[Wien] Formation energy

[Xavier Rocquefelte]

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