<div dir="ltr"><div>Input file:     <br></div><div><br></div><div>&SYSTEM<br> a                         =  1.14640e+01<br> c                         =  2.86600e+01<br> degauss                   =  1.00000e-02<br> ecutrho                   =  3.25000e+02<br> ecutwfc                   =  3.50000e+01<br> ibrav                     = 6<br> nat                       = 48<br> nspin                     = 2<br> ntyp                      = 1<br> occupations               = "smearing"<br> smearing                  = "gaussian"<br> starting_magnetization(1) =  6.00000e-01<br>/</div><div>K_POINTS {automatic}<br>  4  4  1  0  0  0<br><br>ATOMIC_SPECIES<br> Fe   55.84500   Fe.pbe-spn-kjpaw_psl.1.0.0.UPF<br><br><br></div><div>Output:<br></div><div>     total cpu time spent up to now is    76752.7 secs<br><br>     total energy              =  -15731.62673503 Ry<br>     Harris-Foulkes estimate   =  -15860.70877350 Ry<br>     estimated scf accuracy    <    1086.88977302 Ry<br><br>     total magnetization       =    -0.00 Bohr mag/cell<br>     absolute magnetization    =     0.00 Bohr mag/cell<br><br>     iteration #300     ecut=    35.00 Ry     beta= 0.70<br>     Davidson diagonalization with overlap<br>     ethr =  9.73E-03,  avg # of iterations =  5.0</div><div><br></div><div>     total magnetization       =    -0.00 Bohr mag/cell</div>     absolute magnetization    =     0.00 Bohr mag/cell<br><br>     iteration #300     ecut=    35.00 Ry     beta= 0.70<br>     Davidson diagonalization with overlap<br>     ethr =  9.73E-03,  avg # of iterations =  5.0<br><br>     Magnetic moment per site:<br>     atom:    1    charge:   13.8931    magn:   -0.0000    constr:    0.0000<br>     atom:    2    charge:   14.0752    magn:    0.0000    constr:    0.0000<br>     atom:    3    charge:   14.2483    magn:   -0.0000    constr:    0.0000</div>