[ase-users] a qusetion about get_forces

[Michael Joseph Waters]

Hi,


The simplest thing to do is to read the OUTCAR file like this:


from ase import io

atoms = io.read("OUTCAR")

forces = atoms.get_forces()

print(forces)


Best,

-Mike

________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of 刘钢 via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Sunday, May 26, 2019 5:49:51 AM
To: ase-users at listserv.fysik.dtu.dk
Subject: [ase-users] a qusetion about get_forces

Dear all,

Hi, I am a newer. I generate a structure,  and run a static SC calculation with VASP. Then can I use  get_forces to obtain the interatomic forces?

Best regards,
Gang Liu





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