The new version of EXC is available. In particular the finite momentum transfer has been implemented.

Tue, 10/18/2011 - 15:09 — admin

This is an example of input file to be given to EXC. For a complete list of input variables see below.

exciton ! important

exc ! full excitonic calculation. this will imply the use of an abinit SCR file

so ! use a scissor operator which implies a value for soenergy,

! alternatively you might use 'gw' which implies the use of an abinit GW file

soenergy 0.6

shiftk ! put this value if you use shifted k-points

matsh 4 ! this is just an update of the old (still working) npwmat

(but instead of giving the total number of plane waves, you give a closed shell)

npwsh 12 ! this is just an update of the old (still working) npwwfn

(but instead of giving the total number of plane waves, you give a closed shell)

nband 8 ! last band to be considered in the calculation

lomo 1 ! first band to be considered: 1 is default

haydock ! use haydock iterative technique: this avoid the full diagonization

niter 100 ! number of iterations in the haydock iterative scheme

omegai 0.0 ! first frequency (eV)

omegae 10.0 ! last frequency (eV)

domega 0.1 ! step of frequency (eV)

broad 0.1 ! Lorentzian broadening (eV)

q 0. 0. 0. ! momentum transfer: (0,0,0) is default, like for optical regime

savememory ! permits to save a little memory

verboselevel 1 ! this is the default. a value of 3 will print out lots of stuff

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