Actually the algorithm is (lstart and init_lapw):
nband=(ne*2+5)/ispin; with ispin=2 in non-spin-polarized cases and 1 in
spin-polarized.
Am 25.04.2015 um 21:52 schrieb Saeid Jalali:
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
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Saeid Jalali Asadabadi,
Associate Professor of Physics,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
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:saeid.jalali.asadab...@gmail.com
<mailto:saeid.jalali.asadab...@gmail.com>
:s_jalal...@yahoo.com <mailto:s_jalal...@yahoo.com>
Homepage :http://sci.ui.ac.ir/~sjalali
<http://sci.ui.ac.ir/%7Esjalali>
www :http://www.ui.ac.ir <http://www.ui.ac.ir/>
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