[CPMD-list] Au pseudopotentials

[Wolfram Quester]

Hi alltogether!

While we are at the topic of pseudopotentials, I'd like to add a
question, too. I'm a newbie in the field, so I'm still trying and
experimenting with cpmd. At the moment I try to simulate Si-Clusters
using the PSP Si_MT_PBE.psp contained in pseudo_ext.tar.gz available at
www.cpmd.org. I was told that I should be able to read the LMAX=
parameter from that file. But I don't know how and I did not see a not
how the PSP was created. Could you please point me in the right
direction to search? I tried LMAX=D which seems to be the right thing
from my understanding, and I get more or less bond lengths, but bad
values for the VDE. If I use LMAX=P as a shot in the dark, the agrrement
with literature for VDE becomes better, but the bonding lengths are
worse.

The info-part of the PSP is
&INFO
    ============================================================
    |    Pseudopotential Report                                |
    ------------------------------------------------------------
    |  Atomic Symbol                   :   SI                  |
    |  Atomic Number                   :  14                   |
    |  Number of core states           :   3                   |
    |  Number of valence states        :   2                   |
    |  Exchange-Correlation Functional :                       |
    |     Slater exchange :  0.6667                            |
    |     LDA correlation : Ceperley-Alder                     |
    |     Exchange GC     : Perdew-Burke-Ernzerhof             |
    |     Correlation GC  : Perdew-Burke-Ernzerhof             |
    |  Electron Configuration :   N   L  Occupation            |
    |                             1   S    2.0000              |
    |                             2   S    2.0000              |
    |                             2   P    6.0000              |
    |                             3   S    2.0000              |
    |                             3   P    2.0000              |
    |  Full Potential Total Energy =     -289.201384           |
    |  Trouiller-Martins normconserving PP                     |
    |     n    l        rc       energy                        |
    |     3    S    1.9000     -0.39594                        |
    |     3    P    2.1000     -0.15055                        |
    |     3    D    2.1000     -0.15055                        |
    |  Number of Mesh Points :   664                           |
    |  Pseudoatom Total Energy =   -3.737242                   |
    ============================================================
&END


Thanks for your help,

Wolfi

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