Re: Ghost states_band structure ( No.1 ) |
- Date: 2022/10/18 17:07
- Name: Amina <aminacharef60@gmail.com>
- Dear all,
No one encountered this issue before ?
Thank you.
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Re: Ghost states_band structure ( No.2 ) |
- Date: 2022/10/18 18:05
- Name: T. Ozaki
- Hi,
Could you share the whole input file? Without knowing it, it might be difficult to see what's happening in your case.
Regards,
TO
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Re: Ghost states_band structure ( No.3 ) |
- Date: 2022/10/19 18:49
- Name: Amina <aminacharef60@gmail.com>
- Dear Professor,
Thank you for your answer. But I coudn't send it here. There is an error msg! Is there another way please ?
ERROR! Too many characters. Please write within 10000 double-byte characters
Thank you. Best regards. Amina.
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Re: Ghost states_band structure ( No.4 ) |
- Date: 2022/10/20 14:50
- Name: T. Ozaki
- Hi
>But when I add the molecule, I got some ghost states in the band structure above and below the fermi level.
Could you show us the band dispersion? How did you conclude that the states can be attributed to ghost states?
Regards,
TO
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Re: Ghost states_band structure ( No.5 ) |
- Date: 2022/10/23 04:54
- Name: Amina <aminacharef60@gmail.com>
- Dear professor,
There is the band structure and DOS of BNNT (13.0) after adsorption....> https://ibb.co/x5yh4zn
If you provide me with an address email, I will send you the whole input file, because I couldn't put here all the atoms coordinates.
Thank you so much for your help. Best regards. Amina.
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Re: Ghost states_band structure ( No.6 ) |
- Date: 2022/10/28 03:48
- Name: Amina <aminacharef60@gmail.com>
- There is the new link to the band structure and DOS of BNNT (13.0) after adsorption....> https://ibb.co/80XNRn4
Thank you.
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Re: Ghost states_band structure ( No.7 ) |
- Date: 2022/10/28 09:29
- Name: T. Ozaki
- Hi,
Please let us know which band can be regarded as the ghost states.
Regards,
TO
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Re: Ghost states_band structure ( No.8 ) |
- Date: 2022/10/31 16:44
- Name: Amina <aminacharef60@gmail.com>
- Dear professor,
I specified in red color the ghost states .....> https://ibb.co/56D5M6D Could you tell me please the reason I obtained those ghost states after adsorption? Is it related to the software OpenMX? Or something else?
Thank you. Best regards. Amina.
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Re: Ghost states_band structure ( No.9 ) |
- Date: 2022/12/03 11:17
- Name: T. Ozaki
- Hi,
Is there a possibility that the 'ghost' states can be attributed to the localized state of molecule? Could you try the Gaussian broadening method for the calculation of DOS, and zoom in the energy region? I wonder that the DOS near the Fermi level may have a small weight and be invisible in the current scale. If you do not mind, could you send me your input file to the e-mail in the thread.
Regards,
TO
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Re: Ghost states_band structure ( No.10 ) |
- Date: 2022/11/07 16:34
- Name: T. Ozaki
- Hi,
With the input file you sent me by email, I noticed that the SCF does not converge. So, I changed a couple of parameters as
scf.Mixing.Type rmm-diisk scf.Init.Mixing.Weight 0.010 scf.Min.Mixing.Weight 0.001 scf.Max.Mixing.Weight 0.200 scf.Mixing.History 15 scf.Mixing.StartPulay 10
and got the SCF convergence with v3.9. Please take a look at the DOS and band: https://www.openmx-square.org/forum/img/band.pdf
The states around the Fermi level should be attributed to those of the molecule.
Regards,
TO
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Re: Ghost states_band structure ( No.11 ) |
- Date: 2022/11/09 19:03
- Name: Amina
- Dear professor,
Thank you so much for your reply.
Could you tell me please how did you notice that the SCF didn’t converge? Did you choose a very small width for the Gaussian broadening method?
Thank you. Best regards.
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Re: Ghost states_band structure ( No.12 ) |
- Date: 2022/11/11 11:14
- Name: T. Ozaki
- Hi,
>Could you tell me please how did you notice that the SCF didn’t converge?
As explained in the manual: https://www.openmx-square.org/openmx_man3.9/node16.html one can confirm the SCF convergence in the out file as *********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** ***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -3.523169099731 SCF= 2 NormRD= 0.181517404404 Uele= -3.686855123738 SCF= 3 NormRD= 0.449067381009 Uele= -4.193062144919 SCF= 4 NormRD= 0.541215648203 Uele= -4.381387140154 SCF= 5 NormRD= 0.509921689399 Uele= -4.352426233337 SCF= 6 NormRD= 0.004026023243 Uele= -3.886371199720 SCF= 7 NormRD= 0.000838640096 Uele= -3.889312346884 SCF= 8 NormRD= 0.000420666755 Uele= -3.889396659132 SCF= 9 NormRD= 0.000241013350 Uele= -3.889362708861 SCF= 10 NormRD= 0.000573725679 Uele= -3.889427222948 SCF= 11 NormRD= 0.000000150516 Uele= -3.889316043314 SCF= 12 NormRD= 0.000000001917 Uele= -3.889316014533 SCF= 13 NormRD= 0.000000000005 Uele= -3.889316014156 SCF= 14 NormRD= 0.000000000001 Uele= -3.889316014146
>Did you choose a very small width for the Gaussian broadening method?
I used 0.02 eV for that.
Regards,
TO
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