<div dir="ltr"><div><div>Dear Prof. Peter Blaha:<br></div> 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.<br>
</div> Regards, Yongxin<br><div><div><br>On Mon, Mar 10, 2014 at 2:37 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>><br>> Thank's for this report.<br>
><br>> Can you check if the same happens when using TEMP instead of TEMPS ?<br>><br>><br>> Am 10.03.2014 20:51, schrieb Yongxin Yao:<br>>><br>>> Hi,<br>>> 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)<br>
>> 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<br>>> 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.<br>
>> Regards, Yongxin<br>>><br>>><br>>> _______________________________________________<br>>> Wien mailing list<br>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
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>><br>><br>> --<br>> -----------------------------------------<br>> Peter Blaha<br>> Inst. Materials Chemistry, TU Vienna<br>> Getreidemarkt 9, A-1060 Vienna, Austria<br>> Tel: +43-1-5880115671<br>
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