Hi all:
i plan to try to optimze the geometry of the Ni-GNRs(finit wider)-Ni device,
i have read the Ni-graphene interface manual, but i know the GNRs is different from graphene,
if i want to construct such a device, in order to screen the interaction of the mirror of neighbor GNRs, so the electrode size in the x-y plane should huge, as least 10 angstrom x direction, and in y direction should 10 angstrom+the length of GNRs, so the vacuum space for the GNRs is enough.
but in summary, the total number of atoms in the device is thousands including the atoms in both electrode and in the central region,
therefore, i am wondering such big device, is there any menthod to reduce the computational quantities? because now, my computation is stopped at The step:
| |
| Left Electrode Calculation [Started Wed May 14 16:06:47 2014] |
| |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Checkpoint Handler |
| Filename : /tmp/checkpoint75331660.nc |
| Interval : 0.5 h |
+------------------------------------------------------------------------------+
|--------------------------------------------------|
Calculating Eigenvalues :
anyone has simulate such system?
i need your help