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aiidalab / aiidalab-qe

AiiDAlab App for Quantum ESPRESSO
https://aiidalab-qe.readthedocs.io/
MIT License
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Feature: Converge Thresholds #699

Closed AndresOrtegaGuerrero closed 2 months ago

AndresOrtegaGuerrero commented 2 months ago

When doing a simulation with a system containing a higher number of atom , the convergence thresholds are quite lose.

For simulations using aiidalab-qe-vibroscopy this is impontant.

image
superstar54 commented 2 months ago

The user may want to change the value by mouse; in the case of SCF conv., when I click the up arrow, I assume the user wants to increase from 8e-10 to 9e-10, but it increases too much. As shown here:

https://github.com/aiidalab/aiidalab-qe/assets/11457659/a8ecf9e9-13b9-43a0-9be1-01570af0fda2

AndresOrtegaGuerrero commented 2 months ago

The user may want to change the value by mouse; in the case of SCF conv., when I click the up arrow, I assume the user wants to increase from 8e-10 to 9e-10, but it increases too much. As shown here:

qeapp-conv.mp4

I did the changes you suggested and it helps on this, however the issue is that the default values depend on the structure selected, since aiida-quantumespresso plugin set this based on the number of atoms of the structure , so for big systems the step of the widget will affect this differently ...

AndresOrtegaGuerrero commented 2 months ago

The user may want to change the value by mouse; in the case of SCF conv., when I click the up arrow, I assume the user wants to increase from 8e-10 to 9e-10, but it increases too much. As shown here: qeapp-conv.mp4

I did the changes you suggested and it helps on this, however the issue is that the default values depend on the structure selected, since aiida-quantumespresso plugin set this based on the number of atoms of the structure , so for big systems the step of the widget will affect this differently ... I will try if i can modify the step after setting the structure

superstar54 commented 2 months ago

however the issue is that the default values depend on the structure

Good point! Anyway, we provide a small value so the user can control it. Otherwise, it's impossible for the user to control it using a mouse.

AndresOrtegaGuerrero commented 2 months ago

however the issue is that the default values depend on the structure

Good point! Anyway, we provide a small value so the user can control it. Otherwise, it's impossible for the user to control it using a mouse.

I have an idea, just let me try something