[Wien] dos of bcc iron

[ding]

Dear delamora
I have increase the emax in case.in1,and it works! thank you!‍

‍



------------------ Original ------------------
From:  "delamora";<delamora at unam.mx>;
Date:  Fri, Jul 25, 2014 04:10 AM
To:  "A Mailing list for WIEN2k users"<wien at 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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de ding <dingmingcui at 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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