[CP2K-user] [CP2K:20418] Re: Issues with SOC calculation using wB97XD

[Raphaël Rullan]

Dear M. Vogt,
Thank you very much for your answer. But I wonder why isn't the matrix 
block-triangular as we should observe the same interactions between two 
same states ?
Also do you have an idea about  the issues I observed while doing SOC 
calculation using the wB97XD functional posted above? 
I have not found any solution yet. 
Thank you very much,
Have a good day,
Best regards.

Le mercredi 3 juillet 2024 à 13:45:54 UTC+2, Jan-Robert Vogt a écrit :

> Dear Raphaël,
>
> as default, the SOC-Matrix is written in eV. The matrix is not completely 
> block-triangular, but would not be far away from it.
>
> The file contains the couplings between the different states, which were 
> calculated. The first state is the ground state (numbered as 1), followed 
> by the singlet states S (numbered as 2 to nstates+1) and the triplet 
> states T-1 (numbered as nstates+2 to 2 x nstates +1), T0 (numbered as 2 x 
> nstates+2 to 3 x nstates +1)  and T+1 (numbered as 3 x nstates +2 to 4 x 
> nstates +1). Since a restricted closed shell reference is used, the same 
> wave functions are used for T-1, T0 and T+1. 
> The coupling states are represented by the first two columns, which should 
> be integers. Then the complex coupling element is shown, the first number 
> is the real part, while the second number represents the imaginary part. At 
> the real part of the diagonal are the excitation energies.
>
> Best regards,
> Jan-Robert Vogt
> Raphaël Rullan schrieb am Mittwoch, 3. Juli 2024 um 09:32:37 UTC+2:
>
>> Dear CP2K users,
>> I have another question concerning SOC calculations and especially about 
>> how to read the output. The file *.socme looks like a triangular matrix, is 
>> that normal ? Also, what is the unit used in this file ? 
>> Thanks a lot for the answers,
>> Best regards,
>> Raphael Rullan
>>
>> Le mercredi 12 juin 2024 à 09:50:48 UTC+2, Raphaël Rullan a écrit :
>>
>>> Dear CP2K users,
>>>
>>> I am trying to do SOC calculations using the wB97XD functional and I am 
>>> encountering how can I say ... strange behaviors . It is either crashing 
>>> without apparent reasons in the out file or  not giving any electronic 
>>> transitions (see ....out). It also seems like it is dependent on the number 
>>> of excited states I ask for.
>>> First, It is important to note that those calculations work if I'm using 
>>> the PBE0 functional.  
>>>
>>> I send you the input and output files. We tried to change the 
>>> diagonalisation libraries from ELPA to SCALAPACK and also changed COSMA for 
>>> SCALAPACK without much change. 
>>>
>>> I have no idea what could be the problem.
>>> Could you help me please,
>>> Thanks a lot
>>> Raphael Rullan
>>>
>>>

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