James Misaka

Feature: ABACUS highlighting plugin in VSCode

2

### Background In VSCode, there are plugins for highlighting the input (and output) files (and even give hints for input parameters like docs) for VASP, QE, CP2K and LAMMPS. I...

Feature: set default OpenMP parallel number to 1

7

### Background For those ABACUS freshmen, when they just use `mpirun -np $NPROCS abacus` to run abacus, they tend to forget about the OpenMP parallel setting OMP_NUM_THREADS, for which in...

FIRE optimization algorism need to be improved

1

### Details As https://github.com/deepmodeling/abacus-develop/issues/3558, the BFGS is correct and have good efficiency now, but FIRE algorism is still lack of efficiency. ASE also have FIRE algorism, we can take it...

Which direction should vacuum be put? X? Y? Z?

4

### Details in Tutorials of ABACUS, "vacuum should not set to z-direction, for the lattice integral is done parallelly in z-direction" is always be mentioned, BUT in practice case, set...

Q: Confusing Largest Gradient output

1

### Details Example: [MgO_cell-relax.tar.gz](https://github.com/deepmodeling/abacus-develop/files/13247742/MgO_cell-relax.tar.gz) If one wants to acquire max force for this cell-relax example from the print-out, one can ``` (ase-abacus) [2201110432@wm2-login01 bfgs]$ grep GRAD abacus.out LARGEST GRAD (eV/A)...

Bug: CANNOT install ABACUS via gcc-mkl toolchain

4

### Describe the bug When try to install ABACUS with g++/mpicxx compiler and MKL library, there will be error in the last building process: ``` /lustre/home/2201110432/apps/abacus/abacus-3.4.2/source/module_io/parameter_pool.cpp: In function ‘bool ModuleIO::Init(const...

Q: How to restart ABACUS calculation properly?

2

### Details ABACUS INPUT have restart options: ``` restart_save True # default False restart_load True # default False ``` But this restart file seems to be only charge information? I...

[ABACUS](https://github.com/deepmodeling/abacus-develop) is an open-source DFT package using both PW and LCAO as basis, which is developing by research group of Lixin He from USTC, Xinguo Ren from IPCAS, Mohan Chen...

R2SCAN convergence problem

5

### Details For SCF of same structure （CO and H2 adsorption in Fe5C2(510) surface, the latest v2.1(dev) NAO will not converge in 300 steps, while the official v2.0 NAO will...

Bug: Eigenvalues are too large! in mGGA SCF

3

### Describe the bug When doing ABACUS SCF using mGGA like: - RTPSS: `MGGA_X_RTPSS+MGGA_C_REVTPSS` - RPPSCAN: `MGGA_X_RPPSCAN+MGGA_C_RPPSCAN` There will be problem: ``` !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! NOTICE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Eigenvalues are too large! CHECK...