Dear P. Blaha and WIEN2k users, I am new to WIEN2k and using 18.2 version of it. I am trying to apply force theorem to calculate MAE, by applying SOC in 100 and 001 directions for spinpolarized hexagonal system. I followed following steps for Force theorem -took scf converged file to new directory. -edited case.indm and case.indmc files with necessary changes in the same directory -initso_lapw (all atoms were applied SOC, used default values of EMAX default, RLO to all, used new structure after SO) -x lapw1 -up/-dn -x lapwso -up -x lapw2 -so -up/-dn First I tried to use low symmetry 1_P1 structure in which I was unable to proceed beyond "x lapw2 -so -up/-dn" with an error "LAPW2: semi-core band ranges too large." So, I have used the original structure for calculation (high symmetry structure-24 symmetry) In this case 001 direction works fine, but in 100 direction number of in-equivalent atoms increases and symmetry is reduced to 8. Would it effect my further calculations and the result for MAE? If I can resolve this problem can you please suggest me the best way to get rid of these problems? Thank you!!
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