[Wien] SOC optimization

[khalfaoui fraiha]

Dear Wien2k users: I have Ce-based full-Heusler compound, I predicted FM and non-Half-mettalic characters, using GGA and GGA+U.But I saw ;since Ce element has d and f orbitals, it's necessary to do SOC calculations. for its optimization: I do:1- Initialization (spin-polarized)2- I modified optimize.job file : before runsp_lapw , I added initso_lapw.3- when ./optimize.job running , I modified (.inso)files for each volume.I found E min(SOC)< E min(withoutSOC).My questions are:Do you think should I do SOC calculations?if Yes.Is this the right way?  Thanks in advance.


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Friha KHELFAOUI
Dr Moulay Tahar University of Saida
20000 Saida, Algeria
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