from the input description that you can find at
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
i would say bc1 is probably what you want.
stefano
esm_bc CHARACTER
Default: 'pbc'
See: assume_isolated
If assume_isolated = 'esm', determines the boundary
conditions used for either side of the slab.
Currently available choices:
'pbc' :
(default): regular periodic calculation (no ESM).
'bc1' :
Vacuum-slab-vacuum (open boundary conditions).
'bc2' :
Metal-slab-metal (dual electrode configuration).
See also esm_efield.
'bc3' :
Vacuum-slab-metal
On 22/07/2017 10:51, Rajesh wrote:
Dear Stefano,
Thank you for clarification. What boundary conditions are good for 2D
materials? pbd or bc1?
Thank you.
Rajesh
On Sat, Jul 22, 2017 at 2:16 PM, stefano de gironcoli
<[email protected] <mailto:[email protected]>> wrote:
Dear Rajesh,
quantum espresso is a periodic code. PBC are the default.
you'll find options to remove (or account for) interaction with
periodic replicas.
stefano
On 22/07/2017 10:34, Rajesh wrote:
Dear users
How can I employ periodic boundary conditions in quamtum espresso?
I dont find any option in pwgui for pbc.
Thank you.
Rajesh
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