ABINIT Discussion Forums

Dear Eric,

Thanks for helping report the issue. I look forward the upcoming update.

Best wishes,
Andy

Dear Eric, I have tested the nbands from 35 to 95 with 10 nbands increase every time. Seems like the issue still remains. Also, I have tested the relativity high energy cutoff with the PAW dataset (up to 45 Ha with pawecutdg=90) The problem still exists. And there is something that might help. I jus...

Dear Eric, Some update.. Same divergence happened even when I use the Atomic PAW from GPAW https://wiki.fysik.dtu.dk/gpaw/setups/setups.html So I think this might be the bug for the PAW+DFPT calculation? However, In another case SnO2 rutile, the PAW + DFPT working well. So, form my perspective, eith...

Dear Eric, No matter I use high or low tsmear (0.0001 to 0.1). the divergence will happened. Also, I have tried the GBRV PAW data set before, but the GRBV PAW data set doesn't include the spin polarize info in their dataset, so I wonder if that may cause the problem? All the ground state converged h...

Dear Eric, Sorry for the late response. Thanks for suggesting that the tsmear might be large for my calculation. However, the divergence also happened when I use the occopt=1 with spinmagntarget = 0 to define the AFM polarize for my system. I wonder if it is the PAW's problem or there are some sort ...

Dear Users,

I also met this problem in 9.2.1 version.
Is this still an issue?

Regards,
Andy

Dear Eric, The system is CrI3 monolayer but the error is the same, which is the weird divergence when doing perturbation. I have test for both GGA and LDA with JTH-LDA-atomicdata-1.1 I have no idea what is causing the problem. Here is my input (I was still using the files file in 9.2.1 LUL) In my in...

Hi,

I met the same problem in the latest product version 9.2.1
Is there any suggestion or information about this error?
I was using the newest JTH PSP from the Abinit site.

Regards,
Andy

Dear Lily you can grep the eigenvector with the corresponding mode and use xcrysden or VESTA to check the vibration mode. In my experiment, LDA usually perform better with DFPT method (I have no idea why is that a case...) So it's not surprising that you said changing to LDA will fix the negative fr...

Dear Lily, If the negative frequency is happened at gamma point and you have tested most the converge variables, It might mean that the system is not stable under GGA. The force I mean is that the force acting on each atom. In particular case, reading the force may find something interesting. Have y...

Dear Lily, Here is few comment and question... 1, which q-point you get the negative frequency? One thing you can do is to print out the phonon eigenvector to see which kind of vibration cause the negative frequency (with q-vector, it usually hard to distinguish the vibration symmetry, but still wor...

Dear Lily, You should grep the frequency from the DFPT calculation at each q-point (the abinit output, not the anaddb output) If you are on the linux you can use command to get the frequency calculated form the DFPT at each point: $grep -A 3 cm 'your_result'.out The converge of the vacuum layer shou...

Dear lilymali03, Here is my suggestion. in anaddb files, test the phonon dispersion with the variable rifcsph. The variable decide the Radius of the Interatomic Force Constant sphere. If you use the denser q-point, the short range force range is larger. Which might cause some sort of mistake. But th...

Dear all,

Another question I wonder,
Is that means it is impossible to calculate the non-linear properites within DFPT method?
or I can just use occopt = 1 for metal? I think it makes wrong since i can not define the fermi level well.

If there are some advise I will be thankful.

Regards,
Andy

Dear Lucas,

Thanks for the info. I'll wait for the good news.
You guys are doing amazing job.

Best wishes,
Andy

Dear Eric,

I see. it's unfortunate to know that FM case cannot be done...
Hope that spinmagntarget correction will be include in the future. (or the metallic occupation)
I'll wait the comment form Lucas.

Regards,
Andy

Ok. I think i will just wait for the good news
Hope that everything is alright.

Cheers
Andy

Dear Eric,
Thanks for the reply.
I am looking forward it!
I wonder if there is any other way to set the spin without using spinmagntarget?

Cheers,
Andy

Hi...just some comment and different view I cannot tell if your idea is correct since i am not familiar with the PDOS calculation. But i think you can do the simple test by using the small grid to prove your point. Actually I think that the much lower frequency states is not causing by the missing N...

Dear Abinit users The new implementation of DFPT for non-linear response (usepead = 0) works for collinear spin polarized system. but in the test file, all the test of this implementation use the variable spinmagtarget=0. I think for that case, the system must be Anti-ferromagnetic, right? -------- ...

Use spinmagtarget, it's easiest. Do you confirm your system is insulating? Otherwise there is no point... Hi I just noticed that abinit release the new version. Just wonderIng is there any other sight or solution to the problem I met? I haven’t try the new version(9.0) yet But I want to make sure i...

Dear Eric

Thanks for the info.The calculation successes and work perfectly,.

Cheers,
Andy Hsu

Hi From my experience, the ngkpt in the main run is okay if it is commensurate to the q-grids. if you want to use the fine k-grid with only 2x2x2 q-grid, I suggest to use integral multiple ngkpt of the q-grids or it might cause the numerically error.(Image that the q-point is not on the k-grid, so t...

Hi I was doing some simple test with ABINIT8.10.3 and using the ONCVPSP-PW-PDv0.4 pseudo potentials https://github.com/abinit/pseudo_dojo/tree/master/pseudo_dojo/pseudos And in my calculation, the code says that --- !WARNING src_file: m_pspini.F90 src_line: 1088 message: | Pseudopotential file pspxc...

Hi Yes the qph1l list of qpts doesn't need to match the the main run, but the anaddb input ngqpt need to be the q-grid you use. Once you have the information at the q-grid, the rest of the phonon dispersion can be form by the Fourier transform. so you can choose any path in the Brillouin zone to for...