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SIAB numerical atomic orbitals generating package is not working due to the deletion of keyword `printe`

Open AsTonyshment opened this issue 5 months ago • 3 comments

Describe the bug

I'm attempting to generate new orbitals using my customized pseudopotential file with the SIAB package provided by ABACUS, following the tutorial in the documentation at https://mcresearch.github.io/abacus-user-guide/abacus-nac3.html.

However, in PR #6326, the INPUT parameter printe was removed. When using the develop branch of ABACUS, this results in the following error:

                              ABACUS v3.9.0.9

               Atomic-orbital Based Ab-initio Computation at UStc                    

                     Website: http://abacus.ustc.edu.cn/                             
               Documentation: https://abacus.deepmodeling.com/                       
                  Repository: https://github.com/abacusmodeling/abacus-develop       
                              https://github.com/deepmodeling/abacus-develop         
                      Commit: 7aa668ae1 (Mon Jul 14 15:32:27 2025 +0800)

 Tue Jul 15 15:12:04 2025
 THE PARAMETER NAME 'printe' IS INCORRECT!

While using an older version works fine, this issue should be addressed promptly to maintain compatibility with ABACUS development.

AsTonyshment avatar Jul 15 '25 07:07 AsTonyshment

Thanks, we should think of a solution to solve the issue.

mohanchen avatar Jul 15 '25 08:07 mohanchen

@mohanchen I also consider that the function of printe is needed for some cases. e.g. users want the electron and energy output is the middle of SCF calculation for some hard tasks.

QuantumMisaka avatar Jul 28 '25 03:07 QuantumMisaka

Users can try to use this command in new version:

out_band Type: Boolean Integer

Description: Whether to output the eigenvalues of the Hamiltonian matrix (in eV) into the running log during electronic iterations and into a file at the end of calculations. The former can be used with the ‘out_freq_elec’ parameter while the latter option allows the output precision to be set via a second parameter, with a default value of 8. The output file names are:

nspin = 1 or 4: eigs1.txt;

nspin = 2: eigs1.txt and eigs2.txt;

For more information, refer to the band.md

Default: False

mohanchen avatar Aug 31 '25 03:08 mohanchen