Author Topic: $radsize  (Read 126 times)

fedor

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$radsize
« on: August 11, 2021, 09:51:06 AM »
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

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Re: $radsize
« Reply #1 on: August 11, 2021, 10:15:58 AM »
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

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Re: $radsize
« Reply #2 on: August 11, 2021, 11:01:09 AM »
This work. Thanks much, Uwe.

Fedor