I am trying to perform LSDA+U calculation for ferromagnetic system using
input
&system
ibrav = 0,
nat = 4,
ntyp = 3,
ecutwfc = 60,
occupations = 'smearing'
smearing ='marzari-vanderbilt',
degauss = 0.004,
starting_magnetization(1) = 0.5,
starting_magnetization(2) = 0.5,
noncolin = .TRUE.,
lspinorb = .TRUE.,
starting_spin_angle = .true.
Hubbard_U(1) = 1.2585,
Hubbard_U(2) = 1.2585,
Hubbard_J0(1) = 0,
Hubbard_J0(2) = 0,
/
&electrons
electron_maxstep = 1000
diagonalization='cg'
conv_thr = 1.0d-6
mixing_beta = 0.3
/
ATOMIC_SPECIES
La1 138.9055 La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF
La2 138.9055 La.rel-pz-spfn-kjpaw_psl.1.0.0.UPF
Cl 35.4527 Cl.rel-pz-n-kjpaw_psl.0.1.UPF
I am encountering error in band.out on using spin_component = 2,
Error in routine punch_bands (1):
incorrect spin_component
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With Regards
Tavneet Kaur
Research Scholar
Sant Longowal Institute of Engineering
and Technology
Longowal Punjab
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