[Wien] empty DOS for isolated atom or molecule

[Yurko Natanzon]

Dear Wien2k users and developers,
I'm experiencing troubles in calculating DOS for isolated atom or
molecule in a box. For example, for H2 molecule in a 15x15x15 a.u. box
I get empty DOS for E<Ef and some occupied states at E-Ef > 10 eV. I
tried to change the default input in case.int, but with no success.

I'd be glad if you guide me what I'm doing wrong. The case.int is the following:
 -1.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)

    1                      NUMBER OF DOS-CASES specified below

    0    1   total         atom, case=column in qtl-header, label

The calculation was initialized with init_lapw -sp -numk 100 -rkmax 2.5 -vxc 13

with kind regards,
Yurko


-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com