I do not have the full info and might have missed a few things, but:
Definitely there are a few bugs related to "qtl" in wien2k_21.
One is related to the qtl.def file, which is produced by the x_lapw script.
Please edit $WIENROOT/x_lapw.
Goto "case qtl:" and edit or replace the whole
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Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
-- Forwarded message -
From: Laurence
It sounds like you are using "run_lapw" for your calculations. This is for
non-spinpolarized cases, which is correct for many systems. If a material
is magnetic, for instance Fe, then you have to use "runsp_lapw" which will
produce up & dn spins. However, this is twice as slow.
For special
Greetings,
I’m a very new Wien2k user and I am attempting to calculate DOS and ELNES for
(mainly) transition metal oxides. I have installed Wien2k 21.1 on a single
desktop with Intel i7. It’s slow but I hope to move to an HPC system. I am
using both W2WEB and command line.
Whilst I’m getting
Dear Prof. Peter Blaha
Thank you very much for your valuable answer to me.
What kind of change do you expect ? You already have ELF=1 in the
Ce-4f region.>> I expected that the ELF of Ce atoms changes before and
after using the Hubbard parameter as the density of states of these
correlated
Send your compound along with data ( value of pressure, case.outputeos if there
is) for me.
m_jama...@yahoo.com
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Yes sir. I am able to do calculation for 0 pressure and also for other
compounds with different pressure values using the command
set_elast_pressure.But for a compound when im run the command i am
getting the error
Quoting Morteza Jamal via Wien :
Are files in the
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