[CPMD-list] MOVIE file
Veronique Van Speybroeck
Veronique.VanSpeybroeck at rug.ac.be
Thu Sep 19 10:17:09 CEST 2002
Hi,
I have a problem generating a MOVIE file.
I use the following input
&CPMD
RESTART LATEST WAVEFUNCTION
MOLECULAR DYNAMICS
QUENCH IONS ELECTRONS
TIMESTEP
5
MAXSTEP
5000
NOSE IONS
300 2000
PRINT
10
ISOLATED MOLECULE
STRUCTURE BONDS ANGLES
MOVIE
&END
With the previous version of the CPMD code, such inputfile generated a
MOVIE file. Now I only get the coordinates of the first step :
-0.0539 -0.0971 -0.0339 7 0
0.1197 -0.0722 0.9662 1 0
0.8501 0.0077 -0.4856 1 0
-0.5846 0.7402 -0.2543 1 0
What is wrong
Thanks
Veronique
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Dr. ir. Van Speybroeck Veronique
Laboratorium voor Theoretische Fysica
Universiteit Gent
Proeftuinstraat 86
9000 Gent
Tel +32-9-264.65.58 GSM : +32/474/259767
Fax +32-9-264.65.60
email : veronique.vanspeybroeck at rug.ac.be
http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
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