[QE-users] Convergence NOT achieved after 500 iterations: stopping!

[Ola Starkolis]

Thank you so much for your previous help!
Unfortunately, I can not understand why my calculations are
not converged after 500 iterations. I would appreciate any suggestions.

Here is the input file:
&SYSTEM
 a                         =  1.71960e+01
 c                         =  2.86600e+00
 degauss                   =  1.00000e-02
 ecutrho                   =  2.25000e+02
 ecutwfc                   =  2.50000e+01
 ibrav                     = 6
 nat                       = 72
 nspin                     = 2
 ntyp                      = 1
 occupations               = "smearing"
 smearing                  = "gaussian"
 starting_magnetization(1) =  2.00000e-01
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
    electron_maxstep = 500
/

K_POINTS {automatic}
  1  1  4  0  0  0

ATOMIC_SPECIES
 Fe   55.84500   Fe.pbe-nd-rrkjus.UPF

Here is the output file:

 total cpu time spent up to now is    25320.4 secs

     total energy              =   -4014.43273438 Ry
     Harris-Foulkes estimate   =   -4019.03976660 Ry
     estimated scf accuracy    <     107.80953677 Ry

     total magnetization       =   116.00 Bohr mag/cell
     absolute magnetization    =   126.27 Bohr mag/cell

     End of self-consistent calculation

     convergence NOT achieved after 500 iterations: stopping
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