[Pw_forum] Calculation of band diagram of cobalt ferrite

[Yi-Kai Huang]

Dear all,

I tried to calculate band diagram of cobalt ferrite (antiferromagnetic
material) by using example05.
However, the band diagram I get is blank. In my scf.out file, there
are lines showing that
" CG style diagonalization c_bands:  1 eigenvalues not converged"
I am not sure is it related to my blank band diagram.

Below is my input file. (I did not change anything other than material
description)

&system
    ibrav=  2, celldm(1) =15.87, nat=  14, ntyp= 3,
    ecutwfc = 55
    ecutrho = 450
    nspin = 2
    starting_magnetization(1) = 0.7
    starting_magnetization(2) = -0.6
    nbnd = 32
    occupations = 'smearing'
    degauss = 0.008
    smearing = 'cold'
    lda_plus_u = .true.,
    Hubbard_U(1) = 4.0,
    Hubbard_U(2) = 4.5,
 /
 &electrons
    diagonalization = 'cg'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8

Thanks for the help!

Kenny