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## Search found 35 matches

Sun Sep 13, 2020 6:03 pm
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 1020

### Re: Negative frequency with denser q-points

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...
Sat Sep 05, 2020 9:10 pm
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 1020

### Re: Negative frequency with denser q-points

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...
Fri Sep 04, 2020 11:20 pm
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 1020

### Re: Negative frequency with denser q-points

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...
Wed Sep 02, 2020 11:39 am
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 1020

### Re: Negative frequency with denser q-points

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...
Sun Aug 30, 2020 8:24 pm
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 1020

### Re: Negative frequency with denser q-points

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...
Fri Jul 17, 2020 3:57 pm
Forum: Input file
Topic: Non Linear calculation input for ferromagnetic system
Replies: 9
Views: 706

### Re: Non Linear calculation input for ferromagnetic system

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
Sun Apr 26, 2020 9:06 pm
Forum: Input file
Topic: Non Linear calculation input for ferromagnetic system
Replies: 9
Views: 706

### Re: Non Linear calculation input for ferromagnetic system

Dear Lucas,

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

Best wishes,
Andy
Thu Apr 16, 2020 5:08 pm
Forum: Input file
Topic: Non Linear calculation input for ferromagnetic system
Replies: 9
Views: 706

### Re: Non Linear calculation input for ferromagnetic system

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
Thu Apr 09, 2020 3:31 am
Forum: Input file
Topic: Non Linear calculation input for ferromagnetic system
Replies: 9
Views: 706

### Re: Non Linear calculation input for ferromagnetic system

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

Cheers
Andy
Wed Apr 08, 2020 3:53 am
Forum: Input file
Topic: Non Linear calculation input for ferromagnetic system
Replies: 9
Views: 706

### Re: Non Linear calculation input for ferromagnetic system

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

Cheers,
Andy
Tue Apr 07, 2020 7:35 pm
Forum: Response calculations
Topic: Phonon DOS [SOLVED]
Replies: 19
Views: 1035

### Re: Phonon DOS[SOLVED]

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...
Tue Apr 07, 2020 7:11 pm
Forum: Input file
Topic: Non Linear calculation input for ferromagnetic system
Replies: 9
Views: 706

### Non Linear calculation input for ferromagnetic system

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? -------- ...
Tue Mar 31, 2020 4:35 am
Forum: Response calculations
Topic: The Raman(NLO) calculation for the ferromagnetic system
Replies: 5
Views: 648

### Re: The Raman(NLO) calculation for the ferromagnetic system

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...
Mon Mar 30, 2020 2:19 pm
Forum: Pseudopotentials and PAW datasets
Topic: Pseudopotential file pspxc not equal to input ixc [SOLVED]
Replies: 2
Views: 320

### Re: Pseudopotential file pspxc not equal to input ixc[SOLVED]

Dear Eric

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

Cheers,
Andy Hsu
Wed Mar 25, 2020 3:34 pm
Forum: Response calculations
Topic: Phonon DOS [SOLVED]
Replies: 19
Views: 1035

### Re: Phonon DOS[SOLVED]

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...
Wed Mar 25, 2020 1:48 pm
Forum: Pseudopotentials and PAW datasets
Topic: Pseudopotential file pspxc not equal to input ixc [SOLVED]
Replies: 2
Views: 320

### Pseudopotential file pspxc not equal to input ixc[SOLVED]

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...
Wed Mar 25, 2020 12:40 am
Forum: Response calculations
Topic: Phonon DOS [SOLVED]
Replies: 19
Views: 1035

### Re: Phonon DOS[SOLVED]

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...
Mon Mar 23, 2020 11:01 pm
Forum: Response calculations
Topic: Phonon DOS [SOLVED]
Replies: 19
Views: 1035

### Re: Phonon DOS[SOLVED]

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...
Tue Mar 03, 2020 4:46 pm
Forum: Response calculations
Topic: Phonon DOS [SOLVED]
Replies: 19
Views: 1035

### Re: Phonon DOS[SOLVED]

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...
Mon Mar 02, 2020 12:41 am
Forum: Response calculations
Topic: Phonon DOS [SOLVED]
Replies: 19
Views: 1035

### Re: Phonon DOS[SOLVED]

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
Wed Feb 26, 2020 3:20 am
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2634

### Re: DFPT phonon with soc problem:rhoijim must be allocated!

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...
Mon Feb 24, 2020 3:29 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2634

### Re: DFPT phonon with soc problem:rhoijim must be allocated!

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
Mon Feb 24, 2020 8:42 am
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2634

### Re: DFPT phonon with soc problem:rhoijim must be allocated!

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
Fri Feb 21, 2020 1:22 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2634

### Re: DFPT phonon with soc problem:rhoijim must be allocated!

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...
Tue Feb 18, 2020 1:00 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2634

### Re: DFPT phonon with soc problem:rhoijim must be allocated!

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...