Re: [Wien] Minor loss of spin in mBJ -so -eece calculation

2016-03-25 Thread Laurence Marks
___ > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [ > l-ma...@northwestern.edu] > Gesendet: Donnerstag, 24. März 2016 21:47 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Minor loss of spin

Re: [Wien] Minor loss of spin in mBJ -so -eece calculation

2016-03-25 Thread Fecher, Gerhard
87 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [l-ma...@northwestern.edu] Gesendet: Donnerstag, 24. März 2016 21:47 An: A Mailing list for WIEN2k users Betreff: [Wien] Minor loss of spin in mBJ -so -eece calculation

[Wien] Minor loss of spin in mBJ -so -eece calculation

2016-03-24 Thread Laurence Marks
I noticed a small loss of spin in a calculation: mBJ -eece :MMTOT = 20.5 mBJ -eece -so :MMTOT = 19.94719 The right answer is 20. Is this a truncation error associated with the number of states used or an issue such as incomplete orthogonalization in the scalapack calls in lapwso -p ?