[Wien] error in calculation

[Tomas Kana]

Dear Bhat Tahir, 

The problem can be in your case.in1 file. 

Will you first try the suggested solutions at 

http://www.wien2k.at/reg_user/faq/qtlb.html 

HTH 

Tomas 




---------- Původní zpráva ----------
Od: bhat tahir <bhattahir682 at gmail.com>
Komu: wien at zeus.theochem.tuwien.ac.at
Datum: 22. 3. 2016 12:34:21
Předmět: [Wien] error in calculation

"


dear sir, 
when i tried to calculate the c/a ratio at constant vol.there seems an error
no energy limits found for atom   1  L= 1                          
 'SELECT' - E-bottom   -3.72923   E-top -200.00000  

i want to know where to adjust this energy..


_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.
tuwien.ac.at/index.html"
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160322/200ef06f/attachment.html>