Dear Stefano Thank you for your advice.
On Sat, Jul 22, 2017 at 2:41 PM, Ubaid Mohd <[email protected]> wrote: > I was also looking for the same question. > Thanks > > On 22-Jul-2017 2:33 PM, "stefano de gironcoli" <[email protected]> wrote: > >> 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]> >> 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 >>> >>> >>> _______________________________________________ >>> Pw_forum mailing >>> [email protected]http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> _______________________________________________ >> Pw_forum mailing >> [email protected]http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
