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Electronic loop failed to converge

Posted: Mon Oct 15, 2007 1:54 am
by Tian
Dear Vaspers,
I am doing geometry optimization on an one dimensional polymer. The SCF failed to converge at the ninth cycle with the following error message:

ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 4355

Could you help to figure out whats wrong?

Thank you in advance.

Tian

Electronic loop failed to converge

Posted: Mon Oct 15, 2007 9:30 am
by admin
probably your geometry input leads to an unreasonable charge density. please check the interatomic spacings as written in OUTCAR.

Electronic loop failed to converge

Posted: Wed Oct 17, 2007 12:54 am
by tfb
some times it because your initial structure is far away from your wanted structre ,so it appear this problem just as admin saild