Dear Dr. P. Blaha, I am trying to calculate the magnetic anisotropy energy (MAE) for the magnetic system Nd-metal. For this I tried couple of methods (energy theorem and force theorem) to calculate MAE.
Energy theorem: step-1: Performed GGA+U ; Step-2: executed initso_lapw for different directions 001, 100 etc ; Step-3: Didn't put RLO (relativistic local orbital in the .inso file) Step-4: Performed runsp_lapw -so -orb -dm -ec 0.000001 ; Step-5 Took the difference of energies E - E The above method give correct result in very few cases. Am I doing wrong somewhere? Force Theorem: Will you please explain the steps correctly because I am confused while doing the steps. I followed the below steps and this is not working for me. Step-1: Performed GGA+U (runsp_lapw -dm -orb -ec 0.000001); Step-2: initso_lapw (by taking below actions) ---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N Do you have a spinpolarized case (and want to run symmetso) ? (y/N) Y Do you want to use the new structure for SO calculations ? (y/N) N Step-3: x lapwso -up Step-4: x lapw2 -up Step-5: x lapw2 -dn Step-6: MAE = 001(sum of eigenvalues up & down) - 100(sum of eigenvalues up & down) This force method is also not working properly. Will you please correct me where I am doing wrong. I also followed the following links for my above steps: https://firstname.lastname@example.org/msg09408.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-September/013730.html Thank you, R. Chouhan
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