[CPMD-list] HELP: Explaination to manual 9.5.2

[Ari P Seitsonen]

Dear Mme/Mlle/M Liu,

   That sentence ONLY applies to calculations in the electronically excited 
state (employing TDDFT, that chapter is meant to be read only when using 
TDDFT). However, it is always preferable to perform an optimisation of the 
wave functions before a molecular dynamics run when running the 
Car-Parrinello MD, it is a common source of error to try start directly 
with the dynamics.

     Greetings from Strasbourg,

        apsi

PS Which version of the code are you using?

On Sun, 16 Dec 2007, liuzhim wrote:

> Hi, every body:
>   I have a question to the manual for CPMD, and hope somebody may give help.
>    I want to handle some finete temperature simulations via CPMD.  All 
> the examles were tried. Recently, when I read the manual carefully, the 
> sentence  "geometry optimizations and molecular dynamics simulations can 
> only be performed after an electronic spectra calculation" in section 
> 9.5.2 makes me much confused. Does it mean that I should calculate the 
> electronic spectra even though I just want to perform a dynamical 
> simulation  to investigate the mechanical or thermal properties for ions 
> while the electronic properties are neglected? If I do not do the 
> spectra work, what will occur to the results?
>                                                        Z. M. Liu from , Changchun, P.R.C
>                                                         Dec. 16, 2007
>                                                        liuzhim at mail.jl.cn
>                                                                 .
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>

-- 
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   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   IMPMC, CNRS & Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820