Dear Sadhana,

the case.scf file stores the essential data for each iteration - see "WIEN2k, User's Guide". Thus, the Fermi energy of your structure is the value given in the convergence cycle. On the other hand, the case.dat file is generated when phonon calculations are performed. That is, in structures that present displacements in specific atomic sites. Its results may indicate that by causing displacements of the atoms the behavior of the structure can change.

Carlos

I apologize for the earlier confusion. Carlos Ariel Samudio Pérez Carlos Ariel Samudio Pérez. I referred to the files case.scf, case.dos1up, and case.dos1dn. From the case.scf file, I obtained a Fermi energy of 0.6497788843 Ry, while from the case.dos1up and case.dos1dn files, I obtained a Fermi energy of 0.63052 Ry. I know case.SCF file stores the essential data for each iteration, but I took the last Fermi energy from the case.SCF file. I have attached both cases.scf and case.dos1dn files.

From what I understand ... the case.in1 file automatically takes the value of the Fermi energy of the convergence cycle to then calculate the DOS. I don't understand why you have a different value than the one shown in the case.sfc file. On the other hand, if I'm not mistaken, the case.dos-dn or case.dos-up files the Fermi energy level was set to zero. What version of WIEN2k are you using?

Thank you, Carlos Ariel Samudio Pérez, for clarifying which Fermi energy we should use. Fermi energy level is set to zero in case.dos1evdn file. Additionally, the case.dos1dn and case.dos1evdn files are different.

In the case.dos1evdn file, the Fermi energy level is normalized to zero. On the other hand, the case.dos1dn file contains the density of state data without shifting the Fermi energy level to zero.

We are using wien2k_23.2 version.