why no ixc in BSE inputs??
Posted: Sat Feb 20, 2016 12:50 am
Hello all,
Why in BSE tutorial input files they did not use :ixc?
regards,
MH
Why in BSE tutorial input files they did not use :ixc?
regards,
MH
Because the XC kernel is not needed in the standard BSE formulation.
Moreover the value of ixc is automatically detected by the code from the info reported in the
header of the pseudopotential files.
If you want to perform a BSE calculation with KS wavefunctions and eigenvalues computed with a different XC functional,
you should recompute the WFK file with a different set of pseudos generated with the new XC.
One can use ixc in the GS part to force a XC functional that differs from the one used to generated the pseudos but this
trick should be used only for quick tests and not for production runs.