Related Issues (20)
- SOC calculation not converged for some disturbed structures
- Continue to move the deepks output files into the OUT folder
- the output occupation of ks state is wrong? HOT 10
- R2SCAN NSPIN=2 SCF Error after commit 5689e8 HOT 2
- how to cancel output charge density in an append manner? HOT 1
- Bug: some unnormal output in LCAO calculations
- Can the output of `out_wfc_r` be changed to standard Gaussian CUBE files? HOT 1
- Too many Compilation Warnings generated in esolver module HOT 1
- Toolchain 2024.2 update
- Build fail with rapidjson when using GCC=14.1.0 HOT 2
- Remove Dependency on Custom Class const_nums
- Feature Request: output wavefunction in binary format
- The force of lcao noncollinear+SOC is incorrect
- unreasonable potential energy surface of NiMnTi by LCAO HOT 1
- Lack of Error Checking of base_device memory operators HOT 1
- Inconsistent Handling of Matrix Blocks in `hpsi_func`
- Output the kinetic energy matrix T(k)
- Binary format of charge density output
- The deviation between finite difference and analysis is large for LCAO stress HOT 2
- More daily tests needed: various methods for Fe2 bulk
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