[CPMD-list] Initial velocities

[Juerg Hutter]

Dear Carina

it seems that the manual is wrong about the format
of the VELOCITIES keyword.

Correct is

VELOCITIES
NVEL  a b c ... z
vx vy vz
vx vy vz
....
vx vy vz
END VELOCITIES

where a, b, c, etc are the numbers of the atoms for which
the velocities are read. This is the total number.
Your example should possibly look like

VELOCITIES
 2  1  11
 0.00010069488574       -0.00105659282185        0.0000172369
 -0.00052673503042       -0.00018396347289        0.0009625564
END VELOCITIES

regards

Juerg


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Fri, 29 Nov 2002, Carina Bäcktorp wrote:

> Dear all,
>
> I am trying to use the keyword: VELOCITIES ... END VELOCITIES
> in a MD simulation.
>
> I get the following error message:
>
> *****************************************************
> VELOCITINP: ERROR WHILE READING ON UNIT            5
>
>
>  PROGRAM STOPS IN SUBROUTINE VELOCITINP|
>
> ****************************************************
>
>
> What do I do wrong?
> My input looks like:
>
> **********************************************
> &CPMD
>   MOLECULAR DYNAMICS
>   RESTART WAVEFUNCTION COORDINATES LATEST
>   TEMPERATURE
>   273.0
>   MAXSTEP
>   2800
>   TIMESTEP
>   3.0
>   EMASS
>   550.0
>   TRAJECTORY SAMPLE
>   10
>
>
> &END
>
> &SYSTEM
>   ANGSTROM
>   SYMMETRY
>   0
>   CELL
>   9.8652  1.0  1.0  0  0  0
>   CUTOFF
>   70.0
> &END
> &ATOMS
> ISOTOPE
> 1.0
> 16.0
>
> *H_MT_PBE   KLEINMAN-BYLANDER
>    LMAX=S
>    10
>    -0.699     2.995     7.668
>    -2.111     3.813     7.644
>    -0.706    -1.522     7.768
>    -2.119    -0.704     7.743
>     0.125     1.587     9.292
>     -0.341     0.741     7.976
>      3.211     0.73      7.736
>     1.799     1.549     7.711
>     1.059     1.634     11.397
>    -0.354     2.452     11.372
>
>
> *O_MT_PBE  KLEINMAN-BYLANDER
>    LMAX=P
>     5
>    -1.167     3.806     7.314
>    -1.174    -0.713     7.414
>     0.129     1.565     8.292
>     2.743     1.541     7.382
>     0.118     1.628     11.059
>
> VELOCITIES
>
> 2
> 1 1 0.00010069488574       -0.00105659282185        0.0000172369
> 2 1 -0.00052673503042       -0.00018396347289        0.0009625564
>
> END VELOCITIES
>
> &END
>
> &DFT
>   NEWCODE
>   FUNCTIONAL PBE
> &END
>
> *****************************************************
>
> Can anyone help me out?
>
> best regards
> Carina
>
>
>
>
> --
> Carina Bäcktorp, Ph. D.
> Göteborg University
> Department of Chemistry
> Physical Chemistry
> Kemiv. 10
> SE 412 96 Göteborg
> Sweden
>
> Phone  + 46 31 7722817
>
>
>
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