• timrov's avatar
    Bugfix in PHonon when a constrained magnetization is used for insulators · e8e9e09e
    timrov authored
    (i.e. nspin = 2 and tot_magnetization /= 0). Short explanation follows.
    The weight of k+q points is set to zero, therefore the weights wg_up and wg_dw 
    (which are computed through the routine iweights) for k+q points are also zero. 
    As a consequence, nbnd_occ for k+q points (which were computed based on the 
    conditions wg_up>0 or wg_dw>0) are also zero, which in turn leads to wrong results. 
    Since we are referring to magnetic insulators, it is more straightforward 
    to set nbnd_occ equal to nelup for spin up and to neldw for spin down.
    git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13915 c92efa57-630b-4861-b058-cf58834340f0
setup_nbnd_occ.f90 3.09 KB