Comments (2)
Can you recheck this test case using the branch "newelpa"? I runned this branch and didn't find any error.
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#387 wenfei-li has fixed this bug.
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Related Issues (20)
- Refactor LCAO code Step 3
- soc calculations with and without noncolin give different results HOT 3
- clang-format and clang-tidy is not employed
- memory leak from sanitizer diagnosis HOT 1
- Enable the calculation=test_memory function again
- LCAO refactor Step 4:Eliminate the LCAO_hamilt.cpp file and related class
- Swapping the order of two matrices during matrix multiplication can avoid matrix transposition in cal_elem func in davidson method for pw basis during multi-core computing.
- NSCF should EXIT with `init_chg file` when there is no SPIN1_CHG.cube file from the SCF step
- Poor performance of zdot.
- Cannot plot the density of states HOT 12
- The noncollinear spin polarized calculation does not work properly HOT 2
- Segfault using ELPA on conda-installed ABACUS HOT 2
- 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
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