[CPMD-list] question about cpmd-run

[Ari P Seitsonen]

Dear Sanjeev Narooka,

  A-1: It is not necessary to perform a classical MD run first, however it
    SIGNIFICANTLY reduced the computer time required to equilibrate the
    system. However there are cases, for example if there are no classical
    potentials available for your system, where one simply _has_ to
    equilibrate the system with CPMD

    Once you have an equilibrated CPMD configuration you can use it to
    start new CPMD trajectories (e.g. change of temperature)

  A-2: Please check the keyword VELOCITIES ... END VELOCITIES (section
    &ATOMS) in the manual. However there _was_ once a bug, I don't
    remember whether it was corrected up to now - I'm pretty sure. Another
    trick would be to use the option 'GEOFILE', however that requires a
    bit logic

    Please notice that the velocities are given in atomic units; a
    conversion factor is given in the manual

  A-3: The script has apprarently been designed for water only. But
    basically you 1) either use the keyword 'ANGSTROM' (I presume the
    output from your classical simulation is in Ångströms) or you divide
    the atomic coordinates by 0.52917724 and 2) you specify the pseudo
    potentials are other data required for the species. Do you know the
    format of the xyz file? And the input format for CPMD?

    Greetings from Zurich,

       apsi

PS Next time please try to write ASCII mails, unless there is really a
  need to use HTML/PDF

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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
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On Thu, 14 Oct 2004, sanjeev narooka wrote:

>   
please find the attached pdf file