[CPMD-list] (no subject)

[Axel Kohlmeyer]

>>> "RB" == Rad Balu <radbalu at comcast.net> writes:


RB> Dear All,

RB> I am wondering whether it is possible to invoke cpmd programmatically to 
RB> perform a sequence of single point energy calculations. My intent is to 
RB> perform such calculations to calculcate intensities and anharmonic 
RB> frequencies. I would like to have any suggestions on how to go about it 
RB> if it is feasible at all.

dear rad, 

i see two ways how you can do this:

a) you modify the sourcecode of CPMD and write a 'driver'
   routine to repeatedly call the subroutine wfopts and
   then just modify any parameters you see fit (within the 
   constraints of what can be changed without initializing
   everything from scratch).

b) you write a script/program to generate a series of input
   files and then run them one after another (or in parallel,
   if you have the resources).
   if you just move some coordinates around a little bit, you 
   can also just modify the GEOMETRY file between runs and do a
   RESTART WAVEFUNCTION COORDINATES GEOFILE LATEST with the _same_
   input file. this way you can re-use the wavefunction of the 
   previous runs and may be able to save some time.

if you get something that works, please consider contributing
it back to the cpmd distribution, so others can benefit as well.


regards,
        axel.

RB> Thanks in advance
RB> Rad


--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.