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Is restart needed for the final state calculation for binding energies of core levels?
Date: 2020/07/06 23:57
Name: Pavel Ondracka   <pavel.ondracka@email.cz>

Dear all,

When I run the TiC216-CH3.dat (final state) input, without the restart files from the TiC216.dat (initial state) present I end with a calculation which reaches convergence, but has a total energy of -10488.752 instead of the expected -10489.553 in http://www.openmx-square.org/openmx_man3.9/node193.html

The manual implies that the restart keyword is optional for the final state calculations, but I can't get the correct results when I start from scratch... Do I need to tweak the mixing somehow so it can find the correct value even when starting from scratch? Or what is the actual issue?

Best regards
Pavel
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Re: Is restart needed for the final state calculation for binding energies of core levels? ( No.1 )
Date: 2020/07/09 22:43
Name: T. Ozaki

Hi,

If you do not provide the restart file, you need to switch "scf.coulomb.cutoff" off.
This is because rho_f is zero resulting in zero V^P and and V^NP is only taken into account.
The long range Coulombic interaction is totally ingored due to the Coulombic cutoff technique.

I performed the following two calculations, and obtained the expected results.


With the following keywords:

scf.restart on
scf.restart.filename TiC216
scf.coulomb.cutoff on
scf.core.hole on

I got -10489.553359996646 as total energy.

With the following keywords:

scf.restart off
scf.restart.filename TiC216
scf.coulomb.cutoff off
scf.core.hole on

I got -10489.553980187460 as total energy.


Regards,

TO
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Re: Is restart needed for the final state calculation for binding energies of core levels? ( No.2 )
Date: 2020/07/10 23:13
Name: Pavel Ondracka  <pavel.ondracka@email.cz>

Thanks, it works. Just so I understand correctly, this (scf.coulomb.cutoff off) should be done also in the case when I do core-hole calculation (without the restart files from the initial state calculations) with charged system (core hole in non-metalic systems and/or molecules)?
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Re: Is restart needed for the final state calculation for binding energies of core levels? ( No.3 )
Date: 2020/07/11 08:40
Name: T. Ozaki

Hi,

As for charged bulks, a restart file has to be provided, and "scf.coulomb.cutoff" needs to be switched on as

scf.restart on
scf.restart.filename ***
scf.coulomb.cutoff on
scf.core.hole on

As for charged molecules, the long range Coulombic interaction has to be cut, leading to the following keywords:

scf.restart off
scf.coulomb.cutoff on
scf.core.hole on

Regards,

TO
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