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
Moderators: Global Moderator, Moderator
-
Tian
Electronic loop failed to converge
Last edited by Tian on Mon Oct 15, 2007 1:54 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Electronic loop failed to converge
probably your geometry input leads to an unreasonable charge density. please check the interatomic spacings as written in OUTCAR.
Last edited by admin on Mon Oct 15, 2007 9:30 am, edited 1 time in total.
-
tfb
- Newbie
- Posts: 12
- Joined: Mon Sep 17, 2007 1:08 am
- License Nr.: 720
Electronic loop failed to converge
some times it because your initial structure is far away from your wanted structre ,so it appear this problem just as admin saild
Last edited by tfb on Wed Oct 17, 2007 12:54 am, edited 1 time in total.