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Currently, `device` is an input parameter as **global** variable. When `device=gpu`, all the calculation will be done on GPUs.
However, "the machine has GPUs" does not need "every module calculates on…
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**Describe the bug**
Calling Force estimator from Legacy code leads to an error which was not present in the past. This is an attempt at reproducing the Paper on MDF using the input files in the MDF …
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### Describe the bug
The LCAO calculation of daily test 004_Li128C75H100O75 is unstable.
[004_Li128C75H100O75.zip](https://github.com/deepmodeling/abacus-develop/files/12679264/004_Li128C75H100O75.z…
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### Describe the bug
LCAO cannot give right elastic constants of NbTiZrHf.
The result in `result.out` are as follows:
```
96.11 151.75 94.48 0.44 -1.12 0.29
96.76 94.47 150.…
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### Describe the Code Quality Issue
There are memory related issues now:
#3789 there are some errors in memory loggings.
#3675 Memory cost is too large in LCAO code, and the loggings is not enoug…
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### Describe the bug
Job kill by signal 9 in two Fe systems
Bohrium links:
Fe32: https://bohrium.dp.tech/jobs/detail/11340467
Fe33: https://bohrium.dp.tech/jobs/detail/11340457
### Expected behav…
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Hi Shanker,
I am a beginner to the JDFTx code. I am trying to run the scf and phonon calculation of a defect supercell with local magnetization and SOC.
I have two question regarding the paral…
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As #2345, RotatedSPOs is gaining functionality but we need unit tests.
I think currently the LCAO + rotation is in production and thus we need a unit test to cover this.
@spinedaflores could you mak…
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### Describe the bug
Example: R2SCAN SCF for O2：
SCF without charge file:
```
ABACUS v3.8.1
Atomic-orbital Based Ab-initio Computation at UStc …
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After a discussion with Paul via email, I'm opening an issue on the following problem we've been having.
Relevant files are in the following [gist.](https://gist.github.com/shivupa/be015ce65ad7cd…