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

Dear Abinit all users,

        when optimize structure of BaTiO3 surface structure, i meet some 
error.      Some one can help me to tell me reason.
   

 scfcge : ERROR -
  Potential-based CG line minimization not converged after 13 restarts.
  Action : read the eventual warnings about lack of convergence.
  Some might be relevant. Otherwise, raise nband.
scfcge: WARNING -
  Potential-based CG line minimization has trouble to converge.
  The algorithm is restarted with more secure parameters.
 scfcge: actual    15-4-5   9.0426E-01 -6.173620786322E+02  3.1458E+01
 scfcge: predict            5.3498E-01 restart the algorithm
 scfcge:
 scfcge: start     15-5-0   0.0000E+00 -6.173637746669E+02  3.1505E+01

input file:
ndtset   0 
 kptopt  1
 ngkpt   10 10 1 
 nshiftk 1
 shiftk  0.5 0.5 0.5
 acell   2*7.57875 52.991721
angdeg   90 90 90
 natom   23
ntypat   10 
 znucl   8 8 8 8 8 22 22 22 56 56
 typat   1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10
 optcell  0  
 ionmov   3 
 ntime    100 
 prtgeo 1
 prtcml 1
 ecutsm    0.5
 localrdwf 1 
 ixc 3 
 ecut 40 
 nstep  600
 toldfe  1.0d-6
 tolmxf 1.0d-3
 diemac   12.0
 xred
        0.50000   0.50000   0.71358 
       -0.50000   0.50000  -0.71358 
        0.50000   0.50000   0.42869 
       -0.50000   0.50000  -0.42869 
        0.00000   0.50000   0.21673 
       -0.50000   0.00000   0.21673 
        0.00000   0.50000  -0.21673 
        0.50000   0.00000  -0.21673 
       -0.50000   0.00000   0.35781 
        0.00000   0.50000   0.35781 
        0.00000   0.50000  -0.35781 
        0.50000   0.00000  -0.35781 
        0.00000   0.50000   0.50000 
       -0.50000   0.00000   0.50000 
        0.50000   0.50000   0.22010 
       -0.50000   0.50000  -0.22010 
        0.50000   0.50000   0.35833 
       -0.50000   0.50000  -0.35833 
        0.50000   0.50000   0.50000 
        0.00000   0.00000   0.71676 
        0.00000   0.00000  -0.71676 
        0.00000   0.00000   0.42786 
        0.00000   0.00000  -0.42786 

 



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
2004-10-14