Cannot locate input files for the Semi-Conductor benchmark listed on ABACUS Test Report website

[pJahad]

Details

I’m interested in reproducing the results of the Semi-Conductor benchmark described on your ABACUS Test Report website:

https://deepmodeling-activity.github.io/abacus-test.github.io/index.html?pname=sc

However, I could not find the corresponding input files. Could you please let me know where the input files can be downloaded?

Having access to the original inputs would greatly help the community verify and build upon your benchmark results.

Thanks in advance for your help!

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• [x] Yes, I have read the FAQ part on online manual.

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[pxlxingliang]

Hi, @pJahad The semi-conductor dataset has been uploaded to repo: https://github.com/deepmodeling-activity/abacus-test.github.io/tree/master/datasets/semi-conductor

[pJahad]

It's very well organized and easy to understand. Thank you!

[pJahad]

Hi, @pxlxingliang Sorry to bother you again, but I have one more question. In metrics.json, the band_gap is null. It seems this is because efermi in abacus.json is also null.

Do I need to add any additional descriptions to the INPUT file? My apologies, as I'm new to ABACUS. I'm using version v3.9.0.7.

[pxlxingliang]

Hi, @pxlxingliang Sorry to bother you again, but I have one more question. In metrics.json, the band_gap is null. It seems this is because efermi in abacus.json is also null.

Do I need to add any additional descriptions to the INPUT file? My apologies, as I'm new to ABACUS. I'm using version v3.9.0.7.

You can add "out_bandgap 1" in INPUT, then ABACUS will output the value of band gap in running_scf.log file. The key word may be "E_bandgap".

How do you get the metrics.json file? Could you upload the outputs of one example? I will check it.

[pJahad]

@pxlxingliang Thank you for the reply.

After adding out_bandgap 1, the bandgap is now being output to running_scf.log, and I have confirmed that the value is similar to that of the benchmark data.

However, in metrics.json, the bandgap is None. This seems to be because efermi is null in abacus.json.

I am generating metrics.json using abacustest collectdata -p params.json. The content of params.json is:

{"PARAM":
        ["natom","kpt","ibzk","nelec","nbands","force","stress",
        "scf_steps","total_time","force_time","stress_time","energy_per_atom","band_gap"]
}

I have attached the Si directory just in case. Si.zip

[pxlxingliang]

However, in metrics.json, the bandgap is None. This seems to be because efermi is null in abacus.json.

Hi @pJahad , I have checked the results. The reason why abacustest can't extract bandgap is that in the latest version of ABACUS, the band information is moved out of the log and placed in the eig.txt file. I have supported this situation in latest develop branch of abacustest. Please update abacustest, and then you can use it to catch the results of bandgap.