Comments (2)
MnBiTe : from Jin Gan . Cell-relax 2 ionic step, 1 electron step.
MnO : from Quxin . 1 ionic step, 1 electron step , multi-k.
Si128 : 1 ionic step, 1 electron step , ok for 1core and 4core, error for 8 core.
Mg120-Al120 : 1 ionic step, 1 electron step , error for all cores
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This problem seems okay for this update, the remain problem is how to compiling ELPA for oneapi compiler.
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Related Issues (20)
- Minimize-LCAO-Memory: `hRGint` and `DMRGint`
- Minimize-LCAO-Memory: `DMK`
- `out_wfc_lcao` not work well since #2085
- Questions about the plane wave base HOT 1
- The scf converge steps of dav_subspace are larger than dav
- Internal memory error when using the SOC calculation in the FeC system.
- Cannot converge when using the SOC in a pure 16 atoms iron system.
- Possibly incorrect trajectory by abacus cell relaxation HOT 1
- "solve_tridie gj" appear during scf calculation and then the program crash.
- Can ABACUS export the matrix elements of the angular momentum operator in the real-space atomic basis? HOT 2
- [v3.6.4] error: no instance of overloaded function "atomicAdd" matches the argument list
- Questions about the calculation of Hartree energy HOT 9
- Refactor: the constructor && diag functions of `dav-subspace` class are confusing
- Outputting initial charge density and potential
- Need to uniform the file name of the output of wave functions coefficients HOT 3
- When using cusolver, multithreading is slower than multiprocessing
- Daily gpu test failed at 20240528 HOT 1
- The DRHO and TIME is not separated when the SCF time is too long.
- Question about the "ATOMIC_POSITIONS" section in the STRU file for TiO2 polaron calculation HOT 2
- Non-magnetic atoms are magnetized by nupdown constraint HOT 2
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