Dear Prof.Peter Blaha
Thank you very much for your quick response...
I fallowed the suggestion that you have given...my problem calculation
of DOS with inclusion of spin orbit interaction solved but optical
properties calculation with spin orbit interaction giving the
fallowing error...
when I
Dear All
In SCF calculation I am getting this problem, so please help
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
** testerror: Error in Parallel LAPW2
with regards
KKhan
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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
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
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 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
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 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+rhombohedralbiw=1280bih=
907tbm=ischimgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%
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
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
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