[Wien] error in lapw0 with mini
军 易
yzu_8147 at yahoo.com.cn
Mon Jun 27 03:47:04 CEST 2005
Dir Sir:
I'm running a minimization of atomic positions within a 28-atom in supercell. I used -fc 1.0 for run_lapw and force tolerance 2.0 for PORT.After several struct changes, An error in lapw0 appears,
the error message as follows:
error in lapw0
ROTDEF no symmetry operation found
ROTDEF 11 25
ROTDEF POS(JATOM)=0.250001 0.000000 0.7500000
ROTDEF POS(JATOM)=0.249999 1.0000000 0.0000000
Does anyone know what happened to my optimization?What steps should I take?
---------------------------------
DO YOU YAHOO!?
雅虎免费G邮箱-No.1的防毒防垃圾超大邮箱
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050627/02700b50/attachment.html
More information about the Wien
mailing list