[Wien] a minor typos in defining nband

Saeid Jalali s_jalali_a at yahoo.com
Sat Apr 25 21:52:36 CEST 2015


In page 119 of the usersguide version 14.2 for describing case.in1, nband is defined as nband=ne*2+5, which would be modified as nband=ne/2+5 in the next version.
For si111.struct in example_struct_files with S.E.=-6.0 Ry, ne will be 8 in si111.in2, and nband will be 10 in case.in1, and the last :BAN009 will be in si111.scf for Emax=1.5 Ry. :BAN009=9=8/2+5 but nband=10=8/2+5+1. :BAN009 varies with Emax, but nband in case.in1 is determined in lstart.
 Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Associate Professor of Physics,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.   :+98-0311-793 2435
Office               :+98-0311-793 4776
Fax No.            :+98-0311-793 2800
E-mail           
                           :sjalali at sci.ui.ac.ir
                          :sjalali at phys.ui.ac.ir
                          :saeid.jalali.asadabadi at gmail.com
                           :s_jalali_a at yahoo.com
Homepage           :http://sci.ui.ac.ir/~sjalali
www                    :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150425/a9c27d2f/attachment.html>


More information about the Wien mailing list