ABINIT Discussion Forums

Dear all

I need to calculate the core contribution to the exchange and I have noticed that I should use the variable gw_sigxcore. As it is written in the documentation part of the code, ABINIT needs of the orbitals for the core electrons which are generated by atompaw. I feeded ABINIT with different files obtained by atompaw but the code always complains about their format. Please can someone show me what is the correct format and where I can find an example of CORE_ file ?

Bests
Luca Sementa

IPCF-CNR
Via G.Moruzzi 1
56124 Pisa

Dear Luca,

as an example, see $ABINIT-INSTALL-DIR/tests/Psps_for_tests/CORE_si_ps.736.lda

You can generate these files during PAW generation with atompaw, by setting prtcorewf in the abinit output options. The resulting *_core_density.dat file has to be renamed to CORE_* and the path has to be appended to the files.in.

Regards,
Markus