Dear SIESTA users,
Hello and good day!
I am trying to get the isosurface of a nanotube usind grid2cube tool and
LDOS.
The problem is that I am getting wrong values for my unit-cell vectors
like
75.58907511097422 0.000000000000000 0.000000000000000
0.000000000000000 56.69180633323067 0.000000000000000
0.000000000000000 0.000000000000000 37.24840648781031
while my unit-cell vectors are
40.0000000 0.00000000 0.00000000
0.00000000 30.0000000 0.00000000
0.00000000 0.00000000 19.71100000
I compiled the grid2cube.f with pgf95 (compilation with the gfortran gave
me some very wired result
5.331830853490903E-315 0.00000000000000 0.00000000000000
4.082735856457724E-173 5.329709582640484E-315 0.00000000000000
0.00000000000000 -9.856650941703802E+041 1.533163531276712E-312
and ended up with the following error
ERROR: this progam can only handle orthogonal cells
with vectors pointing in the X, Y and Z directions
Can anyone help me with this?
Regards
Javad
