[Pw_forum] tot_magnetization

[hanghui chen]

Dear QE developers,
      In the latest version (4.2), the 'tot_magnetization' becomes real (in
the earlier version, it is an integer). However, since both tot_charge and
tot_magnetization are now real number, then why in the code it requires:

         ! odd  tot_magnetization requires an odd  number of electrons
         ! even tot_magnetization requires an even number of electrons

      For alloys (using virtual crystal approximation), the number of
electrons depends on the percentage of mixing and is usually fractional. Why
do you set such a requirement? I am also confused that since both nelup and
neldw are real numbers, why do you define them by:

         nelup_loc = ( INT(nelec_) + tot_magnetization_ ) / 2
         neldw_loc = ( INT(nelec_) - tot_magnetization_ ) / 2

instead of the more native way:

         nelup_loc = ( nelec_ + tot_magnetization_ ) / 2
         neldw_loc = ( nelec_ - tot_magnetization_ ) / 2

Thank you very much.

Hanghui Chen
Department of Physics
Yale University
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