QE.NH3.d

Description:

An example of identifying a saddle point for a molecular reconfiguration, the inversion of the ammonia (NH_3) molecule. The starting configuration is an NH3 molecule in a box. The ARTn input file artn.in specifies the initial push on one atom, specifically the index 1, whereas the direction of the initial push is constrained to the z-axis:

push_mode = 'list'
push_ids = 1
add_const(3,1) = -1.0

Launch command:

You can run this example with the command:

./run_example.sh

Or as any QE calculation, by specifying the -partn flag:

mpirun -np N /QE_path/bin/pw.x -partn -in relax.NH3.in > relax.NH3.out

Expected results:

You should obtain similar results as the ones reported in directory reference.d, i.e., a barrier of 0.0165 Ry (0.22 eV).