Dear PWSCF users and developers.
I'm now using PWSCF in order to calculate the electric state of the
magnetic insulator. The material is ferri magnetic compounds and
has 64 atom in the unit cell.
We set LDA+U calculation. The results are not converged.
I have also experience that the convergence is not achieved
in anti-ferromagnetic materials with impurity.
How we should treat such a difficult convergence materials, and
in general what parameters should we corrected ?
A parts of my input is as follow.
&system
ibrav=4
celldm(1)=20.0
celldm(3)=3.93844842285
nat=64
ntyp=4
nbnd=320
ecutwfc =50.0
ecutrho = 500.0
nspin = 2
starting_magnetization(1) = 0.0
starting_magnetization(2) = 3.0
starting_magnetization(3) = -3.0
starting_magnetization(4) = 0.0
degauss=0.01
lda_plus_u = .TRUE.
occupations='smearing'
smearing='gauss'
degauss=0.05
Hubbard_U(2) = 5.0
Hubbard_U(3) = 5.0
/
&electrons
conv_thr = 1e-7,
mixing_mode = 'plain'
mixing_beta=0.1,
/
Sincerely,
Yukihiro Okuno.
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