Multiwfn forum

forrestg

Member

Registered: 2025-06-18

Posts: 3

settings.ini issue

Multwifn doesn't seem to read the contents of settings.ini properly. I have modified a relevant part of the settings.ini:

radpot= 150
sphpot= 974

restarted the Multiwfn, went to PDI analysis just to get:

Allocating memory...
Radial points:   45    Angular points:  170   Total:      7650 per center
...
To improve accuracy, please try one or some of following treatments:
(1) Enlarge "radpot" and "sphpot" in settings.ini
(2) Set "radcut" in settings.ini to 0
(3) Choose option -6 to change to much more expensive molecular grid
(4) If diffuse functions were heavily employed, remove them.

Does anyone know how to fix this?

Last edited by forrestg (2025-06-18 09:48:15)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: settings.ini issue

If you are using Linux version, it is strongly suggested to set "Multiwfnpath" environmental variable, so that Multiwfn is always able to find settings.ini. See Section 2.1.2 of Multiwfn manual for detail.

If Multiwfn is unable to find settings.ini when boots up, there will be a warning on screen, please take care of it.

forrestg

Member

Registered: 2025-06-18

Posts: 3

Re: settings.ini issue

It's a Windows version. I've set Multiwfnpath but it doesn's seem to work.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: settings.ini issue

If you double-click Multiwfn.exe, settings.ini in the same folder will be loaded when boots up Multiwfn.

forrestg

Member

Registered: 2025-06-18

Posts: 3

Re: settings.ini issue

Rookie mistake: I set radpot and sphpot in settings.ini but Multiwfn kept using defaults. Turns out iautointgrid= 1 was silently overriding them. Switched it to 0, problem solved.