Re: How to implement the function of yambo_surf?
Posted: Thu Jan 03, 2019 2:29 pm
Dear Chenhai,
Unfortunately as you said, the yambo_surf has not been ported to version 4+ of Yambo. I will do it this year but as it is a rarely requested feature it is somewhat low priority.
In the meantime my advice is to use the normal yambo to compute the epsilon of the cell for q along the two perpendicular surface axes and calculate the RAS yourself. You therefore need to use a symmetric slab. This is the process you would follow if you wanted to compute RAS with GW-BSE, for instance. Similarly you could compute the HREELS but it's a bit more difficult. If you cannot make a symmetric slab for some physical reason and need to use the real space cut off, I"m afraid the only possibility for now is to use v3.4.
Best regards,
Conor
Unfortunately as you said, the yambo_surf has not been ported to version 4+ of Yambo. I will do it this year but as it is a rarely requested feature it is somewhat low priority.
In the meantime my advice is to use the normal yambo to compute the epsilon of the cell for q along the two perpendicular surface axes and calculate the RAS yourself. You therefore need to use a symmetric slab. This is the process you would follow if you wanted to compute RAS with GW-BSE, for instance. Similarly you could compute the HREELS but it's a bit more difficult. If you cannot make a symmetric slab for some physical reason and need to use the real space cut off, I"m afraid the only possibility for now is to use v3.4.
Best regards,
Conor