Author Topic: gridsize and scfconv  (Read 6370 times)

mboehme

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gridsize and scfconv
« on: September 10, 2012, 11:36:19 AM »
Hi,

i have a little suggestion to the define module. When increasing the gridsize in the dft submenu, everytime the scfconv parameter is reset to 6. There could be a simple check in the define module if the scfconv value is already greater than 6 and then take this old value.

Regards,
Michael

Hauke

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Re: gridsize and scfconv
« Reply #1 on: February 14, 2013, 02:04:32 PM »
Just a comment: In TM 6.3.1 it is even set back to 6 if you just switch on dft and don't modify the the grid size.
I think the "problem" is that the default scfconv value when you start define is 7 but the programmers have decided that 6 is enough for DFT so checking "if the scfconv value is already greater than 6 and then take this old value" will not work (as it is by default greater than 6 even if you didn't change it)

I don't know if scfconv 6 in DFT is still "state of the art" (I always use at least 7 or in most cases even higher values, and for example NumForce automatically sets scfconv to 7 if it is less and the ex-submenue define also complains if scfconv is less then 7...). Maybe it is worth thinking about changing the default for dft also to 7.
Then the dft menue does not have to modify scfconv at all (if one uses the scf menue to set scfconv to higher (or lower) values than the default 7 it would be  the decisions by the user)
« Last Edit: February 14, 2013, 02:11:10 PM by Hauke »