60 PERIODIC-BOUNDARY CONDITIONS

Periodic-boundary conditions are indicated by use of the PBC command. It can take the following options and directive

To define parallelpiped lattice vectors, something like the following would be used

{PBC,LATT\_TYPE='PARAP'
VEC,1.0,0.0,0.0
VEC,0.0,1.5,1.5
VEC,0.0,0.0,1.5
}

molpro@molpro.net 2018-10-21