Dear all, the purpose of my calculations is to get dE/dk of charge carriers for specific band number in point (x,y,z). For this after common wien calculations I use two methods (I do calculations for Bi2Te3 in symmetric point (x,x,x)):
1. I create klist file with points with coordinates: (x+dx,y,z) (x-dx,y,z) (x,y+dx,z) (x,y-dx,z) (x,y,z+dx) (x,y,z-dx) Do lapw1 (and lapwso), and get E(...)'s Calculate dE/dk: dE/dk_x = (E(x+dx,y,z)-E(x-dx,y,z))/2dx and e.t.c. 2. I clear klist file and put there point with coordinate (x,y,z) Do optic (with pmat flag) I have few problems: 1. In first method results dramatically depend on dx, for dx=1e-6 and dx=1e-7 results differ by two times... no convergence. 2. I get completely different results by this two methods. I understand that I could lose some factor, but in first method I have symmetric vector, like (x,x,x) as expected, in second I have not symmetric result, I get vector like (x,y,z). I have few questions: 1. What method is right (optimal)? 2. Why results are not equalt? 3. Why I haven't convergence in first method? 4. Why in second method I receive non symmetric vector? (Even if result is in cartesian coordinates I expect vector like (0,0,x) for this point in Bi2Te3). Hope somebody can help me or give advice.
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