Maurizia: Created page with "Create the input $ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP (for a 3D) or $ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP -r (for a 2D) Open it and change some of..."

2017-03-16T11:01:59Z

Created page with "Create the input $ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP (for a 3D) or $ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP -r (for a 2D) Open it and change some of..."

New page

Create the input

$ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP (for a 3D)

or

$ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP -r (for a 2D)

Open it and change some of the input variables

BSENGexx= 30 Ry # [BSK] Exchange components
BSENGBlk= 2 Ry # [BSK] Screened interaction block size

In the excitonic hamiltonian the GW energies are required.
If you have already generated a ndb.QP database you can read it

KfnQPdb= " E < ./SAVE/ndb.QP " # [EXTQP BSK BSS] Database

or you can give the numerical value of the GW scissor and conduction and valence streaching.

For this material appropriate velues are:
% KfnQP_E
1.00000 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim

Bethe-Salpeter kernel in bulk - Revision history

Maurizia: Created page with "Create the input $ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP (for a 3D) or $ yambo -F 03_bse_Ws.in -b -o b -k sex -V QP -r (for a 2D) Open it and change some of..."