EXTERNAL_VXC

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

Keywords

FILE_VXC

Keyword descriptions

FILE_VXC

Type: string[ ]
Default: VXC_O.dat
Usage: FILE_VXC

Description: The *.cube filename containing the v_xc potential. This works only with NGRID 1 imposed in the MGRID section. The number of points in each direction, and the spacing must equal to those previously used in the ZMP calculation and defined through the plane wave cut-off and the cube dimension respectively set in section MGRID / keyword CUTOFF, and in section SUBSYS / CELL / keyword ABC

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