Dear Wien2k community and Prof. Blaha, I am trying to do spin orbit calculation of a system having both d and f electrons. When I am doing spin orbit calculation with magnetization along z direction it is fine but when I am changing the magnetization direction (e.g. 100, 110 etc) then select error is coming in the 2nd cycle of scf cycle. I have experimented with two similar type of systems and also changed mixing parameter but the the same error appears. Any help would be highly appreciated.
Thanking you Avijeet -- Avijeet Ray Research Scholar Department of Physics Indian Institute of Technology Roorkee Roorkee -247667 Uttarakhand India Mob: +91 8938908313
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