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