[Pw_forum] Incorrect magnetic moment from PWSCF

[Ari P Seitsonen]

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 Löwdin 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 für Chemie der Universität Zürich, CH-8057 Zürich
   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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>