RUN_TYPE ENERGY with multiple configurations

Nuri Yazdani nuri.a.... at gmail.com
Mon Sep 7 22:03:17 CEST 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
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