Dear Dr. Oleg Thank you for your reply.
Best regards, H. A. Rahnamaye Aliabad ________________________________ From: Wien <[email protected]> on behalf of Rubel, Oleg <[email protected]> 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 <[email protected]> On Behalf Of > Xavier Rocquefelte > Sent: Tuesday, September 30, 2025 5:57 AM > To: A Mailing list for WIEN2k users <[email protected]> > 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 <[email protected]> > À: [email protected] > Cc: حسين اصغر رهنماي علي آباد <[email protected]> > 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 > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail- > archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
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