Dear All,<br><br>i`m performing LDA+U calculations on a non magnetic state (NM).<br>This is my input file:<br><br>FeSe<br> &control<br>    calculation     =  'scf'<br>    restart_mode    =  'from_scratch'<br>
    prefix          =  'fese'<br>    tprnfor         =  .true.<br>    pseudo_dir      =  './'<br>    outdir          =  './'<br>    iprint          =   2<br>/<br> &system<br>    ibrav           =  0<br>
    celldm(1)       =  7.12294416914163<br>    nat             =  4<br>    ntyp            =  2<br>    ecutwfc         =  25.0<br>    ecutrho         =  300.0<br>    nbnd            =  50<br>    occupations     =  'smearing'<br>
    smearing        =  'methfessel-paxton'<br>    degauss         =  0.01<br>    lda_plus_u      =.true.<br>    Hubbard_U(1)    =  7.2<br>    Hubbard_alpha(1) = 1.d-8<br>/<br> &electrons<br>    conv_thr        =   1.0d-8<br>
    diagonalization =  'cg'<br>/<br>ATOMIC_SPECIES<br>[.....]<br>ATOMIC_POSITIONS { angstrom }<br>[....]<br>CELL_PARAMETERS<br>[....]<br>K_POINTS {automatic}<br>14 14 8 0 0 0<br><br><br>i`m wondering how in PW the MF approximation is enforced in NM case.<br>
Can you give me some details?<br><br>thank you.<br><br>Gianluca<br>