[Wien] MAE

[bothina hamad]

Dear Prof. Pavel Novak,
                      So you mean that to have the new structure  files
using symmetso for 001 and 100, and use the k list generated by one of them
in SO calculations for both 001 and 100. In this case one keeps the basis set 
fixed and just examine how the magnetization direction affects the
total energy by running one cycle: runsp_lapw -i 1 -so.

 
Regards
Bothina





Dear Bothina Hamad,

calculation of MAE in 3d metals is tricky and I recommend using the same 
set of k-points to calculate it. Run symmetso for a general direction 
(a,a,b) and you can then use the set klist both (001) and (110). If the 
MAE is small the 'force' theorem make the calculation easier (you converge 
calculation without s-o, then run lapwso, lapw2up/dn for two M directions 
and take the difference of eigenvalue sums). Nevertheless, always check 
the dependence on the number of k-points.

Regards Pavel






      
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