[CP2K-user] [CP2K:20411] Re: Issues with SOC calculation using wB97XD

[Jan-Robert Vogt]

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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