Re: [Wien] Outputst

The reference state is always the lowest energy state at STP. Hence for Ar it is isolated atoms in the gas, O2 the molecule and Na the solid. Case.outputst has isolated atom energies, but they cannot be used for calculations of formation enthalpy etc. You have to calculate the appropriate referenc

[Wien] Outputst

Hi, the "case.outputst" file containing "TOTAL ENERGY (RYD)" for all atoms of studied compoud. So, Is it the energy of "atom" in the solid or the gaseous state? which is used to calculate the formation enthalpy or cohesive energy, respectively. ___ Wien m

Re: [Wien] Question about wave function and case.almblm file

Yes, of course, everything is multiplied by r. And consequently the density (clmsum/val) contain a r**2 factor. Am 27.04.2021 um 13:54 schrieb gutow...@agh.edu.pl: Dear Professor Blaha, thank you very much for your kind reply. That explains a lot to me. I have one additional question: case.radw

Re: [Wien] Question about wave function and case.almblm file

Dear Professor Blaha, thank you very much for your kind reply. That explains a lot to me. I have one additional question: case.radwf file contains radial wave functions, their energy derivatives and RLO. I found, that radial functions are multiplied by r. My question is whether their derivative