Should ?LCALCPOL? be used after scf?
Posted: Mon Dec 05, 2011 6:23 pm
Dear friends:
I read the instruction at here:http://cms.mpi.univie.ac.at/wiki/index.php/LCALCPOL
There is no scf calculation in the example of NaF.
However, there must be a scf calculation before "LBERRY=.TRUE." is used, because "LBERRY=.TRUE." automatically sets "ICHARG = 11".
Should ?LCALCPOL=.TRUE.? be used after a scf calculation?
Thanks in advance :)
I read the instruction at here:http://cms.mpi.univie.ac.at/wiki/index.php/LCALCPOL
There is no scf calculation in the example of NaF.
However, there must be a scf calculation before "LBERRY=.TRUE." is used, because "LBERRY=.TRUE." automatically sets "ICHARG = 11".
Should ?LCALCPOL=.TRUE.? be used after a scf calculation?
Thanks in advance :)