[CP2K-user] [CP2K:21035] Total electrostatic potential of nuclei and electrons

[chaizi...@gmail.com]

Dear  Prof. Hutter,

Thank you very much for your explanation!

Kind regards,
Ziwei

在2025年1月10日星期五 UTC+1 16:02:40<Jürg Hutter> 写道：

> Hi 
>
> What you show there are matrix elements, not potentials. V_HARTREE_CUBE 
> prints a cube file of the total electrostatic potential,
> i.e. the potential of rho(electrons) + rho(core).  For GAPW this is not 
> available. If you want to program it yourself, see the corresponding
> Routine for the density cube files.
> Regards
> JH
>
> On 10 Jan 2025, at 14:03, chaizi... at gmail.com <chaizi... at gmail.com> wrote:
>
> Dear Prof. Hutter, 
>
> I would like to ask if there are any ways to correctly print out the 
> Hartree potential (contributed by ions and electrons) in the GAPW scheme, 
> by modifing the codes?
>
> Many thanks!
>
> Kind regards,
> Ziwei
>
> 在2025年1月10日星期五 UTC+1 10:54:23<Jürg Hutter> 写道：
>
>> Hi 
>>
>> have a look at 
>>
>> FORCE_EVAL / DFT / PRINT / V_HARTREE_CUBE 
>>
>> GAPW output might not be available. 
>>
>> regards 
>> JH 
>>
>> ________________________________________ 
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> chaizi... at gmail.com <chaizi... at gmail.com> 
>> Sent: Thursday, January 9, 2025 10:52 PM 
>> To: cp2k 
>> Subject: [CP2K:21025] Total electrostatic potential of nuclei and 
>> electrons 
>>
>> Hello CP2K developers and users, 
>>
>> I would like to inquire about the possibility of representing the total 
>> electrostatic potential of nuclei and electrons on a grid (for output as a 
>> cube file), in both the GAPW and GPW cases. Specifically, is there a 
>> convenient way to collocate the contribution of the nuclear potential, as 
>> represented in the core Hamiltonian, onto the grid? 
>>
>> Thank you in advance for your assistance. 
>>
>> Kind regards, 
>> Ziwei 
>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group. 
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com>. 
>>
>> To view this discussion visit 
>> https://groups.google.com/d/msgid/cp2k/33164c95-6465-4263-bd1c-5f8e4ea55df9n%40googlegroups.com
>> <
>> https://groups.google.com/d/msgid/cp2k/33164c95-6465-4263-bd1c-5f8e4ea55df9n%40googlegroups.com?utm_medium=email&utm_source=footer>. 
>>
>>
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
>
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
> To view this discussion visit 
> https://groups.google.com/d/msgid/cp2k/eadf6a36-7333-4d8b-abf6-e3a51f8fbee4n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/eadf6a36-7333-4d8b-abf6-e3a51f8fbee4n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/a7fada5e-166a-4a52-b8e5-679785db334cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250111/7248af8f/attachment.htm>