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bccFe, the Fermi level is error?
Date: 2008/06/01 19:54
Name: Yonghong Zhao   <>

Dear Prof. Dzaki,

When I calculate the DOS of bcc Fe, I found that the Fermi level is about 0.25 eV higher than the correct one. Can you help me?

In my calculation I use the Fe_PBE.vps and Fe5.0-s1p1d1.pao. Both files are got from the database in this website. The main input file is Febcc2.dat included in the package.

I'm a new guy of openMX. Sorry for trouble you so many times.

Best wishes,

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Re: bccFe, the Fermi level is error? ( No.1 )
Date: 2008/06/11 11:57
Name: T.Ozaki


The Fermi level largely depends on the basis function used.
So, it would be better to see how the Fermi level is changed by
the cutoff radius and the number of basis funtion.

Also, since OpenMX determines the Fermi level by occupying electrons
according to the Fermi distribution function, the determined Fermi
level also depends on electric temperature.

Best regards,

Re: bccFe, the Fermi level is error? ( No.2 )
Date: 2008/06/12 09:47
Name: Yonghong Zhao  <>

Dear Prof. Dzaki,

Thank you very much for your help. Now I have got right DOS of bccFe. It really depends much on the cutoff of PAOs.

Best wishes


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