[Wien] analysis and optimize.job

zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Donnerstag, 17. Juli 2008 10:11 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] analysis and optimize.job Thank's for reporting the MMTOT problem (it was due to incopatible :MMT and :MMTOT l

[Wien] analysis and optimize.job

Thank's for reporting the MMTOT problem (it was due to incopatible :MMT and :MMTOT labels)- (change in SRC_w2web/htdocs/utils/analyse.pl MMTOT to MMT) > about the structure after doing a volume optimization: > I think that one usually does not use the last volume of the series for > refinement

[Wien] analysis and optimize.job

Hallo Peter, I just realized that the analysis of the total magnetic moments is not shown as graph, the reason is that it is printed on the screen but MMTOT is not written to the file analyse.out (concerns the latest version, it was ok in older versions but I do not know from which version this