[Pw_forum] Incorrect magnetic moment from PWSCF
zsjanyy at gmail.com
Thu Apr 3 07:58:45 CEST 2014
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:
calculation = 'scf'
pseudo_dir = './'
outdir = './'
ibrav = 4
a = 4.20
c = 20.2
nat = 3
ntyp = 2
ecutwfc = 50.0
occupations = 'smearing'
smearing = 'm-p'
degauss = 0.0000001
electron_maxstep = 5000
mixing_mode = 'plain'
mixing_beta = 0.7
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