[Wien] Studying the oxidation of metal chlorides by other metal oxides

Hello Wien2k users, If we take Li2O or CaO and react it with any rare earth chloride/actinide chloride, say CeCl3/UCl3 at high temperature in argon in a chloride environment (halide melt at 800 K), Li2O/CaO chemically reacts with UCl3 to subsequently form UO2. This has been observed

Re: [Wien] negative value of U in solids

Hello Sandeep, A negative value of U for instance occurs in Ge. I was given this article before to explain this behavior: http://www.sbfisica.org.br/bjp/files/v36_286.pdf Note that the effective U = U-J. Best regards, Michael Sluydts sandeep schreef op 8/07/2015 om 18:49: Dear users! It

[Wien] commlib error

Dear wien2k experts and users, I am using wien2k version 14.2 on a queuing system (SGE), with intel compiler 11.1, MPI libraries mpi/openmpi-1.6.3 and math libraries fftw-3.3.4. With these options I install Wien2K without any compile time error. The purpose of my calculation is to find the stable