[Wien] Possible bug for "run_lapw -so" with TEMPS for finite T smearing

[Peter Blaha]

Thank's for this report.

Can you check if the same happens when using TEMP instead of TEMPS ?


Am 10.03.2014 20:51, schrieb Yongxin Yao:
> Hi,
>     I did a test for a system with no magnetism. I used TEMPS=0.005 for finite T smearing. I did two calculations: First I use "run_lapw -so" and get total energy (E-T*S)
> E1, then I use "runsp_lapw -so" and get total energy (E-TS) E2. And I confirmed that the magnetic moment is 0 in both cases. The interesting thing is that I get a
> difference, E2-E1, which is -T*S/2. So I believe there is a bug for the case of TEMPS with spin-orbit coupling paramagnetic calculation. Thanks.
>     Regards, Yongxin
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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