ABINIT Discussion Forums

Hi Yes the DFPT method is not using a supercell technique directly, but the DFPT phonon calculation is to construct a set of Finite-wave-vector phonon calculations on the q-grid and use the discrete Fourier transform to gain the IFC in the real space to get the Phonon dispersion. So it doesn't matte...

Hi In my experiment, I think the 12x12x12 is too big for q-grids since the 12x12x12 q-points equal to generate 12x12x12 supercell's force constant. It's not surprising that the calculation will be expensive. I suggest you use the 2x2x2 at begin. If you want to check the convergence of the result, th...

Hi
I wonder What's the k grid you use to generate phonon wavevectors?
I have been calculated some low symmetry system but haven't seen such many wavevectors yet.

Andy

Dear Lucas, Okay. Anyway, thanks for the help and the info. Hope this issue will make Abinit better. I am looking forward! I also want to mentioned that for a response function run, spinmagntarget is required to be 0.0d0 or the default value. this issue also interrupt me when I try to do the calcula...

Dear Lucas,

Thanks for the info.
So, seems like the magnetism system (At least ferromagnetic) with non-linear implementation is not available yet?
Or is there another way to achieve the such calculation?

Best wishes,
Andy

Dear Eric,
I use the FULL DFPT which is the new implementation.
I have read slide just after it was uploaded. That's why i use the "FULL DFPT" since it says that it can deal the magnetism system.(slide 19)
and i met the problem i mentioned before.

Regards,
Andy

Dear Eric, Yes I got the error message for dataset 5,6,7 which is the non-linear response part. I have done a lot research and seems like the DFPT doesn't support the SOC. But for my calculation, I haven't turn on the SOC yet (nspinor). I just want to do the ferromagnetic calculation with DFPT but i...

Hummm, looks strange in my case it is running without problem with the 8.10.3. Sounds like there are flags that might be conflicting in your case. Do you mind to show your input? Hi, here is my input. I am running this job in abinit 8.10.3 I was using LDA psp8 for the calculation, but I think the p...

For the FM, you could switch to metallic occupation (and putting a small tsemar if insulating) as stated in the post you mention, did you try it? Yes i have tried this way at first. but seems like the code won't let me do the calculation. It's sending the ERROR message: chkint_prt: ERROR - Context:...

Dear Eric, Thanks for the reply. Sorry, I was busy from another project recently so i haven't do many tests, but there is still some progress and will be take on later. The system i am running is a monolayer CrI3 , my system is well converge during ground state and relaxation. The only thing might c...

Dear Eric,

Thanks for the advise , i was trying to tune the mixing parameters and see the results.
It doesn't seems to be better while doing perturbation. I will keep trying on this.

BTW, I was wonder is there any tip for setting these kind of parameters?

Regards,
Andy

Hi, you can check the information here

https://docs.abinit.org/topics/spinpolarisation/

and also there is an tutorial about spin in the website.

Regards,
Andy Hsu

Dear mverstra Thanks for the reply I am pretty sure that my system in insulating ( I have the reference and my own calculated band structure) and i have used the spinmagtarget as well. As i mentioned in the topics , i got the ERROR message when using spinmagtarget > 0 --- !ERROR src_file: m_chkinp.F...

Thanks for the reply I am using the latest public branch 8.10.3 . I have tried to run the jobs with occopt 1 and it sends the ERROR --- !ERROR src_file: m_chkinp.F90 src_line: 2012 mpi_rank: 0 message: | This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2 in which the occup...

Dear all, Some comments... * DFPT+PAW+U is not guaranteed, especially in 8.10.3. This is an on-going development... that will be better in v9.0 (january). * The warning "The matrix seems to have high value!" is just a warning. It means -- as explained -- that the PAW datasets is a bit hard to conve...

Dear Abinit users, I was trying to performing the FULL DFPT calculation to get the Raman tensor for some ferromagnetic system. In my experiment , I let the code determine the total spin-polarization, by using a metallic value for occopt(e.g. 4 7) But in the calculation i got the ERROR message: chkin...

Dear Eric, Here is the WARNING massage i got pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 64 components have a value greater than 50.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector fu...

Hello Yang,

I met the same problem when i doing the FULL DFPT calculation with PAW-PP
I wonder if anyone have an idea how to fix this problem without change the PP-file(since i want to do the DFT+U+DFPT,so i need to use the PAW-PP for my calculation)

Best wishes,
Andy