Dear Andy,
I'm sorry to confirm that there is a problem with the code for a ferromagnetic system. Thank you for bringing it up.
This issue is taken into account now, and I will let you know when the correction will be done.
Regards,
Lucas
Search found 4 matches
- Fri Apr 24, 2020 10:57 am
- Forum: Ground state
- Topic: Non Linear calculation input for ferromagnetic system
- Replies: 9
- Views: 5724
- Tue Feb 25, 2020 9:36 am
- Forum: Link to other codes
- Topic: DFPT phonon with soc problem:rhoijim must be allocated!
- Replies: 30
- Views: 66533
Re: DFPT phonon with soc problem:rhoijim must be allocated!
Dear Andy,
What I can say for sure is that the nonlinear implementation works for nspinor=1 and nsppol=1 or 2.
For now Abinit doesn't provide tools to compute Raman intensities without using DFPT...
Best wishes,
Lucas Baguet
What I can say for sure is that the nonlinear implementation works for nspinor=1 and nsppol=1 or 2.
For now Abinit doesn't provide tools to compute Raman intensities without using DFPT...
Best wishes,
Lucas Baguet
- Mon Feb 24, 2020 9:56 am
- Forum: Link to other codes
- Topic: DFPT phonon with soc problem:rhoijim must be allocated!
- Replies: 30
- Views: 66533
Re: DFPT phonon with soc problem:rhoijim must be allocated!
Dear Andy, The error you see says that in the case of non-linear computations (optdriver=5) with the "FULL DFPT" method (usepead=0) the variable "occopt" should be 1 (0 should be fine too, I think). Indeed this routine has been validated only in the case of insulators. It's true that in principle on...
- Tue Jun 18, 2019 10:21 am
- Forum: Response calculations
- Topic: DFPT
- Replies: 3
- Views: 2680
Re: DFPT
Dear wlsong, I am not an expert on Berry phase computations, but I used it a little some years ago. 1) Have you tried kptopt = 3 (instead of 2) ? By the way, I see in your input file that ngkpt = 13 13 1 , is the use of one kpoint in the third axis intended? 2) You can use an other implementation of...