compute_cohesive

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

Syntax

This keyword is used as follows:

compute_cohesive <e1> <e2> <direction>

Here, e1 is the smaller box-scaling factor, e2 is the larger box-scaling factor, and direction specifies the direction of the scaling, which can take values from 0 to 6, corresponding to the x, y, z, xy, yz, zx, and xyz directions, respectively.

Examples

The command:

compute_cohesive 0.9 1.2 0

means that one wants to compute the cohesive energy curve in the x-direction from the box-scaling factor 0.9 to the box-scaling factor 1.2, with (e2 - e1)*1000 +1 points. The box-scaling points will be 0.9, 0.901, 0.902, …, 1.2.

Caveats

This keyword must occur after the potential keyword.