## can abinit do an all-electron calculation?

**Moderator:** amadon

### can abinit do an all-electron calculation?

Dear all,

Now I encounter a problem when I try to find the magnetic ground state of a material. However, The PAW PP of Abinit cannot show me the right one compare with the experiment. Since the all-electron method like Wien2k always have better performance in studying the magnetic properties, here I wanna know if there is a way to do an all-electron like calculation with Abinit? Or there is a way to improve the performance of the Abinit in studying the magnetic properties?

any helps will welcome!

Thank you.

Now I encounter a problem when I try to find the magnetic ground state of a material. However, The PAW PP of Abinit cannot show me the right one compare with the experiment. Since the all-electron method like Wien2k always have better performance in studying the magnetic properties, here I wanna know if there is a way to do an all-electron like calculation with Abinit? Or there is a way to improve the performance of the Abinit in studying the magnetic properties?

any helps will welcome!

Thank you.

### Re: can abinit do an all-electron calculation?

By the way, I have tested the energy cutoff, the kpt. And since I need to use GGA+U, I have to use the PAW method.

thank everyone for yours helps.

thank everyone for yours helps.

### Re: can abinit do an all-electron calculation?

Dear onion2440,

If you don't give more details about your system, it'll be hard to reply to you.

You could have to initialize the spinat to a much larger value than the target one, you can also increase nline and increase nnsclo to 2 (thought this will make much slower calculations, then you can set that for the first few iterations).

All the best,

Eric

If you don't give more details about your system, it'll be hard to reply to you.

You could have to initialize the spinat to a much larger value than the target one, you can also increase nline and increase nnsclo to 2 (thought this will make much slower calculations, then you can set that for the first few iterations).

All the best,

Eric

### Re: can abinit do an all-electron calculation?

ebousquet wrote:Dear onion2440,

If you don't give more details about your system, it'll be hard to reply to you.

You could have to initialize the spinat to a much larger value than the target one, you can also increase nline and increase nnsclo to 2 (thought this will make much slower calculations, then you can set that for the first few iterations).

All the best,

Eric

sorry for reply you later.

I will try it with your suggestions and will show you the results if the calculations are done.

The system is perovskite with an iron atom in it. Maybe you know that correctly predict the magnetic moments for iron is difficult for DFT codes, it's a hard work for me.

Thank you four help.

Chao Yang.

### Re: can abinit do an all-electron calculation?

Dear Eric,

I have tried your suggestions, I set a very large initio magnet moment, and also increase nline and increase nnsclo to 2.Then do the scf calculation with Abinit. However, the results are still not comparable with the Exp.

Do you know the magnetic ground state problem of HCP ion under high pressure? It's very similar with that.

Any way, thank you for your suggestions.

Best,

Chao Yang

I have tried your suggestions, I set a very large initio magnet moment, and also increase nline and increase nnsclo to 2.Then do the scf calculation with Abinit. However, the results are still not comparable with the Exp.

Do you know the magnetic ground state problem of HCP ion under high pressure? It's very similar with that.

Any way, thank you for your suggestions.

Best,

Chao Yang

### Re: can abinit do an all-electron calculation?

Dear Chao Yang,

Did you use the DFT+U to correct the d-electron self-interaction of Fe?

Which perovskite is it? I'm doing magnetic perovskites and so far it was OK for magnetism, thought the amplitude of the moment is often slightly smaller than the experimental one.

Best wishes,

Eric

Did you use the DFT+U to correct the d-electron self-interaction of Fe?

Which perovskite is it? I'm doing magnetic perovskites and so far it was OK for magnetism, thought the amplitude of the moment is often slightly smaller than the experimental one.

Best wishes,

Eric

Last edited by ebousquet on Mon Dec 17, 2018 4:48 pm, edited 1 time in total.

### Re: can abinit do an all-electron calculation?

Dear Eric,

I'm working on the magnetic perovskite with others. I'm not sure if it is problem to show it out. I'm very sorry for that. If they have any ideas ,I will let you know. By the way, I have used the DFT+U to correct the d-electron self-interaction.

Thank you,

Chao Yang

I'm working on the magnetic perovskite with others. I'm not sure if it is problem to show it out. I'm very sorry for that. If they have any ideas ,I will let you know. By the way, I have used the DFT+U to correct the d-electron self-interaction.

Thank you,

Chao Yang