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<p>Dear Dr. Oleg</p>
<p>Thank you for your reply.</p>
<p>Best regards,</p>
<p>H. A. Rahnamaye Aliabad</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Rubel, Oleg <rubelo@mcmaster.ca><br>
<b>Sent:</b> Thursday, October 2, 2025 5:22:11 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Formation energy</font>
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<div class="PlainText">CAUTION: This email originated from outside the organization.<br>
<br>
Let me add a small terminology note. These are distinct references that lead to very different energies. It is easy to mix them.<br>
A solid -> isolated atoms: cohesive energy.<br>
A solid -> reference constituents in their most stable phase at standard conditions: formation energy.<br>
<br>
I hope this is helpful,<br>
Oleg<br>
<br>
> -----Original Message-----<br>
> From: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> On Behalf Of<br>
> Xavier Rocquefelte<br>
> Sent: Tuesday, September 30, 2025 5:57 AM<br>
> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
> Subject: Re: [Wien] Formation energy<br>
><br>
> Caution: External email.<br>
><br>
> Dear H. A. Rahnamaye Aliabad<br>
> I believe that I understand your question. First, you must consider the bulk<br>
> phase of the element (bcc, fcc, hc ...) and use the related unit cell. Secondly,<br>
> you must put one Atom in a large cubic supercell (10 angström for lattice<br>
> param.) to obtain thé energy of the isolated Atom with the same functional.<br>
> Take care of the kmesh for these two calculations (small cell = large kmesh) and<br>
> use same RMT and RKMAX.<br>
> best regards<br>
> Xavier<br>
><br>
><br>
> ----- Mail d’origine -----<br>
> De: حسين اصغر رهنماي علي آباد via Wien <wien@zeus.theochem.tuwien.ac.at><br>
> À: wien@zeus.theochem.tuwien.ac.at<br>
> Cc: حسين اصغر رهنماي علي آباد <rahnama@hsu.ac.ir><br>
> Envoyé: Tue, 30 Sep 2025 11:02:49 +0200 (CEST)<br>
> Objet: [Wien] Formation energy<br>
><br>
> Dear Wien2k users,<br>
><br>
> For the calculation of formation energy, how to calculate the ground-state<br>
> energies of the bulk atoms and the isolated states of atoms in the unit cell?<br>
><br>
> Best regards,<br>
><br>
> H. A. Rahnamaye Aliabad<br>
><br>
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