[Wien] Regarding the bond length of a molecule

Hello, running x nn for your final structure will probably be the fastest way to get the interatomic distance. Otherwise, you could export the final coordinates to some structure visualization program. Third possibilty: If you have the nice program XCRySDen installed, you can measure the

[Wien] Ls - HS

Search the usersguide for runfsm_lapw (fixed spin moment). Another way to stabilize different spin configurations is to use LDA+U with different density matrices as input and use -orbc for the first few iterations -- see the usersguide for -orbc. Stefaan Daer Wien users,

[Wien] LDA+U convergence

In general, a well-posed physical problem converges rapidly; a poorly posed one badly if at all. Most probably your system wants to be spin-polarized, or you have too few k-points, bad RMT's etc. For certain if you have large oscillations for 0.02 you have constructed the problem incorrectly --