[QE-users] My slab system does not converge during optimization.Can you help me?

[Jayfe Anthony Abrea]

Hello Dr. Thomas,

First of all, I would like to thank you for giving your inputs on my case last week. I do hope you can still extend a helping hand on this predicament of mine. 

I would like to give you an update on my predicament on optimization process. Attached in this email is my input file in which the eamp was set to zero. During calculations, the results are still oscillating for each iteration. I didn’t stopped the calculation but I can see that it’s not going better. It even gave a positive value for calculated scf energy per iteration as seen in this pic:

https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBfrWsXtUj9s7f_mOPkckzgA?e=lQWb4L

The accuracies for each iteration are very low for each iteration as seen in this pic:

https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Ebnkk0mfJjlKiFkMffu63HkBYml45BOtNl3q8JjB_JkTJQ?e=ZRpyqc

Then let me share to you the ongoing result for the magnetization for each iteration in this pic:

https://cviscpshs-my.sharepoint.com/:i:/g/personal/jaabrea_cvisc_pshs_edu_ph/Eat1rLSbCO9Mth7ra0er6PwBrm1Ki8UqakTaleeJ8Nleng?e=4oIMv9

I hope you can shed light to this matter Dr. Thomas. I’m not sure now as to why the Mn cannot undergo proper optimization unlike the Fe and Co.

Best regards,
Jayfe

Sent from Mail for Windows 10

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