[Wien] Formation energy

[حسين اصغر رهنماي علي آباد]

Dear Dr. Oleg

Thank you for your reply.

Best regards,

H. A. Rahnamaye Aliabad

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Rubel, Oleg <rubelo at mcmaster.ca>
Sent: Thursday, October 2, 2025 5:22:11 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Formation energy

CAUTION: This email originated from outside the organization.

Let me add a small terminology note. These are distinct references that lead to very different energies. It is easy to mix them.
A solid -> isolated atoms: cohesive energy.
A solid -> reference constituents in their most stable phase at standard conditions: formation energy.

I hope this is helpful,
Oleg

> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> Xavier Rocquefelte
> Sent: Tuesday, September 30, 2025 5:57 AM
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Formation energy
>
>   Caution: External email.
>
> Dear H. A. Rahnamaye Aliabad
> I believe that I understand your question. First, you must consider the bulk
> phase of the element (bcc, fcc, hc ...) and use the related unit cell. Secondly,
> you must put one Atom in a large cubic supercell (10 angström for lattice
> param.) to obtain thé energy of the isolated Atom with the same functional.
> Take care of the kmesh for these two calculations (small cell = large kmesh) and
> use same RMT and RKMAX.
> best regards
> Xavier
>
>
> ----- Mail d’origine -----
> De: حسين اصغر رهنماي علي آباد via Wien <wien at zeus.theochem.tuwien.ac.at>
> À: wien at zeus.theochem.tuwien.ac.at
> Cc: حسين اصغر رهنماي علي آباد <rahnama at hsu.ac.ir>
> Envoyé: Tue, 30 Sep 2025 11:02:49 +0200 (CEST)
> Objet: [Wien] Formation energy
>
> Dear Wien2k users,
>
> For the calculation of formation energy, how to calculate the ground-state
> energies of the bulk atoms and the isolated states of atoms in the unit cell?
>
> Best regards,
>
> H. A. Rahnamaye Aliabad
>
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