Dear Dr. Lorenzo Paulatto,
thank you very much for your
clarification. I understand now that nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 =
4, nqx2 =4, nqx3 = 1 (or 6x6x1 or 12x12x1) should not cause any problem as
my nk is 12x12x1.
But the program stopped after the com
Dear all,
I'm trying to do a hybrid calculation of a monolayer of
graphene-like material for the sake of calculating band gap. The following
are the details (important part of the code is geven below):
&system
ibrav = 4,
celldm(1) = 7.5284, celldm(3) = 5.020259255 ,
nat = 1
On 04/12/2014 10:48 AM, Rajdeep Banerjee wrote:
> from exx_grid_init : error # 2
> k + q is not an S*k
> (ii) so I tried changing nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4,
> nqx2 =4, nqx3 = 1 in which case the error went away but the program
> stopped after the completion of s
