One more thing: you should use the options VX_TAU and VX_TAU-TAUW only
with PBE clmsum/vrespsum (i.e., post-PBE plotting). Otherwise the plots
will be wrong.
On Fri, 12 Feb 2016, t...@theochem.tuwien.ac.at wrote:
Hi,
Concerning units, it's a mess in WIEN2k. In the file
$WIENROOT/SRC_lapw0/vxcl
Hi,
Concerning units, it's a mess in WIEN2k. In the file
$WIENROOT/SRC_lapw0/vxclm2.f (version 14)
I can see that if the keyword VX_TAU is used then the units of
tau^{KS} are Hartree/bohr^3.
However, with VX_TAU-TAUW, the units of tau^{KS}-tau^{W} are Ryd/bohr^3.
I guess that ATU and ANG should
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 r
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