[Pw_forum] spin-polarized results error

[Gabriele Sclauzero]

Most probably your smearing parameter is too large or you need to break symmetry somehow. What you can do is to perform two calculations with occupations="from_input" and fix the occupations corresponding to a magnetic solution and a non-magnetic solution. Then compare the total energies.

HTH


GS

Il giorno 13/gen/2011, alle ore 04.37, Fen Hong ha scritto:

> Dear all,
> I was trying to calculate Au atom with spin-polarized by norm-conserving scalar relativistic pseudopotential.
> The Au configuration is 5d106s1.
> I thought it would give the result 1, while what I got is "   
>      total magnetization       =     0.00 Bohr mag/cell
>      absolute magnetization    =     0.00 Bohr mag/cell
> "  Could anyone give me some tips about this or I misunderstand something. Thank you very much.
> the Input 
> &CONTROL
>   calculation    = "relax",
>   prefix         = "Au-30"
>   nstep          = 500,
>   pseudo_dir   = "/home/Au",
>   outdir       = "/scr/",
> /
> &SYSTEM
>   ibrav                  = 4,
>   celldm(1)              = 33.123112,
>   celldm(3)              = 1.42628937,
>   nat                    = 1,
>   ntyp                   = 1,
>   ecutwfc                = 30.0D0,
>   nspin                  = 2,
>   starting_magnetization(1) = 0.2,
>   occupations      = "smearing",
>   degauss          = 0.05,
> /
> &ELECTRONS
>   conv_thr    = 1.0D-8,
>   mixing_beta = 0.3D0,
>   electron_maxstep = 400,
> /
> &IONS
>   ds                = 1.D-8,
> /
> ATOMIC_SPECIES
> Au 196.96655    Au-wc.UPF
> ATOMIC_POSITIONS { angstrom }
> Au          3.755923000      7.951333000      7.475759000
> K_POINTS {gamma}
> 
> Best wishes,
> Gao Min
> Japan
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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