[Wien] Energy density units in r2v file

Nikola Novakovic novnik at vinca.rs
Fri Feb 12 10:38:49 CET 2016


Hello everybody,

just to be sure, which units are used for TAU (and TAUW) in r2v file output
from lapw0?
According to UG, the units for energy density should be Ryd/bohr^3? Also,
does ATU/ANG flag in in5 file in any way change units if r2v file with
TAU(-TAUW) data is passed to lapw5 as input in r2v file (since lapw5 does
not know the type of data and their units)?

To my knowledge, r2v file contain only spin-up data, even in non spin
polarized case? So every output should be multiplied by two?

Thanks in advance,

----------------------------------------------------------
Novakovic Nikola
Laboratory for Nuclear and
Plasma Physics
VINCA Institute of Nuclear Sciences
POB 522, 11001 Belgrade
Serbia
Phone: +381 11 3408 610
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