Sorry, my answer was to another thread and I gave a wrong one here.
When you plot DOS or bandstructure in Ry it gives the "correct" E-scale.
No shift required.
Only when plotted in eV, all energies are with respect to EF=0.0 eV.
On 1/13/20 10:49 AM, Peter Blaha wrote:
No, neither the
Dear Peter,
Thanks for your reply, which helps me solved the problem.
But I still have one question related. Is the energy window in bandstructure
right directly? or I need to add the Ef in case.in1 to the energy window in
bandstructure to be the final correct answer?
Best,
Jasmine
From:
No, neither the bandstructure nor the DOS has the discontinuity
correction included.
At the moment there is no automatic way to correct these plots. But you
can add in the figure caption of your paper that in these plots the
discontinuity correction of x.yy eV has not been added. It is only a
Good afternoon Wien2k experts,
I am running wien version 17 (and I tried it on version 13) on an HP
Workstation unit with Ubuntu MATE 14.04.6 LTS, Desktop Environment 1.8.2.
The purpose of my calculation is to get the *Optical Properties of
Palladium, *single atom, with plots (and later on will
Dear wien2k users,
I'm trying to calculate the formation energy for RbPbI3. For that, I'm
trying to estimate the energy of PbI2 and RbI. I've already calculated the
energy for RbPbI3.
During the run_lapw step, the following error is encountered. Looking
forward to your kind help.
"hup: Command
First, using a version other than the latest version (WIEN2k 19.1) might
not be safe. You mentioned you did the scf (lapw0, lapw1, lapw2)
followed by a parallel optic calculation. If you look at the WIEN2k
updates page [1], you can see many improvements and fixes have been made
to those
You positions are wrong -- just look at them! You have PbI6 with
overlapping atoms because you have 0. for instance, and need
0..
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
Yes, the SELECT error can be due to a bad struct file:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html
You are correct to post the struct file as the problem is likely do to it.
I see
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