[Wien] the total energy from GGA+U calculations

2012-12-13 Thread Rolando Larico Mamani
Dear wien2k users, Can we reliable in the total energy from GGA+U calculations to obtain the formation energies? With regards, -- Rolando L. Mamani Universidade de S?o Paulo S?o Paulo-SP, Brasil. This message was sent using

[Wien] the total energy from GGA+U calculations

2012-12-13 Thread f.t...@pci.uzh.ch
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121213/b293e575/attachment.htm

[Wien] iter. diag and scratch files

2012-12-13 Thread Francisco Garcia
Dear users, I am running iterative diagonalization calculations on very big slab at a shared user computational facility. At the end of each run (the max runtime is 48 hours) , I delete the scratch directory (whether or not the job is converged). When I re-start the run, I create a new scratch

[Wien] iter. diag and scratch files

2012-12-13 Thread Peter Blaha
I don't know how many cycles you get in 48 h. Usually one can use iter.diag without restarting it for quite some time. I usually restart it (i.e. making a full diagonalization) only once in a normal scf-cycle (usually after the first big changes are over), an in a structural optimization also