zero magnetization in scf calculation

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8813204602
Posts: 58
Joined: Tue Jun 15, 2021 5:53 pm

zero magnetization in scf calculation

Post by 8813204602 » Wed Feb 02, 2022 12:33 pm

Dear developer,

So far, I have done GW calculations with Yambo for NiCl2 using ONCV pseudopotentials, but now that I want to do these calculations for another member of this family, NiI2, with the same pseudopotentials, the output file of the scf calculations is completely wrong and even It also reports zero magnetization. I repeated the calculations with gaussian,mv and mp smearings and even different diagonalizations of david and cg, and I even did the calculations with dojo pseudopotentials, but the result did not differ. Please help me to solve this problem.

Input and output files are attached with pseudopotentials.

‌Best,
Mitra
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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: zero magnetization in scf calculation

Post by Daniele Varsano » Wed Feb 02, 2022 12:46 pm

Dear Mitra,

I think this question should be addressed to the QE mailing list.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

8813204602
Posts: 58
Joined: Tue Jun 15, 2021 5:53 pm

Re: zero magnetization in scf calculation

Post by 8813204602 » Sun Feb 06, 2022 6:27 am

Dear Daniele,

Although this question is related to QE; however, I would be happy to use your useful suggestions to solve this problem.

thanks and regards,
Mitra Helmi
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: zero magnetization in scf calculation

Post by Daniele Varsano » Mon Feb 07, 2022 2:06 pm

Dear Mitra,

I would remove the startingpot and startingwfc from your input using the default value.
Next you can try to define a total_magnetization and see you find solution with lower energies than the one of zero magnetisation.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

8813204602
Posts: 58
Joined: Tue Jun 15, 2021 5:53 pm

Re: zero magnetization in scf calculation

Post by 8813204602 » Tue Feb 08, 2022 5:19 pm

Dear Daniele,

Thank you very much for your reply and guidance.


Best,
Mitra
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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