[Wien] energy in SCF NOT CONVERGED
yu li
lywust at yahoo.com.cn
Fri Jan 18 02:20:49 CET 2013
Hi, Everybody,
When I did the calculation using wien2k, it is stoped. The part of dayfile is as follow.****** cycle 40 (2013??01??17???????18:40:49 CST) (1/60 to go)
> lapw0 (18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w>
lapw1 -c (18:42:02) 1871.0u 4.9s 31:22.43 99.6% 0+0k 0+930176io 0pf+0w> lapw2 -c (19:13:25) WARNING: EF not accurate, new emin,emax,NE-min,NE-max -0.105967616098109 -0.105967609048475 139.499982741682 139.500047022659 42.6u 3.2s 0:46.05 99.6% 0+0k 0+95960io 0pf+0w> lcore (19:14:11) 0.2u 0.0s 0:00.30 96.6% 0+0k 0+2528io 0pf+0w> mixer
(19:14:11) 1.8u 0.7s 0:02.58 99.2% 0+0k 0+102440io 0pf+0w:ENERGY convergence: 0 0.001 .0234637450000000:CHARGE convergence: 0 0.0000 .9871936ec cc and fc_conv 0 1 1
> energy in SCF NOT CONVERGED
> stop*******************************
Can you tell me what is wrong?
Thank you in advance!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130118/ca37b8ec/attachment.htm>
More information about the Wien
mailing list