Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell

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Salah
Posts: 7
Joined: Mon Oct 12, 2020 5:33 am

Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell

Post by Salah » Sat Mar 06, 2021 10:49 pm

Dear All,
I am writing in order to seek your insightful feedback and helpful advice for explaining and solving the issue of "not good enough tolerance to allow the computation of the eigenvectors of the SCF cycle" for a supercell. The current tolerance used in the input file is “toldff 0.5d-11”, which expectedly should be reasonably acceptable. Here is the error that has stopped the run of the computations:

“scfeig Error: This value is not good enough to allow the computation of the eigenvectors of the SCF cycle. It should be better than 1.0d-8 . Action : improve the accuracy of your starting wavefunctions.”

For your convenience, I am attaching hereto the following documents: (1) The input file, (2) The “.files” file, (3) The output file, (4) The log file.

I thankfully look forward to your consideration.
With thanks and kind regards,
Salah
Attachments
Supercell.in
Input file
(4.73 KiB) Downloaded 23 times
Supercell_files.in
".files" file
(124 Bytes) Downloaded 23 times
Supercell_out.in
Output file
(21.12 KiB) Downloaded 19 times
logSupercell.in
log file
(42.77 KiB) Downloaded 22 times

Salah
Posts: 7
Joined: Mon Oct 12, 2020 5:33 am

Re: Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell

Post by Salah » Mon Mar 29, 2021 7:32 am

Dear Dr Bernard Amadon,
It is certainly disappointing and unhelpful that you have not yet advised on solving such a present question. Your extended expertise in this field undoubtedly would have made it easy for you to simply provide a couple of sentences as a helpful guideline for solving this issue and question. It is hard to believe that after a month of posting this question and having about 700 viewers who viewed this question, it is not possible to provide a couple of sentences as a helpful guideline for solving this issue and question ! As the moderator on this question web-page, you are undoubtedly aware of this question and were receiving a request for helping in solving this issue and question. Thus, I am now removing this question and am requesting for removing its web-page.

Nonetheless, I remain thankful to the ABINIT team and cooperatively willing to provide helpful support. I wish all the team of ABINIT best wishes.

With thanks and kind regards,
Salah

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