[QE-users] Running scf alfa-Fe does not converge

[Ola Starkolis]

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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