[CP2K-user] [CP2K:17512] Re: Issues with ALMO_SCF ANALYSIS print

[Ankit Gautam]

I tested this on a newer CP2K version (2022.1 Development Version, 
git:5bb27df), and the output is still absent. 
I shifted to a toy problem (much looser convergence criteria) to get the 
EDA on two water molecules (Slide 94 of 
https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/almo.pdf) but to 
no success. Attaching the input and output files for reference.

Thanks in advance.
Best,
Ankit
On Friday, August 12, 2022 at 10:38:35 AM UTC-5 Ankit Gautam wrote:

> Sharing the code snippet (as taken from the article) regarding the 
> ALMO_SCF section:
>
>     &ALMO_SCF
>       &ANALYSIS T
>         FROZEN_MO_ENERGY_TERM    SUBLATTICE
>         &PRINT
>           &ALMO_EDA_CT
>             FILENAME ct_energy_terms
>           &END ALMO_EDA_CT
>           &ALMO_CTA
>             FILENAME charge_terms
>           &END ALMO_CTA
>         &END PRINT
>       &END ANALYSIS
>       EPS_FILTER                 1.0E-7 ! 1.0E-8
>       ALMO_ALGORITHM             DIAG
>       ALMO_SCF_GUESS             MOLECULAR
>       &ALMO_OPTIMIZER_DIIS
>         MAX_ITER                 300
>         EPS_ERROR                5.0E-4
>         N_DIIS                   50
>       &END ALMO_OPTIMIZER_DIIS
>       DELOCALIZE_METHOD          NONE
>     &END ALMO_SCF
>
> On Thursday, August 11, 2022 at 4:43:57 PM UTC-5 Ankit Gautam wrote:
>
>> I'm interested in carrying out EDA with ALMO_SCF. When I ask for output 
>> in a file, even after successful completion of the calculation no external 
>> file is present through ALMO_CTA 
>> <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/ALMO_SCF/ANALYSIS/PRINT/ALMO_CTA.html> 
>> and ALMO_EDA_CT 
>> <https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/ALMO_SCF/ANALYSIS/PRINT/ALMO_EDA_CT.html> 
>> tags. 
>>
>> Can someone help me extract that information from a calculation? Would 
>> using a newer CP2K version help me get around this issue?
>>
>> --CP2K version and input--
>> Using CP2K 8.2 git:310b7ab
>> The input file was taken from supplementary information from 
>> https://pubs.acs.org/doi/10.1021/acs.jctc.8b00957 with no modification. 
>> The file is named *S-ALMO_CP2K_input.inp*
>>
>

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