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
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
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
Dear Wien2k users,
I am trying to do a magnetic impurity calculation on a surface including
spin-orbit coupling.
I set the energy and charge convergence to 0.1 and 0.001, respectively. The
calculation is
well converged if magnetization is in-plane but for out of plane magnetization
it
Dear sir,
I installed the phonopy package for phonon calculation. I have used the
hexagonal ZnO structure for phonon calculation so i make a supercell
(2*2*2) and initialize the structure. after initialization it required to
find the force on the each atom so used scf2forces but it showing some
er
I have only done a few -so calculations, but from the list they seem to
lead to problems. A few suggestions:
a) Check for user error when you setup the in plane calculation. Have you
used the right symmetry reduction? This seems to be the most common issue.
b) Check that you are using the patches
Hi Prof. Marks,
Thanks for your comments. The calculation is with single impurity, so there
is no issue with FM or AFM alignment.
I also chose the magnetization such that symmetry is not broken for in-plane or
out-of-plane orientation. This particular
calculation is done with Fe impurity
The energy is not always a good measure. Do, for instance if the impurity
is atom 1,
grep :POM001DN *scf
Is this oscillating or slowly changing? Check the other terms I suggested.
N.B., remember that you have periodic continuation in the surface plane, so
unless you have a large supercell you ar
I have checked :ORB, :POM, :SPI as you suggested but case.scf doesn't seem
to have any of those listed in it (doesn't return anything). I think :ORB works
only if the calculation is done with LDA+U but my calculation is without U.
Thanks,
Fhokrul
From:
Yes. I checked and I am 99% certain that you can add -dm which will then
give this information. You may be able to see something similar by doing a
grep on :QTL001 (or another number), although that is harder to decipher.
I have noticed that with -so swinging the occupation from one d-orbital to
a
I have almost no experience with the Phonopy package, but I did some
looking into it.
What version of Phonopy are you using?
What scf2forces package are you using? I was able to get the same error
messages with the package SRC_scf2forces_old_format.tar.gz from the
WIEN2k unsupported page [ h
Dear sir,
I installed the phonopy package for phonon calculation. I have used the
hexagonal ZnO structure for phonon calculation so i make a supercell
(2*2*2) and initialize the structure. after initialization it required to
find the force on the each atom so used scf2forces but it showing some
er
Dear Gavin,
I have installed newer version of phonopy package
https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
and it required the scf2forces which i get from
http://www.wien2k.at/reg_user/unsupported/ but it showing the error, which
i have seen in
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