[CP2K-user] [CP2K:17472] Re: Issues with ALMO_SCF ANALYSIS print

Ankit Gautam gautamankitkumar at gmail.com
Fri Aug 12 15:38:35 UTC 2022

Sharing the code snippet (as taken from the article) regarding the ALMO_SCF 

            FILENAME ct_energy_terms
          &END ALMO_EDA_CT
            FILENAME charge_terms
          &END ALMO_CTA
        &END PRINT
      EPS_FILTER                 1.0E-7 ! 1.0E-8
      ALMO_ALGORITHM             DIAG
      ALMO_SCF_GUESS             MOLECULAR
        MAX_ITER                 300
        EPS_ERROR                5.0E-4
        N_DIIS                   50

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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