Hi everyone,
My question is, how to get the energy for a structure?
I mean, when I get
lat.in cluster.out eci.out str.out,
how to get the energy?
Thanks a lot.
Hi everyone,
My question is, how to get the energy for a structure?
I mean, when I get
lat.in cluster.out eci.out str.out,
how to get the energy?
Thanks a lot.
We can use:
corrdump -c -s=predicstr.out -eci=eci.out
to get energy.