The ABINIT Users Mailing List ( CLOSED )

["WANG Yuan Xu" <wang.yuanxu@nims.go.jp>]

Dear all，

I optimmize the lattice constant cubic BaTiO3 by abinit. But the result 
lattice constant(7.909) is larger 5% than experimental one(7.55).
Could you tell me the reason?
I have test the k-points and ecut.

 ndtset 1 
getwfk -1
 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
 ngkpt   4 4 4
acell 3*7.07
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   1 
 ionmov   3 
 ntime     30
 dilatmx  1.4
 ecutsm    0.5
 ntypat   3
 znucl    56 22 8
 natom 5
 typat 1 2 3 3 3
 ixc 1 
 ecut 40.0
 nstep  60
 toldfe  1.0d-5
 diemac   12.0

        

Best


WANG Yuan Xu
National Institute for Materials Science
Computational Materials Science Center
Namiki 1-1, Tsukuba 305-0044, Japan
Phone +81-29-8513354-8092; Fax +81-29-8531207
wang.yuanxu@nims.go.jp
2004-09-10

Attachment: bto.in
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