subject:"\[Wien\] Total magnetic moment non\-integer \?\?\!"

Re: [Wien] Total magnetic moment non-integer ??!

2017-09-12 Thread Fecher, Gerhard

eter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Dienstag, 12. September 2017 16:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Total magnetic moment non-integer ??! There was lots of discussions recently about magnetic moments on the list. Most likely your calculation is not fully

Re: [Wien] Total magnetic moment non-integer ??!

2017-09-12 Thread Peter Blaha

There was lots of discussions recently about magnetic moments on the list. Most likely your calculation is not fully converged. What is grep :MMT *scf Is it completely constant at the end ? grep :DIS *scf Continue with runsp with a better -cc value On 09/12/2017 03:34 PM, mostefa