This keyword is used for computing the cohesive energy curve. The results are written to the cohesive.out output file.


This keyword is used as follows:

compute_cohesive <e1> <e2> <num_points>

Here, e1 is the smaller box-scaling factor, e2 is the larger box-scaling factor, and num_points is the number of points sampled uniformly from e1 to e2.


The command:

compute_cohesive 0.9 1.2 301

means that one wants to compute the cohesive energy curve from the box-scaling factor 0.9 to the box-scaling factor 1.2, with 301 points. The box-scaling points will be 0.9, 0.901, 0.902, …, 1.2.


This keyword must occur after the potential keyword.