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

[Peter Blaha]

I've debugged the problem with TEMP(S) and spin-orbit and found that the
spin-polarized calculation is actually ok, while the non-spinpolarized 
one is missing half of the -(T*S) correction.

It concerns all     run_lapw -so   calculations with TEMP/TEMPS in 
case.in2c.

The next wien2k release will have corrected that. In the meantime you 
have to add the contribution listed in case.scf2

           -(T*S)/2          =  -0.00009322
or
           -(T*S)            =  -0.00004661

by hand to the total energy.


On 03/10/2014 09:55 PM, Yongxin Yao wrote:
> 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 <mailto: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
>  > Tel: +43-1-5880115671
>  > Fax: +43-1-5880115698
>  > email: pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
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