[CP2K-user] [CP2K:15039] CHECK_ATOMIC_CHARGES

[Evelyn Navarro]

Thank you for your reply. I will try again.

Best wishes,  
Evelyn

On Wednesday, March 31, 2021 at 7:15:20 PM UTC+8 jgh wrote:

> Hi
>
> yes you can turn the check off:
>
> CP2K_INPUT / FORCE_EVAL / DFT / QS / XTB --> CHECK_ATOMIC_CHARGES False
>
> If you do this, you have to check that the program converged on a 
> physically
> meaningful state by inspecting the Mulliken charges.
> Often you can switch back to the default once you have converged your 
> system
> once and you proceed using restarts.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Evelyn Navarro" 
> Sent by: c... at googlegroups.com
> Date: 03/30/2021 04:46AM
> Subject: [CP2K:15039] CHECK_ATOMIC_CHARGES
>
> Hello,All
>
> I would like to know about CHECK_ATOMIC_CHARGES, which is used in 
> XTB.Can't it be turned off?If it's F, does it have to be the wrong 
> answer?Are there any cases where it's F?
>
> Best wishes, 
> Evelyn
>
>
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