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SOC: not converged in some cases #4139

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hongriTianqi opened this issue May 9, 2024 · 2 comments
Open
16 tasks

SOC: not converged in some cases #4139

hongriTianqi opened this issue May 9, 2024 · 2 comments
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Performance Issues related to fail running ABACUS

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@hongriTianqi
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hongriTianqi commented May 9, 2024

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, another one with soc cannot get converged in 200 steps.

This test is for BiFeO3 (nonsoc 19 steps converged, soc 200 steps unconverged)

https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.113-c78d97

The same happened in FeRh (nonsoc 18 steps converged, soc 200 steps unconverged)

https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.113-a6299e

The same happened in Ni2MnTi (nonsoc 18 steps converged, soc 200 steps unconverged)

https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.113-138236

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@hongriTianqi hongriTianqi changed the title SOC: not converged in a BiFeO3 case SOC: not converged in some cases May 10, 2024
@WHUweiqingzhou WHUweiqingzhou self-assigned this May 10, 2024
@WHUweiqingzhou WHUweiqingzhou added the Performance Issues related to fail running ABACUS label May 10, 2024
@hongriTianqi
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hongriTianqi commented May 14, 2024

@dyzheng @WHUweiqingzhou mixing_angle has been tried in the following test:
085c45

The scf calculations still failed to converge.

@WHUweiqingzhou
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WHUweiqingzhou commented May 14, 2024

I think we should keep this in mind since non-conlinear calculations will be very important in very near future.

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