[Pw_forum] scf calculation

Chan-Woo Lee cwandtj at gmail.com
Tue Feb 28 20:33:58 CET 2012


Dear Somayeh:

 

http://www.democritos.it/pipermail/pw_forum/2010-March/016343.html

 

In many cases, goolging brings you to the answers, OK?

 

Chan-Woo

 

-------

Chan-Woo Lee, Ph.D.

Postdoctoral Research Associate

 

Department of Chemistry

University of Pennsylvania

231 South 34th Street

Philadelphia, PA 19104-6323 

Phone: 1-215-898-3564 (Office)





 

 

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of somayeh fotohi
Sent: Tuesday, February 28, 2012 2:19 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] scf calculation

 


Dear All

I run .scf  file.

I get the following errors after 23 iterations in output file and running of
.scf is stopped.

 

from c_bands : error #         1
     too many bands are not converged

I really appreciate if anyone can help me.  

Thanks

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120228/ad1c8bb0/attachment.htm 


More information about the Pw_forum mailing list