Thanks again, Dr. Marks. I figured out that -in1ef means to let WIEN2k run
by default settings after my reply. I am trying to simulate EELS O K-edge
in SrTiO3 using TELNES3 bundled with WIEN2k. I might not need very high
precision, but just to see how accurate the simulation can be.
Just to check,
I use APW following the reasoning in the user guide - it converges for a
smaller RKMAX and is variationally better.
I am not an expert with TELNES, but my understanding is that things like
how core holes are treated will dominate the accuracy, plus of course any
chanelling of the high energy Bloch
Thanks, Dr. Marks. I will try -in1ef. The default case.in1 does use APW for
all orbitals, and
works for my calculation. But just from the manual only the valence d and
f-orbitals are recommended to use APW (obsolete now?). The following is the
default case.in1:
WFFIL EF=.42168 (WFFIL, WFPRI, ENF
Hi all,
I am running a calculation for SrTiO3 empty DOS using the newest version of
WIEN2k. An error I got is
Error in LAPW2
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
which occurred during the very first round when I used RKmax = 8. .scf2
file shows:
Q
My email was not completely clear. I suggest that you just use the
case.in1 that you sent without other options.
I am not clear what you are trying to do, and if you explain more
someone may be able to help. From the sounds of it you want the
unoccupied DOS to be "more accurate". What is limiting
Your linearization energies look very strange. I suggest that you use
the default case.in1 and APW (is there a reason you want to use LAPW?)
For most problems that I know of -in1new is now obsolete, replaced by
-in1ef (which is done automatically with the default case.in1). Then
just increase RKMAX
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