Xinyue Xie

ASE use symmetry in relax, get the result faster than ABACUS

3

### Describe the bug I made a calculation both used ASE and ABACUS. ASE completed it in less than 13 minutes, which it cost ABACUS 1h41minutes. The tow calculations have...

### Describe the bug The scf of bcc Fe12 (12 layers) (110) can't converge when making a relax calculation to compute system's surface energy. With the same parameters, (100) and...

Error: xhegvd failed when running cell-relax of Fe2 with USPP

1

### Describe the bug Running cell-relax of bcc Fe2 with USPP, there was an error: xhegvd failed. After the first step of relaxation, the calculation killed. I changed the ks_solver...

A Segmentation fault when calculating the vacancy energy of 256 iron atoms

8

### Describe the bug When calculating the vacancy energy of 256 (actually 255) iron atoms by using 64 cpus and 2 processors with ABACUS(v3.7.3) , there is a Segmentation fault....

Large Memory Consumption of Calculation of Fe

1

### Describe the bug When making a cell-relax calculation of Fe_2/Fe_2H/Fe_16H, it consumes a lot memory. And different orbitals brought out great differences.      ### Expected...

Strange stress and force variations in Fe16H O-site calculations

2

### Describe the bug I want to make cell-relax calculation of Fe16H O-site. I tried 2 options: 1. cell-relax after relax (to get the results faster); 2. only cell-relax. But...

### Describe the bug I tried using the dyneb functionality from the ATST package together with dp, by modifying the INPUT parameters in neb_run.py. It can successfully read the dp...

There is an Error: The movement of atom is larger than the length of cell.

6

### Describe the bug When running ABACUS(v3.9.0.3) with bfgs_trad method, there is an error. The system is pure Fe(128 atoms) with 10au TZDP orbital. I tried relax or cell-relax calculations,...