PeizeLin
PeizeLin
@iduygnay LibRI-v0.2.0 has improved efficiency many times compared to LibRI-v0.1.1. And ABACUS-v3.7.4 begins to support LibRI-v0.2.0 officially. So it's strongly recommended to update both of the codes.
Multi-threading has a significant impact on memory and speed for exx ``` export OMP_NUM_THREADS=64 mpirun -np 1 abacus ``` Slightly reduce the accuracy ``` exx_dm_threshold 1E-3 exx_ccp_rmesh_times 1 ``` Using...
According to the bands, it seems that maybe too few k-points are used when SCF. You can try to increase the k-points. In addition, maybe you can set `symmetry=-1` and...
The bug is introduced by the basis `1s1p0d`. If you change the beginning of orbital files to `1s1p`, the code works well. I'll fix it later. @YuLiu98 You can just...
fixed in #5152
Compiling Cereal using OneAPI 2025 will raise an error, without LibRI, LibComm or ABACUS.
> > Compiling Cereal using OneAPI 2025 will raise an error, without LibRI, LibComm or ABACUS. > > [@PeizeLin](https://github.com/PeizeLin) Is this a problem only for CEREAL? Should we raise an...
Here are some tests of convergence steps. | gg0 | loop0,broyden | loop0,pulay | loop1,broyden | loop1,pulay | |-|-|-|-|-| | 0.0 | 36 | 35 | 22 | 22 |...
How about the number of outer loops with different `exx_mixing_beta`? It seems that the mixing of density matrix has failed?
> > How about the number of outer loops with different `exx_mixing_beta`? It seems that the mixing of density matrix has failed? > > the number of outer loops are...