Comments (2)
QuantumMisaka
commented on July 21, 2024
ATOMKIT is more like Materials Studio or OpenBabel which does the structure construction work like format transformation and structure manipulation.
VASPKIT is a full toolkit for VASP input and output, and the developers are having some support for ABACUS
I consider that we should have more communication and cooperation with VASPKIT developers
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WHUweiqingzhou
commented on July 21, 2024
see the link https://mcresearch.github.io/abacus-user-guide/abacus-dos.html
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Related Issues (20)
- Partial charge for spin down in current version appears to be zero for all bands
- Test: weird CI test fails in PR #4684 show the bug of current workflow HOT 1
- This error message indicates that the process with PID 237937 running on node g0408.para.bscc was forcibly terminated by signal 9 (Killed). HOT 2
- sPsi needs to be re-enabled in DiagoDavid
- LCAO has memory problems HOT 3
- output occupation of KS state in TDDFT
- test: weekly example test failed at 20240717
- Bug: memory leak detected in LR-TDDFT integrated test
- Bug: memory leak detected in Gint (integrated test 316_NO_scan_Si2)
- Bug: The partial charge for multi-k calculations (`if_separate_k=1`) does not appear to be normalized to the number of electrons occupying a certain band
- using DFT+U during TDDFT HOT 1
- ABACUS abnormal exit with ks_solver dav HOT 10
- I would like a detailed explanation document about the output parameters of the running_scf.log, to help understand each parameter. HOT 1
- Test: please avoid using functions and features higher than C++11 even in unittest HOT 4
- RT-TDDFT restart error HOT 5
- Refactor: remove globalV in hsolver_pw
- Large force difference when set different symemtry_prec
- Bug: Incorrect calculation of partial charge for multi-k-points under both PW and LCAO when symmetry is turned on HOT 4
- Refactoring: Remove the non-functional 'pdiagh' Pointer in hsolver
- Bug: Eigenvalues are too large! in mGGA SCF HOT 1
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