SCF convergence

shamimul Ahsan

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Nov 14, 2021, 2:36:32 PM11/14/21

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Dear cp2k users,

I am new in cp2k. I am trying to run Ab initio NPT simulation in cp2k (version cp2k-6.1.0). But my SCF is not converging. It is showing a warning in output file. I have attached my input file. Kindly have a look at it and tell me where is my mistake.

With Regards

Shamimul Ahsan

zeo_npt.in

Thomas Kühne

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Nov 15, 2021, 11:04:01 AM11/15/21

to 'Dorothea Golze' via cp2k

Dear Shamimul Ahsan,

MAX_SCF is set to just 20, so CP2K will throw a not converged warning,

when convergence is not achieved within 20 OT minimization stops. So

you 1st should increase this number.

Best,

Thomas Kühne

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Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

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shamimul Ahsan

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Nov 15, 2021, 11:33:47 AM11/15/21

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Sir,

Thank you very much for your reply. I have increased MAX_SCF from 20 to 50. But still, it is not converging. Is convergence related to any other issue?

With Regards

Shamimul Ahsan

Thomas Kühne

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Nov 15, 2021, 11:55:18 AM11/15/21

to 'Dorothea Golze' via cp2k

Hard to say without any additional informations such as output, etc.

Best,

Thomas Kühne

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/4ae17387-962c-4d3d-9499-3e130dff90ddn%40googlegroups.com.

shamimul Ahsan

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Nov 16, 2021, 2:01:11 PM11/16/21

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Sir,

Regarding additional information, I have attached my output file. Please let me where is the mistake.

With regards

Shamimul Ahsan

zeo_npt.out

Thomas Kühne

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Nov 17, 2021, 5:32:49 AM11/17/21

to 'Dorothea Golze' via cp2k

Dear Shamimul Ahsan,

your OT cycle is simply not converging with the present settings.

You may reduce STEPSIZE to 0.1 or smaller, add an OUTER_LOOP,

try different preconditioner for efficiency. If not successful change the

minimizer from DIIS to CG and eventually LINE_SEARCH to 3PNT.

Best,

Thomas Kühne

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/532ab6a0-f33a-49a4-98fc-bb403260cd58n%40googlegroups.com.
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