Dear Giovanni
thanks for your help.
I will try it before I get you back.
Thanks once again
--- En date de?: Mar 18.1.11, Giovanni La Penna
a ?crit?:
De: Giovanni La Penna
Objet: Re: [Pw_forum] Mean Square Displacement (MSD) of atoms
?: "PWSCF Forum"
Date: Mardi 18 janvier 2
>
> How to remove the artificial
> translation when processing the coordinates?
>
>
If boxc[] = a,b,c
of an orthorhombic cell and the origin is in 0,0,0
a piece of the C code for storing the variables to be
correlated in a molecular liquid at time t is:
for(k=0;k<3;k++) {
boxcm[
one file to build the total MSD for all ions. Is this correct?
>
> Thank once again for your help
>
>
>
> Bertrand SITAMTZE YOUMBI, PhD
> Laboratory of Material Sciences
> University of Yaounde I-Cameroon
> *********
>
> --- E
Dear Giovanni
Thanks for your reply.
How to remove the artificial
translation when processing the coordinates?
Thanks once again.
--- En date de?: Mar 18.1.11, Giovanni La Penna a
?crit?:
De: Giovanni La Penna
Objet: Re: [Pw_forum] Mean Square Displacement (MSD) of atoms
?: "PWSCF
Just a warning when adapting a code for msqd calculation.
Maybe it is well known, but repetita iuvant.
The *.pos trajectory files can be processed directly
because the atoms are free to exit the cell. In the
case of animated xsf files (those produced by cppp and
visible for graphical manipulation
ZE YOUMBI, PhD
Laboratory of Material Sciences
University of Yaounde I-Cameroon
*
--- En date de?: Lun 17.1.11, Changru Ma a ?crit?:
De: Changru Ma
Objet: Re: [Pw_forum] Mean Square Displacement (MSD) of atoms
?: "PWSCF Forum"
Date: Lundi 17 janvier 2011,
Dear Bertrand,
Positions of each ions during the dynamics will be written in
$outdir/prefix.pos every iprint steps. They are sorted by specie, and converted
to real a.u. coordinates.
You have to write a code yourself to calculate the MSD. Understanding molecular
simulation: from algorithms to
Dear all,
I have performed ab-initio Molecular Dynamics within the CP code and I would
like to collect the MSD of each ions during the dynamics.
Please could somebody tell me how to proceed from QE output?
Thanks very much for your answers
Bertrand SITAMTZE YOU
