Dear QE users, My first post on this list! Given the daily flow of messages, I'm glad to see that this is an active community!
I'm trying to setup a simulation of a system containing iron. In order to do it, first I'm first testing the dimer and bulk, in order to see if they are being calculated correctly. I'm using the Fe.pbe-nd-rrkjus.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-nd-rrkjus.UPF> pseudo from the online database, with a 3d74s1 valence configuration and +1 magnetization. I've obtained a dimer equilibrium bond length of 2.05 angstroms (experiment: 2.02) and a vibrational frequency of 330 cm^-1 (experiment: 300). I'm happy with these results! Using another DFT code (OpenMX), also with GGA, I've obtained 2.10 angstroms for the equilibrium bond length and also 330 cm^-1 for the vibrational frequency. What puzzles me is the system magnetization. These are the results I'm getting (in units of Bohr mag.): Openmx - scalar relativistic: 6.62 Openmx - full relativistic, non collinear: 6.86 Quantum Espresso - : 7.14 Theoretical DFT literacy values: 6.00 Experiment: 6.5 +/- 1 My question: shouldn't those numbers be integers? If so, what could be causing this? Any information you need, just ask. Thank you! -- Giovani M. Faccin -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110211/7bf35850/attachment.htm
