input.yaml

Asked by Huan Tran on 2021-03-25

I am familiar with older version of BigDFT but not the newest one. Could anyone please let me know how (or the syntax) to create an input.yaml file? Is pyBigDFT the only way? Thank you.

Huan

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Luigi Genovese
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William Dawson (william-dawson-g) said :
#1

Huan,

We are currently transitioning to having PyBigDFT be the preferred way to manage BigDFT calculations. However, it is still possible to create an input.yaml file manually. First, familiarize yourself with the basic syntax of YAML (https://en.wikipedia.org/wiki/YAML#Example). Then, try running this simple input file with BigDFT:
```
dft: {hgrids: 0.4, ixc: LDA}
posinp:
  positions:
  - N: [0.0, 0.0, 0.5488]
  - N: [0.0, 0.0, -0.5488]
  units: angstroem
```
bigdft -n test

Then if you read the log-test.yaml file that is produced, you can see the full list of input variables with a description.

Also, be sure to get the latest version of the code from our new repository on gitlab: https://gitlab.com/l_sim/bigdft-suite
If you need more advice the issue tracker there is the way to go.

- William

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Huan Tran (huantd) said :
#2

Thanks, William. I now can catch up this version.
Huan

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Huan Tran (huantd) said :
#3

Hi William,

I still can not find a key to print out the HOMO-LUMO gap, could you please help? Thanks.

Huan

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Best Luigi Genovese (luigi-genovese) said :
#4

Dear Huan,

nice to hear from you.
The gap can be inspected directly from the eigenvalues that are written in the logfile.
Especially, I would suggest to refer to this tutorial:

https://l_sim.gitlab.io/bigdft-suite/tutorials/N2.html

Do not hesitate in telling us if you have any questions. Also other tutorial on the parent page can be useful to understand how to read the code output.

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Huan Tran (huantd) said :
#5

Dear Luigi,

Thank you, very nice to reconnect our community again. I will follow the tutorials as you suggested.

Regards
Huan

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Huan Tran (huantd) said :
#6

Thanks Luigi Genovese, that solved my question.