$radsize

[fedor]

The newly implemented r2SCAN-3c functional often requires a larger radial grid, set by the $radsize keyword. This keyword does not seem to be callable from define's dft menu. Does it have to be added manually?

[uwe]

Hi fedor,

radsize is an option of $dft, not an own keyword - so please do not add $radsize to the control file!

You are right, the radsize option in $dft cannot be set from within define at the moment (versions up to V7.5.1). I'm afraid that it has to be set by hand on the command line - or with the graphical user interface TmoleX (Method -> SCF convergence panel -> 'DFT grid' options).

After a usual define run the script adg can be used to set the $dft keyword including the radsize option:

adg dft "\n functional r2scan-3c\n gridsize m4\n radsize 8"

adg is 'add data group' and works similar to sdg (show data group) or kdg (kill data group). Just call it without options to get help.

[fedor]

This work. Thanks much, Uwe.

Fedor