RUN_TYPE ENERGY with multiple configurations
Nuri Yazdani
nuri.a.... at gmail.com
Mon Sep 7 20:03:17 UTC 2015
Hello Everyone,
I am interested in generating pdos files for my system under particular
perturbations to the atomic coordinates. I have generated an xyz file in
which the coordinates configurations are printed sequentially, as in a .pos
file:
520
Pb x y z
S x y z
.
.
S x y z
520
Pb x y z
S x' y' z
.
.
S x y z
520
Pb x y z
S x'' y'' z
.
.
etc..
When I run with RUN_TYPE ENERGY, it only does the computation on the first
xyz configuration and then quits. Of course I can and have written a script
which then runs the energy calculation on the configurations separated into
individual files, but this seems inefficient.
Is there any way to perform the calculations on all configurations within
the .xyz file sequentially?
Cheers,
Nuri
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150907/d991df4a/attachment.htm>
More information about the CP2K-user
mailing list