[Wien] A Strange DOS Problem

[Saeid Jalali]

If you have performed a correct SCF using your decreased lattice  parameters, you can look at the case.qtl after x lapw2 -qtl (taking up  and dn flags ...) and case.dos1 after running x tetra to chechk whether  they contain non zero results or no. In the former case the DOS's can  be appeared. In the later case you would check the error files to find  the source of the problem. And if there is no error, I am not sure  whether it is possible to be all your valence states in the  interstitial region?

jingyun_1984 at sohu.com wrote:        Dear Wien users and developers!I want to calculate and plot the
DOS at ambient and high pressure of my case£¬which is fcc structure.

I am running the scf cycle with runsp_lapw (no extra
switches). XC-potential: 'GGA of Perdew-Burke-Ernzerhof 96'
 size of k-mesh: 1000 k-points.

I can initialize my case and run it to self-consistency without getting
any  warnings or error messages. I have succeeded in plotting the DOS at  ambient pressure. When I decrease the lattice constant (increasing the  pressure) a bit, everything is 0k. But when I continue to decrease the  lattice constant, the DOS is zero everywhere and the top energy is  -8.0eV, which is far away from the Fermi energy. I have tried to  increase the Emax in case.in1, which does not work out. I wonder why?

Thanks for your replies!

Any suggestions are welcome! Please let me know if you need more
information from me to understand this problem.
Best regards,
Jingy!   un Zhang 


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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
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E-mail             :s_jalali_a at yahoo.com
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