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

Dear all users,

When I run abinip on Hitachi sysytem for BaTiO3 sysytem, I found some error.

First I performed it by single cpu, and it converged for 12 iterations.

Second I performed it by 4 cpus, the energy is oscillating and not converged 
even for 40 iterations.

Who can help me ?

ndtset 1 
getwfk -1
#occopt 4  
#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
 ngkpt   4 4 4
acell 7.54 7.54 7.63 
angdeg 90 90 90
 xred
 0.0000000000    0.0000000000    0.0040000000
 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  0  
# ionmov   2 
# ntime    150 
 ecutsm    0.5
 localrdwf 1
 ntypat   4 
 znucl    56 22 8 8
 natom 5
 typat 1 2 3 3 4
 ixc 3 
# getcell -1
# getxred  -1
# getvel  -1
 ecut 40 
 nstep  60
# toldff  5.0d-5
 toldfe  1.0d-6
# i#tolmaxf 5.0d-3
 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 +81-29-8541207
wang.yuanxu@nims.go.jp
2004-09-29