EXTERNAL_VXC

SCF convergence with external v_xc calculated through previous ZMPcalculation [Edit on GitHub]

Keywords

FILE_VXC

Keyword descriptions

FILE_VXC: string = VXC_O.dat

Usage: FILE_VXC

The *.cube filename containing the v_xc potential. This works onlywith NGRID 1 imposed in the MGRID section. The number of points in eachdirection, and the spacing must equal to those previously used in the ZMPcalculation and defined through the plane wave cut-off and the cube dimensionrespectively set in section MGRID / keyword CUTOFF, and in section SUBSYS /CELL / keyword ABC [Edit on GitHub]