Hello,
I am running with this system card, a scf run, but the scf is not
converging till 140 steps, what can I do to finish the job ? Also for soc
calculations to converge is there any important parameter that I am missing
?
degauss = 0.01
ecutwfc = 170
ecutrho = 680
ibrav = 6
nat = 8
ntyp = 3
occupations = "smearing"
smearing = "mv"
noncolin = .true.
lspinorb = .true.
starting_magnetization(1) = 0.5
starting_magnetization(2) = -0.5
/
&ELECTRONS
conv_thr = 1.00000e-08
electron_maxstep = 600
/
ATOMIC_SPECIES
Ga1 69.723000d0 Ga_ONCV_PBE_FR-1.0.upf
Ga2 69.723000d0 Ga_ONCV_PBE_FR-1.0.upf
P 30.973800d0 P_ONCV_PBE_FR-1.1.upf
Ashley Cooper
Phd
Assam University Silchar
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