Dear all,
I want to use the Macroave package for nonorhorhombic unit cells. As you
may know the version distributed with siesta only supports orthorhombic
cells. Does anyone know how should I adapt the code for nonorthorhombic
cells? Has anyone done this before?
Bests,
Mohammad,
The first steps to try are:
1) Use your 0.8 V output as starting point for your 1.2 V calculation
2) Lower your mixing parameters
If none of those help, try a smaller step, say going from 0.8 V to 1.0 V,
and then from 1.0 V to 1.2 V
2018-05-21 8:56 GMT-03:00 Bibhas Manna :
> Dear Siesta users,
There is nothing but trial and error for high bias calculations (and in
particular any transiesta calculation).
It isn't given that it will converge at all bias'.
Play with convergence parameters as usual.
2018-05-21 13:56 GMT+02:00 Bibhas Manna :
> Dear Siesta users,
>
> I am using transiesta c
I tried increasing k-points to 4,6, and 8, but the results is similar,
monoclinic structure changed to orthorhombic one. I will try to look
into pseudopotential for oxygen.
Thanks,
Tao
On 2018-05-17 10:23, T. Liu wrote:
Dear all,
I made a test on CuO (monoclinic beta = 99 expt.), it accompli
Dear all,
I have done all my heavy and time-consuming SIESTA calculations using big
hexagonal supercells and now I want to calculate the workfunctions of my
systems using SIESTA. My systems consist of the adsorption of different
molecules on graphene surface.
Reading the MACROAVE documentation, I
2018-05-21 2:25 GMT+02:00 Zara Nosh :
> Dear Nick,
>
> Thank you very much for your response.
>
> So how should we study the transport properties of the pristine system
> under bias?
>
It is an unphysical system if you are studying a pristine system with
applied bias. For exactly the reason you se
