Hello Wien2k users,
Orbital-projected DOS is stored in the files case.dos1, case.dos2... and
in case.dos1eV, case.dos2eV...
Are the values in these files absolute ? For example if I calculate
several cases with various settings (simple, spin-polarized, -orb,
spin-orbit etc) can the values
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It does not work that way and you should (CAN) NOT do that.
(At present you can add only ONE local orbital, so you cannot include 2p and 3p
and 4p
simultaneously.)
These states would be so sharp, that you would miss them in a DOS plot anyway.
You can get their energy from the scf file and
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The values are absolute in states/energy/unit cell.
*
I.e. The DOS between a fcc (1 atom) or an hcp (2 atoms) cell is approximately
by a factor of two different, as its integral covers N or 2N electrons.
Am 09.12.2011 10:14, schrieb Lukasz
Your compiler should understand INCLUDE, but obviously does not for
some reason. This is not a problem with Wien2k, rather with something
else in your system.
Add -I$(INCLUDE) to your compilation options for Wien2k, or
-I/opt/intel/mkl/8.0.1/include. You can either do this using
.siteconfig or
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