[Wien] FOR is not printed at the end of each iteration in SCF file

shamik chakrabarti shamikphy at gmail.com
Tue Aug 19 14:12:13 CEST 2014


Dear Wien2k users,

                 I am running force optimization of a spinel compound using
MSR1a scheme. However, after each iteration we are only able to find FGL
component of force & not the force component in local coordinate system
(FOR). I have checked the SCF file & only FGL is written at the end of each
iteration while "FOR" is not written. what could be the problem?

Thanks in advance,

with regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140819/4e1c0768/attachment.htm>


More information about the Wien mailing list