[QE-users] Convergence NOT achieved after 500 iterations: stopping!
Ola Starkolis
qmpotential at gmail.com
Tue Nov 9 07:12:24 CET 2021
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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