Zhao Tianqi

SOC: not converged in some cases

2

### Describe the bug In the following test: a noncolin without soc case and a noncoli with soc case were tested. The one without soc converged quickly in 19 steps,...

Good Pseudopotentials and orbitals are needed for the element Gd (How to choose pseudopotential from ABACUS Pseudopot-Nao Square)

1

### Background I checked https://[kirk0830.github.io/ABACUS-Pseudopot-Nao-Square/pseudopotential/results/2024-04-30/Gd.html](https://kirk0830.github.io/ABACUS-Pseudopot-Nao-Square/pseudopotential/results/2024-04-30/Gd.html) Thanks for @kirk0830 ### Describe the solution you'd like I will generate and test orbitals for this element. ### Task list only for developers -...

Fifty integrated test cases failed on Intel env

5

### Describe Current Status and Possible Solution The following 50 test cases failed on intel machine. ``` 1: 107_PW_outWfcR 1: 107_PW_W90 1: 109_PW_CR_fix_abc 1: 111_PW_elec_add 1: 116_PW_scan_Si2 1: 116_PW_scan_Si2_nspin2 1:...

### Describe the bug https://bohrium.dp.tech/jobs/app-detail/21293?type=App ### Expected behavior _No response_ ### To Reproduce _No response_ ### Environment _No response_ ### Additional Context _No response_ ### Task list for Issue attackers...

Problems met in constraining magnetic moments in non-collinear calculation with soc

3

### Describe the bug The calculation is ok when one wants to constrain magnetic moment values in x, y, and z directions. Problem happens when constraining magnetic moment values in...

A soc calculation on BCC Fe met convergence difficulty

4

### Describe the bug `scf_nmax` is set to 200. Finally drho 5.496971e-06, energy difference = 1.226634e-03 eV. The energy difference is very large. ### Expected behavior Get converged results. ###...

nscf calculation starting from wavefunction (LCAO) only not supported yet

5

### Describe the bug Current Status: Given wfc file, but no chg file, nscf calculation in lcao will start from atomic charge density. The final eigen energies are wrong due...

### Describe the bug I tested the energy difference of E(1.8 uB) - E(2.3 uB) for BCC Fe AFM state, and I found that the energy difference depends on radius...

smearing_method mp meets difficulty in energy convergence for a BCC Fe system

3

### Describe the bug Runned 8 LCAO calculation with different ecutwfc and mp smearing_method. 7 but 1 cannot converge. ### Expected behavior The mp method is assumed to converge metals...

energy is converge to 1e-7, but drho only to 1e-3

1

### Describe the bug energy is converge to 1e-7, but drho only to 1e-3. the results seems unreasonable ### Expected behavior _No response_ ### To Reproduce [example.tar.gz](https://github.com/user-attachments/files/16777298/example.tar.gz) ### Environment _No...