[Wien] Possible bug for "run_lapw -so" with TEMPS for finite T smearing
ykent at iastate.edu
Mon Mar 10 20:51:59 CET 2014
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.
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