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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