hello
Abinit Version : Version 7.10.5 of ABINIT
I am running a SCF run in Constrained DFT.
However, I am having issues with convergence.
The calculation is converged to the wrong state. it can be seen by checking the Mag which is around 0 instead of 1.
Also I am trying to reproduce Xavier Gonze's results on PRB paper : PHYSICAL REVIEW B 93, 155111 (2016)
Thanks for your help.
SCF run in CDFT convergence
Moderator: bguster
SCF run in CDFT convergence
- Attachments
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input.in- (7 KiB) Downloaded 297 times
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- LaSi3N5-Ce.out
- (88.09 KiB) Downloaded 282 times
Re: SCF run in CDFT convergence
Dear ramanujan,
The output you sent does not correspond to what is in your input and this output is stoped before the magnetisation is printed.
Do you want to constrain the total magnetisation to be zero, as it is in your input or constrain it to Ce atom?
Best wishes,
Eric
The output you sent does not correspond to what is in your input and this output is stoped before the magnetisation is printed.
Do you want to constrain the total magnetisation to be zero, as it is in your input or constrain it to Ce atom?
Best wishes,
Eric