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Problem with convergence


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  • From: a.soon@auckland.ac.nz
  • To: forum@abinit.org
  • Subject: Problem with convergence
  • Date: Mon, 10 May 2004 07:33:14 +0200

Dear all,
I've the following error message:

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.


leave_new : decision taken to exit ...

Could anybody please enlighten me whatz going on? Cheers!
My input file:

acell 3.8666 3.8666 21.3102 angstrom
angdeg 90 90 120 degrees
ntypat 2
znucl 8 92
natom 7
typat 2 2 1 1 1 1 1
xred
0.000000 0.000000 0.111111
0.666668 0.333336 0.259261
0.000000 0.000000 0.000000
0.333336 0.666672 0.296356
0.000000 0.000000 0.222222
0.333336 0.666672 0.074044
0.666668 0.333336 0.148178

ecut 120.0 Ry
kpt 1.0 1.0 1.0
kptopt 0.0
nstep 250
toldfe 1.0d-5
iscf 5
ixc 1
nsppol 2
prtgeo 8




--
Aloysius Soon SL
Postgraduate Student
Structural & Computational Chemistry
Chemistry Department
The University Of Auckland, New Zealand
Phone: +64 9 373 7599 ext 88291
Email: a.soon@auckland.ac.nz



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