[CP2K-user] [CP2K:21537] Re: XAS Calculation and NTO Analysis

[qing zhou]

Thank you for your suggestion.
在2025年6月10日星期二 UTC+8 22:31:12<Augustin Bussy> 写道：

> Hello,
>
> The only thing that XAS_TDP can print is the linear-response orbitals 
> (equation (11) in 
> https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp06164f) in cube 
> file format. I am not familiar with Multwfn, and what kind of file it 
> expects. From the error message you get, it's probably not a cube file (no 
> electronic excitation info in there). Therefore, I don't think you can use 
> CP2K and XAS_TDP in the way you were imagining.
>
> That being said, your input file is suboptimal in multiple ways:
> 1) You are localizing all occupied orbital, and this takes the majority of 
> the run time. This is unnecessary since you are interested in the Fe 1s 
> state, which is very easy to identify (lowest energy orbital) and is 
> already localized. You should use N_SEARCH 1, and you can remove the 
> LOCALIZE keyword
> 2) Do not set EPS_PGF_ORB to 1.E-32. This is way too small, and it will 
> massively impact performance, especially in a PBC setting. The default 
> values of SQRT(EPS_DEFAULT) is good enough. See this keyword instead: 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.MIN_PAIR_LIST_RADIUS
> 3) XAS_TDP is a perturbative method that assumes a well converged SCF. It 
> is dangerous to use a EPS_SCF of 1.0E-4, which is very loose. I would 
> recommend 1.0E-6 at least.
>
> Best,
> Augustin
>
> On Tuesday, 10 June 2025 at 14:59:19 UTC+2 Tian Lu wrote:
>
>> As far as I know, the &XAS_TDP module is unable to print configurational 
>> coefficient information to output file like &TDDFPT. You aim cannot be 
>> achieved without modifying the CP2K source code.
>>
>> On Tuesday, June 10, 2025 at 2:55:43 PM UTC+8 qing zhou wrote:
>>
>>> Hello everyone,
>>>
>>> I am currently performing XAS calculations for a periodic system and 
>>> would like to conduct Natural Transition Orbital (NTO) analysis. My XAS 
>>> calculations are performed using the &XAS_TDP section, employing the PBE 
>>> functional with a 45% Hartree-Fock (HF) component, and the def2-TZVP basis 
>>> set for the excited Fe atom. After completing the calculation, I 
>>> successfully generated the molden file, cube files, spectrum file, and out 
>>> file. However, when I attempted to perform NTO analysis using Multiwfn, the 
>>> program reported an error after loading the out file, indicating that 
>>> electronic excitation information was missing.
>>>
>>> I would like to ask for your advice: how should I configure the settings 
>>> to ensure that the out file contains the necessary electronic excitation 
>>> information? I have attached my inp and out files for reference.
>>>
>>> Thank you all for your responses!
>>>
>>

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