[Pw_forum] The total magnetization of Au atom is 0? what's wrong?

[Giuseppe Mattioli]

Dear Fen Hong

You have already asked the same question, do you?

So I can try to answer again...

First of all, do not forget to type your affiliation when posting in this 
forum, please.

Open shell calculations (even single atom calculations), can be quite tricky 
in a DFT framework, due to correlation errors (aka self-interaction errors).

Have a look at yourespresso/examples/example11 to improve your calculations

You may like to read Cohen A. J. et al. Science vol. 321 pag. 792 (2008). The 
authors expain very clearly some DFT failures due to correlation errors.

HTH

Yours

Giuseppe Mattioli

On Wednesday 19 January 2011 04:20:35 Fen Hong wrote:
> Dear all,
> I am going to calculate the total magnetization  of Au atom by
> norm-conserving pseudopotential.
> The total magnetization I got is 0 not 1 (I supposed).
> What/s the reason, the pseudopotential or the input?
> I paste the pseudopotential's input and calculation's input here. I will be
> very appreciate if anyone can give me some tips.Thank you very much.
> &CONTROL
>   calculation    = "relax",
>   prefix         = "Au-60"
>   nstep          = 500,
>   pseudo_dir   =
>   outdir       =
> /
> &SYSTEM
>   ibrav                  = 4,
>   celldm(1)              = 33.123112,
>   celldm(3)              = 1.42628937, !a=25Ang
>   nat                    = 1,
>   ntyp                   = 1,
>   ecutwfc                = 60.0D0,
>   nspin                  = 2,
>   starting_magnetization(1) = 0.5,
>   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}
>
> The pseusopotential input.
>  &input
>     atom='Au',
>     config='[Xe] 4f14 5d10 6s1 6p0',
>     iswitch=3,
>     dft='wc'
>     rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
>  /
>  &inputp
>    lloc=0,
>    pseudotype=2,
>    zval = 11,
>    file_pseudopw='Au-wc.UPF',
>    tm = .true.
>  /
> 3
> 6P  2  1  0.00  -0.10 3.30  3.30
> 5D  3  2 10.00  0.00  1.90  1.90
> 6S  1  0  1.00  0.00  2.40  2.40



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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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