[Wien] LDA+U

Dear Wien-users, I wanted to know if it is possible to apply U in two orbitals of the same atom (for example d and f orbitals of the same atom). From the user guide and mailing list discussions it seems to be possible. But when I tried to do such a calculation I encountered the following

[Wien] LDA+U

Is your case.dmatup file void ? Did you run a complex calculation which needs case.indmc file? regards -- H. Wu Dear Wien-users, I wanted to know if it is possible to apply U in two orbitals of the same atom (for example d and f orbitals of the same atom). From the user guide and mailing

[Wien] LDA+U

Hello, Did you execute LDA+U calculation with different configuration before(e.g. single orbital u)? Maybe, case.dmat* files are damaged. please try to update them. For example, $ runsp -dm -i 1 $ runsp -orb or $ rm *.dmat* $ runsp -orb With best regards, Tomo -Original Message-

[Wien] hardware for wien2k

Comments: 1) It sounds reasonable. Get your vendor(s) to allow you to benchmark on different systems. This will not just give you ideas about comparable performance, it will tell you which ones you can trust. 2) You will get reasonably good performance for matrix sizes up to about 18K if you run