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> 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
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
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 ?
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