The ABINIT Users Mailing List ( CLOSED )

[Manuel Cotelo <mcotelo@gmail.com>]

Thanks for your comments.

********************************************************************
Manuel Cotelo Ferreiro

Universidad Politécnica de Madrid
ETSII - Instituto de Fusión Nuclear
calle José Gutiérrez Abascal 2
28006 MADRID
ESPAÑA

tlf : +34 91 336 31 08
fax : +34 91 336 30 02
********************************************************************

2009/7/17 Anglade Pierre-Matthieu <anglade@gmail.com>:
> Hi,
>
> In case you suspect the raise of kinetic energy is due to integration
> errors, a  solution would be to use a higher order symplectic
> algorithm. At the usual time step used in MD, an algorithm like the
> Blanes&Moan srkna14  [1] usually outperform verlet in total energy
> conservation by 4 to 6 order of magnitude. Moreover it is pretty much
> straight forward to implement...
>
> regards,
>
> PMA
>
>
> [1] Journal of Computational and Applied Mathematics
> Volume 142 ,  Issue 2  (May 2002)
>
>
> On Fri, Jul 17, 2009 at 11:04 AM, marco mancini<man74cio@gmail.com> wrote:
>> Hi Manuel,
>> to perform plasma simulations I used ionmov=12 which conserve kinetic
>> energy.
>> bye
>> Marco
>>
>>
>>
>> Marco Mancini
>> ______________________________
>> CEA-DAM Ile de France
>> Bruyerès-le-Chatel
>> 91297 Arpajon CEDEX
>> ______________________________
>> Tel:  +33(0)6.62.03.47.93
>>        +33(0)1.69.26.45.56
>> ______________________________
>> Email:  man74cio@gmail.com
>> ______________________________
>> http://man74cio.kelio.org
>>
>>
>> 2009/7/17 <mcotelo@gmail.com>
>>>
>>> Hi abiniters:
>>>
>>> I'm trying to use ABINIT to perfom some simulations for dense plasmas. I
>>> take
>>> the idea from these articles:
>>>
>>> Very-high-temperature molecular dynamics
>>> F. Lambert, J. Clerouin, G. Zerah
>>> Physical Review E 73, 1 (2006)
>>>
>>> First Principles Molecular Dynamics of Dense Plasmas
>>> M.P. Surh and TW Barbee and LH Yang
>>> Physical Review Letters 86, 5958--5961 (2001)
>>>
>>> Ab Initio Determination of Thermal Conductivity of Dense Hydrogen Plasmas
>>> V. Recoules and F. Lambert and A. Decoster and B. Canaud and J.
>>> Cl{\'e}rouin
>>> Physical Review Letters (2009)
>>>
>>> I'm using options ionmov=6 and ionmov=8 to run MD simulations with time
>>> steps
>>> of about 2.5 fs but the results are not good. After a few time steps, the
>>> kinetic energy suddenly rises orders of magnitude and the energy is not
>>> conserved..
>>>
>>> Can anybody give me some advice? Do I have to use some special options or
>>> take
>>> care about some parameters?
>>>
>>> I found few information about MD simulations for plasmas. Could you tell
>>> me
>>> where I can found more information? Could you recommend me some papers?
>>>
>>> ********************************************************************
>>> Manuel Cotelo Ferreiro
>>>
>>> Universidad Politécnica de Madrid
>>> ETSII - Instituto de Fusión Nuclear
>>> calle José Gutiérrez Abascal 2
>>> 28006 MADRID
>>> ESPAÑA
>>>
>>> tlf : +34 91 336 31 08
>>> fax : +34 91 336 30 02
>>> ********************************************************************
>>>
>>
>>
>
>
>
> --
> Pierre-Matthieu Anglade
>
>