Hi, For the convergence, I suggest to increase RKmax further. RKmax=8 is (very) good, but also not fully converged usually. Going up to RKmax=10 makes sense.
It's difficult to say for the step at 0.003. Maybe the k-mesh is still not dense enough. An increase of GMAX (12 -> 18) in case.in2 is worth to try. F. Tran On Sat, 29 Nov 2014, Martin Gmitra wrote:
Dear Wien2k users, We are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided by the amplitude of k) as a function of k from the Gamma point (k=0). As you can see, the splitting is sensitive to RKmax and it does not look like it is going to "converge". What bothers me in addition, is the step in the curves around 0.003 which can not be healed by increasing RKmax (a smooth behavior as close as possible to the Gamma point is desired result). I would like to add that increasing k-mesh density does not affect the results as well as increasing IFFT factor or reducing RMTs. Do you have any suggestions? Best regards, Martin Gmitra Uni Regensburg
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