[Wien] total energy

[Oleg Rubel]

Please refer to the FAQ QTL-B error: http://www.wien2k.at/reg_user/faq/qtlb.html

I hope this will help. 

Oleg

-------- Original message --------
From: njudyp at sina.com 
Date: 03-09-2013  21:49  (GMT-05:00) 
To: wien <wien at zeus.theochem.tuwien.ac.at> 
Subject: [Wien] total energy 
 
Hi everybody:
when I use Wien2k to calculate the total energy, it has some warnings, e.g. " WARNING: NE limited by NUME in param.inc" or " QTL-B value eq.   7.43 in Band of energy  -0.31938  ATOM=   14  L=  1". However, it can calculate successfully. My question is with these warnings, the total energy is still maintain accurate, or it can not be believable?

 
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