Dear delamora
I have increase the emax in case.in1,and it works! thank you!
------------------ Original ------------------
From: "delamora";<delam...@unam.mx>;
Date: Fri, Jul 25, 2014 04:10 AM
To: "A Mailing list for WIEN2k users"<wien@zeus.theochem.tuwien.ac.at>;
Subject: Re: [Wien] dos of bcc iron
Sometimes you have to increase the emax in case.in1
K-VECTORS FROM UNIT:4 -7.0 ***2.5*** 13 red emin/emax/nband
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de ding <dingming...@qq.com>
Enviado: jueves, 24 de julio de 2014 03:54 a.m.
Para: wien2klist
Asunto: [Wien] dos of bcc iron
Dear all I am calculating the density of states of the bcc iron, the lattice
parameter is 5.416902 Bohr, the space group is NO. 229, the problem I
encoutered is that when calculating the density of states, the plotted range of
energy is alway less than the Fermi level,
I see in the case.int file that the Emax is lager than the Fermi level, could
someone help me to see why the plotted range of energy is less than the Fermi
level?
Thanks a lot
Mingcui
Tongji universigy China
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