[Wien] a minor typos in defining nband

[Peter Blaha]

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,
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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