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

[Yongxin Yao]

Dear Prof. Peter Blaha:
    For the case of TEMP, the difference is -T*S/4, which is as expected
since there is just a factor of 1/2 difference for the entropy contribution
between TEMP and TEMPS. Thanks.
    Regards, Yongxin

On Mon, Mar 10, 2014 at 2:37 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
>
> 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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>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
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> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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