Slides

CPMD Input
• &SYSTEM … &END (required)
– Simula4on cell and plane wave parameters
• In CPMD all calcula4ons are inherently periodic:
For “gas phase” calcula4ons the cell has to be large enough to avoid significant
interac4ons between periodic neighbours.
in a.u. (1 bohr = 1 a 0
= 0.529 Å )
a b/a c/a cos cos cos
orthorhombic
acetone box + 7 Å
ABSOLUTE: a b c
cos a cos b cos g
cutoff for the plane wave in
rydberg (size of basis set)
1 Ry = 1/2 E h
= 13.6 eV
(binding energy of 1s electron in H atom