 Re: How to find the total energy after the structure relaxation ( No.1 ) |
- Date: 2024/09/10 16:01
- Name: Naoya Yamaguchi
- Hi,
The `md` file includes such information, and you can use OpenMX Viewer to show it.
https://www.openmx-square.org/openmx_man3.9/node22.html
Regards,
Naoya Yamaguchi
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| Re: How to find the total energy after the structure relaxation ( No.2 ) |
- Date: 2024/09/12 10:11
- Name: Kieran <skn_neu@hotmail.co.uk>
- Dear Naoya,
Thank you for the reply.
I wonder which keyword indicates the total energy of the system after the structure relaxation.
Is it 'Utot.' or 'Enpy.' in the <seedname>.out file?
Kind regards,
Kieran
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| Re: How to find the total energy after the structure relaxation ( No.3 ) |
- Date: 2024/09/13 03:05
- Name: Naoya Yamaguchi
- Dear Kieran,
You can find the following note in `out` files.
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW+Uch
Uele: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
UvdW: semi-empirical vdW energy
Uch: penalty term to create a core hole
UpV: pressure times volume
Enpy: Enthalpy = Utot + UpV
(see also PRB 72, 045121(2005) for the energy contributions)
Regards,
Naoya Yamaguchi
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How to find the total energy after the structure relaxation