mirror of https://gitlab.com/QEF/q-e.git
21 lines
793 B
Plaintext
21 lines
793 B
Plaintext
This directory contains few examples of calculating van der Waals coefficients for
|
|
closed-shell ions in Thomas-Fermi and von Weizsaecker approximation (experimental).
|
|
The outputs are in the directory reference.
|
|
|
|
ne.sla-noc.in |
|
|
ar.sla-noc.in | only Slater exchange
|
|
kr.sla-noc.in |
|
|
|
|
ne.sla-pz.in |
|
|
ar.sla-pz.in | Slater exchange and Perdew-Zunger correlation
|
|
kr.sla-pz.in |
|
|
|
|
ne.sla-gl.in | Slater exchange and Gunnarsson-Lundqvist correlation
|
|
ar.sla-gl.in | ( used in G.D. Mahan, J. Chem. Phys., 76, 493, 1982
|
|
kr.sla-gl.in | taken as reference )
|
|
|
|
The script test.job runs ld1.x on these examples (output in results dir.)
|
|
and compares the calculated C6 coefficients with those contained in reference
|
|
(see file compare.dat).
|
|
|