SCF run in CDFT convergence

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ramanujan
Posts: 3
Joined: Mon Dec 12, 2016 12:52 am

SCF run in CDFT convergence

Post by ramanujan » Mon Dec 12, 2016 3:32 am

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.
Attachments
input.in
(7 KiB) Downloaded 144 times
LaSi3N5-Ce.out
(88.09 KiB) Downloaded 125 times

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: SCF run in CDFT convergence

Post by ebousquet » Thu Dec 15, 2016 7:39 pm

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

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