Dear An,
Could you please tell some more details: How do you evaluate the
magnetic moment (total moment of the cell, per atom Ti atom, from
projected density of states, from L?wdin analysis, ..., is the system
ferromagnetic, anti-ferromagnetic, ...), a good reference to the earlier
literature, and possibly the full input, with atomic coordinates so that
we others could try to reproduce the problem, if needed.
Based on this partial input it is somewhat difficult to judge, as we
don't know which pseudo potentials/PAW dataset you are using etc.
Greetings from Zurich,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Thu, 3 Apr 2014, anyy zsj wrote:
> 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
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>
