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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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
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> email: pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>
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