Related Issues (20)
- Segfault using ELPA on conda-installed ABACUS HOT 3
- More information in json file for ASE interface is needed HOT 4
- Perf: Large memory cost of Force&Stress calculations result in Out-Of-Memory Issues HOT 1
- Bug: Incorrect Stress and volume with `nspin=2` calculations for `kpar>1`
- [APNS] Test: now there are available ecutwfc convergence information of both Lanthanides and Actinides for pw calculation
- [APNS] Another CIF resource COD database should be supported in some way soon HOT 1
- SCF cannot converge for pseudopotential with 5f electrons HOT 1
- Performance: orbital generation can be furtherly parallelized to improve performance/efficiency HOT 1
- A soc calculation on BCC Fe met convergence difficulty HOT 4
- Refactor: more safe file naming strategy to avoid data racing when parallel on processes HOT 1
- Atomic magnetic information loss in STRU file during the dpgen + abacus workflow HOT 1
- Need to improve the C++ code quality.
- Add single-atom to the reference systems of spillage-based orbital generation HOT 2
- Band-decomposed (partial) charge densities using PW basis set appear unnormalized HOT 2
- Relax of Pt(111)-OH CANNOT converge #3560 HOT 4
- Feature: enable user-defined weights partition on PSI and DPSI terms in Spillage function HOT 1
- SCF of 48 atoms Ni CANNOT converge HOT 8
- The energy in abacus.json is null when esolver is not KS
- Feature: support reference-structure-specific INPUT setting in orbital generation code HOT 1
- Error happened during the 'cmake' HOT 4
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