next up previous
Next: External potential Up: Setting plane wave code Previous: Linear mixing

Options for improved stress

The stress generally converges slower than the total energy, because the stress is normally evaluated assuming constant number of plane waves, which is a bad approximation.

The code has two options to improve that. The first trick is due to Michel Cote and goes as follows. After the selfconsistent calculation has been performed at normal cutoff, a second calculation with higher cutoff is done, but WITHOUT allowing the charge density to relax. This turns out to be still a very good approximation, but the second calculation is somewhat expensive. The cutoff energy (in Rydberg) for the second run is set with the keyword

polished_energy_cutoff.

Example:

polished_energy_cutoff 50

Default: switched off

The second trick is to modify the kinetic energy according to Bernasconi et al. You can set the height A, position tex2html_wrap_inline718 , and width tex2html_wrap_inline720 (all in Rydberg) of the step function that gets added:

displaymath714

with the keyword modify_kinetic_energy A tex2html_wrap_inline718 tex2html_wrap_inline720 .

Example:

modify_kinetic_energy 20.0 10.0 1.0.

If you just do

modify_kinetic_energy on

a reasonable setting is assumed: tex2html_wrap_inline728 , tex2html_wrap_inline730 , tex2html_wrap_inline732 .

Default: modify_kinetic_energy off



Andrew Canning
Wed May 13 15:17:45 PDT 1998