Dear
*Gavin Abo *
*As you suspected, yes I have RLO for two atoms in my case.inso
filehere is my file..WFFIL4 0 0 llmax,ipr,kpot-10
1.5Emin, Emax0 0 1 h,k,l
(direction of magnetization) 2 number of
I'm not sure, but I'm thinking that error might be caused by trying to
do a spin-orbit optic calculation with RLOs. Do you have any RLOs in
case.inso, because the optic package does not work with relativistic
local orbitals (RLOs) [ http://www.wien2k.at/reg_user/limitations/ ].
On 9/25/2014 5:
Dear all,
We are trying to calculate Al NMR shifts for an intermetallic phase containing
many different Al-positions (wien2k-version 14.1). We want to compare the
calculated NMR-shifts with our experimental data. At first we did calculations
without the "-metal"-option of the NMR-modul (x_nmr_la
Dear Bing,
if you specify rhombohedral unit cell in wien2k, you in fact should specify
its
hexagonal "envelope"
see e.g. https://www.google.cz/search?q=hexagonal+rhombohedral&biw=1280&bih=
907&tbm=isch&imgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%
25252F%25252Fwww.uwgb.edu%
Dear Prof. Peter Blaha
Thank you very much for your quick and kind response...
I did the optical properties calculations with inclusion of spin orbit
interactions for HgI2 compound.as you suggested i did x kgen -p,x lapw1
-p, x lapwso -p, x lapw2 -fermi -so -p.up to this step calculation w
Hi Khan,
Look for the "iqtlsave" parameter in the Wien User Guide.
All the best,
Luis
2014-09-25 3:51 GMT-03:00 kalsoom Khan :
> Dear All
> In SCF calculation I am getting this problem, so please help
> Error in LAPW2
> 'LAPW2' - semicore band-ranges too large, ghostbands
Dear Wien2k user,
Please use the SETSTRU program from Bilbao suite of programs
(http://www.cryst.ehu.es/) to change the settings of your cell.
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Bing Zhou
Sent: Th
Dear all,
I have to transform the boracite structure in hexgonal symmetry to its
equivalent structure in rhombohedral symmetry (space group 161, R3c), otherwise
init_lapw will give extremely small RMT for B and O atoms. However, after
running "x hex2rhomb" for the conversion, it seems to only
Dear All
I am facing this problem in calculation,, so please help
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
** testerror: Error in Parallel LAPW2
with regards
Sikander___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
htt
There is a component of the force calculated as an integral over the
atomic spheres of rho_core * V_1x.
When the core charge is "zero" at RMT, this integral is considered as
"converged".
I've added a test integating this to RMT or RMT-(1 radial mesh point)
and if the difference is larger than a
Dear Wien2k mailing list,
after upgrade to Wien2k_14 I'm seeing this warning:
FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.2417
mRy/bohr
This is a monoclinic HfO2 cell, atom 1 is Hf atom (struct file
attached). I'm using the mBJ potential and I don't see this warning
during
No this sequence is not correct, although it does not explain the error
after optic -so
The correct sequence is (as you can see with w2web (except the lapwso
step, which will only be supported in the next release):
> 1. x kgen
> 2. x lapw1
> 3. x lapwso
x lapw2 -fermi -so
x optic -so
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