[Pw_forum] Magnetic moment

[anyy zsj]

Hello everyone:
        Recently I calculated the magnetic moment of a system which has a
hexagonal lattice. However, the results obtained from PWSCF
calculations are always bigger than that from literatures (about 2
times bigger). I tried many parameters such starting_magnetism and
tot_magnetism but still cannot get the correct results. Please give me
some advice about this. Thank you!
        Below is my input file with norm-conserved pseudopotentials:

&control
    calculation = 'scf'
    restart_mode='from_scratch'
    prefix='Ti2C'
    pseudo_dir = './'
    outdir = './'
/
&system
    ibrav = 4
    a = 4.20
c = 20.2
nat = 3
    ntyp = 2
    ecutwfc = 50.0
   occupations = 'smearing'
    smearing = 'm-p'
    degauss = 0.0000001
   nspin=2,
    starting_magnetization(1)= 0.2
/
&electrons
    electron_maxstep = 5000
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
/


An
Postdoc
Peking University