problem with tolwfr
Posted: Sun Dec 14, 2014 3:39 pm
Hello
i trying to do the test telast_2.in to calculat
#Response function calculation for:
# * rigid-atom elastic tensor
# * rigid-atom piezoelectric tensor
# * interatomic force constants at gamma
# * Born effective charges
but i'm having a convergence problem with tolwfr2 = 1.0d-20 it only get to 1.0d-15
i trying to do the test telast_2.in to calculat
#Response function calculation for:
# * rigid-atom elastic tensor
# * rigid-atom piezoelectric tensor
# * interatomic force constants at gamma
# * Born effective charges
but i'm having a convergence problem with tolwfr2 = 1.0d-20 it only get to 1.0d-15