Dear developers and users,
We would like to compute XAS spectra with the supercell core-hole (SCH) method of charged cells (by increasing/decreasing NELECT). Has anyone of you experience in this or knows of any issues combining SCH with NELECT?
Many thanks!
Supercell core-hole (SCH) calculations on charged cells (NELECT)
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eggerd
- Newbie
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- Joined: Thu Nov 21, 2019 6:23 am
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pedro_melo
- Global Moderator
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Re: Supercell core-hole (SCH) calculations on charged cells (NELECT)
Dear eggerd,
I am not aware of any issues combining both methods. Note that VASP will add a background charge to compensate for the extra charge set by NELECT, and that you will not be able to decide which exact atom is either missing or has an extra electron. Please check if this is your intended effect.
Kind regards,
Pedro
I am not aware of any issues combining both methods. Note that VASP will add a background charge to compensate for the extra charge set by NELECT, and that you will not be able to decide which exact atom is either missing or has an extra electron. Please check if this is your intended effect.
Kind regards,
Pedro