James Misaka

Request: Virtual Crystal Approximation for disorder soild simulation

2

### Background The application of first-principles electronic band structure methods to the study of disordered alloys and solid solutions requires some approximation for the treatment of the alloy disorder. e.g....

Wavefunction reading cannot be normally skipped when file not exist and `init_wfc file`

4

### Describe the bug After #3140 , We can use `init_wfc file` and `init_chg file` when the file is not exist, ABACUS will skip the reading process and do calculation....

How to use pyberny in ASE ?

1

As title, I want to use pyberny in ASE as an optimizer

[Feature Request] We need another `LabeledSystem` input and output format, such as extxyz

14

### Summary We wanna transform a training set stored by `deepmd/raw` and `deepmd/npy` format to another format which can be parsed by ASE or Ovito. and we need Energy/Force label...

Request: Better convergence of HSE in magnetic system

15

### Details I've tested HSE SCF in magnetic system, example is Fe-bcc conventional cell: ``` ATOMIC_SPECIES Fe 55.845 Fe_ONCV_PBE-1.0.upf upf201 NUMERICAL_ORBITAL Fe_gga_8au_100Ry_4s2p2d1f.orb LATTICE_CONSTANT 1.889726 LATTICE_VECTORS 2.8301511117 0.0000000000 0.0000000000 #latvec1 0.0000000000...

DFT+U SCF CANNOT converge in CeO2 surface

1

### Details We are trying to use DFT+U method in ABACUS 3.6.0 to do SCF in a CeO2 (110) surface And the SCF cannot converge Input and output files: [CeO2-dft-u.tar.gz](https://github.com/deepmodeling/abacus-develop/files/14823748/CeO2-dft-u.tar.gz)...

Is that normal for EXX EDIFF nearly the same when `exx_mixing_beta` is different ?

3

### Details I test 5 examples in one Fe5C2 bulk, and the only difference in INPUT file is `exx_mixing_beta`, which are 0.2, 0.4, 0.6, 0.8, 1.0 respectively. ``` (ase) [2201110432@wm2-login01...

ABACUS FIRE is much inefficient by ASE FIRE

2

### Details As #4016 , ABACUS FIRE algorism need some improvements One example as follow, do FIRE optization task from a same STRU with same INPUT setting (DFT is using...

HSE stdout bug in relax process

2

### Describe the bug When using HSE to do relax porcess in `exx_separate_loop 1` mode, the 1st inner loop will have bug in stdout printing starting from the 2nd ION...

Request: R2SCAN+rvv10 or R2SCAN+D4 mGGA functional in ABACUS itself

1

### Background The `scan` functional in ABACUS is just the `MGGA_X_SCAN+MGGA_C_SCAN` version in LibXC, which is the original version of SCAN. and which exhibits undesirable numerical problems that harm computational...