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pxjiushun100

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[交流] 【求助】Wien2K DOS计算中的问题

我用Wien2K计算一个A2B2类型的density of states，总的DOS是对的（积分后等于期待的电子数），但是每个原子分别得DOS不对（即使考虑multiplicity也不行），DOS（A）+DOS（B）不等于totDOS，请问这个是怎么回事，谢谢

[ Last edited by pxjiushun100 on 2010-8-25 at 09:48 ]

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1楼 2010-04-13 08:07:06

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pxjiushun100

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原来的老贴，改了问题
好像大家用wien2k的人不多

[ Last edited by pxjiushun100 on 2010-8-26 at 05:31 ]

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2楼2010-08-25 06:39:56

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pxjiushun100

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Found the answer from Wien2K mailinglist
Please note: The total DOS is equal to the sum over the atoms of the
total-atomic DOS (inside spheres) and the interstitial-DOS. (Thus in
the total-atomic DOS the “multiplicity” of an atom is considered). On
the other hand, in the partial (lm-like) DOS the multiplicity is not
considered and one obtains the total-atomic DOS as a sum over all
partial DOS times the multiplicity.

So the total Fe DOS is already multiplied by 2.
On the other hand the Fe-s,p,d,eg,... DOS would NOT be multiplied by
MULT.

Just use "common sense": The total DOS is 6.4; the sum of the DOS
inside spheres is 5.6, so obviously 0.8 is the interstitial.

You can also check case.outputt, where next to the DOS also the
integrated DOS is listed. Compare the integrals at EF with the partial
charges in case.scf (:QTL and :CHA0xx ).

[ Last edited by pxjiushun100 on 2010-8-26 at 05:30 ]

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3楼2010-08-25 06:41:03

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