[CPMD-list] Au pseudopotentials

[Axel Kohlmeyer]

On Tue, 30 Nov 2004, Stefano Piana wrote:

stefano,

SP> Does anybody has MT and/or Vanderbilt pseudopotentials for Au with the 
SP> PBE xc functional?

there is a gold PW91 pseudopotential in the vanderbilt library,
which could be easily adapted to PBE (in fact i already have),
but it is not compatible with CPMD. see
http://www.cpmd.org/pipermail/cpmd-list/2004-November/003803.html

SP> I am trying to generate them with the program of Giannozzi and the 
SP> parameters of Gronbeck et al JACS (2000) 122:3839-3842 but the pseudos 
SP> that I generate behave a bit weird.

in my experience, troullier-martins pseudopotentials do not always
work so well for transition metals. you may want to try the attached 
goedecker-hartwigsen pseudopotential from mauro boero's pseudopotential 
collection (done by roger rousseau, AFAIK) instead.

regards,
	axel.

SP> Thanks,
SP> 
SP> Stefano
SP> 
SP> _______________________________________________
SP> CPMD-list mailing list
SP> CPMD-list at cpmd.org
SP> http://cpmd.org/mailman/listinfo/cpmd-list
SP> 
SP> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
-------------- next part --------------
 &ATOM
  Z  =     79.00000000000000     
  ZV =     11.00000000000000     
  XC = 1134   0.6666666667
  TYPE = NORMCONSERVING GOEDECKER
 &END
 &INFO
    ============================================================
    |    Pseudopotential Report                                |
    ------------------------------------------------------------
    |  Atomic Symbol                   :   AU                  |
    |  Atomic Number                   :  79                   |
    |  Number of core states           :  12                   |
    |  Number of valence states        :   2                   |
    |  Goedecker/Hartwigsen Nromconserving PP                  |
    ============================================================
 &END
 &POTENTIAL
     GOEDECKER
            3                                   LMAX
      0.590000000                                 RC
   1    11.936040520   #C  C1
      0.521179753  2   2.538613586  -1.046136643   2.701113196 H(s) 11 12 22           
      0.630613064  2   0.394852696  -0.869592128   2.057830563 H(p) 11 12 22           
      0.440706431  2  -4.719069664   0.727770812  -1.650429070 H(d) 11 12 22           
 &END