i cant use kptopt negative value
Posted: Thu Feb 28, 2013 6:19 pm
i am calculating ZnO bandgap but i cant change k-point , abinit calculate default k-point when optdriver 3 ( calculating screening )
i want to bandgap correction for GAMA point 0.0 0.0 0.0 but there is no such a point in mesh calculating by optdriver 3
when i used to kptopt negative value in optdriver 3 or calculation screening . abinit give error , dont allow
i must equal nkpt in kss file to in screening calculating
how to change nkpt in screening calculation or optdriver 3
i want to bandgap correction for GAMA point 0.0 0.0 0.0 but there is no such a point in mesh calculating by optdriver 3
when i used to kptopt negative value in optdriver 3 or calculation screening . abinit give error , dont allow
i must equal nkpt in kss file to in screening calculating
how to change nkpt in screening calculation or optdriver 3