However I keep getting this error information
** Error in Parallel LAPWSO when performing x lapw2 -so -dn -alm. But x
lapw2 -so -up -alm went al fine. So I keep wondering when +SO, the basis
wavefuction is a mixture of up and down compoent, and -up simulation
meaning the calculation of total
I don't know why you get
Error in Parallel LAPWSO
when doing a SEQUENTIAL run ?
Look into your scf-run (case.dayfile or :log file). You will se that you
were running lapw2 with -dn -so
No, we do not calculate the total angular momentum, you would have to
construct this yourself from the
Thank you very very much! It really helps a lot!!!
2014-11-20 16:14 GMT+08:00 Peter Blaha pbl...@theochem.tuwien.ac.at:
I don't know why you get
Error in Parallel LAPWSO
when doing a SEQUENTIAL run ?
Look into your scf-run (case.dayfile or :log file). You will se that
Dear Prof.Pr. Blaha, Dear Wien2k users
I have few basic fallowing queries about the spin orbit interactions in
wien2k.
I am trying to understand about How spin orbit interactions or coupling
effects were taken in to account in wien2k code for calculating the band
structure and optical
Did you look at the notes in http://www.wien2k.at/reg_user/textbooks/ ,
particularly those by P. Novak?
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor,
Hey, guys:
I have a question about the MSR1a calculation. Earlier, I did a fix spin
momentum calculation. As Peter mentioned, runfsm_lapw doesn't have a support
for -min flag so that it won't stop according to the force convergence we gave
it. But just due to this issue, I achieved a extremely
The stopping criterion for MSR1a is in fact in the 1st line of case.inM, it
is not what is in -fc (at least at the moment)
This might be something appropriate to change at some stage.
On Thu, Nov 20, 2014 at 2:15 PM, Hu, Wenhao wenhao...@uiowa.edu wrote:
Hey, guys:
I have a question about
Hi, Prof. Laurence:
Actually I did have set the first line of inM file to 0.01 mRy/a.u.. And this
problem still shows up, is there any other possible mistakes I made? Or is
there a method to ignore the stopping criterion in runsp_lapw? Then, I can
decide when to stop by myself maybe.
Best,
Which version are you using? In earlier versions is was possible that MSR1a
stopped prematurely if the energy appeared converged, but I believe that
was cured. Otherwise I do not have enough information to comment.
On Thu, Nov 20, 2014 at 2:44 PM, Hu, Wenhao wenhao...@uiowa.edu wrote:
Hi,
Hi, Prof. Laurence:
The version I'm using is wien14. So it should not be this issue. Do you think
which file may give your more information to locate the problem? BTW, the case
I'm looking at is a 2x2x2 3c Silicon Carbide supercell with a substitutional
nickel in the center. The replaced atom
Maybe try running as (after changing to MSR1a)
runsp_lapw -p -cc 0.0001 -ec 0.0001 -NI
If that still stops, send me (private email) the :log file, case.dayfile
and case.scf .
N.B., for a force of 1mRyd/au the positions of the atoms will be accurate
to about 0.1 au (rough number as an
Aha! Unfortunately that won't work as the name is hard coded into
initatoms.f in SRC_mixer. You have to change that as well. (I am cc'ing the
list so other OSX people know.)
Since Peter does the overall code management, I am going to leave it to him
on how to handle the general upper/lower case
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