfe 1.0d-6
diemac 12.0




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