finite E field paw and ionmov
Posted: Tue Jul 15, 2014 12:01 pm
Hi all,
I am trying to perform relaxation under finite E field using paw. I got this error message:
For berryopt == 4,6,7,14,16,17 with PAW, optforces must be zero (force not yet coded)
Action: change optforces to 0 in input file
however optforces=0 and ionmov=2 are incompatible. Should i conclude that relaxation under finite E field is not yet implemented within paw method?
Many thanks in advance
Hania Djani
I am trying to perform relaxation under finite E field using paw. I got this error message:
For berryopt == 4,6,7,14,16,17 with PAW, optforces must be zero (force not yet coded)
Action: change optforces to 0 in input file
however optforces=0 and ionmov=2 are incompatible. Should i conclude that relaxation under finite E field is not yet implemented within paw method?
Many thanks in advance
Hania Djani