run:
x lapwdm -up -so and check the case.scfdmup file.
On 02/28/2018 11:50 AM, Md. Fhokrul Islam wrote:
Hi Prof Blaha and Wien2k users,
I am interested in calculating expectation values of different
components of spin operator for a given quantization direction for a
surface calculation.
wien2wannier in WIEN2k 16.1 might be old and buggy. Trying to get the
new versions of wien2wannier and Wannier90 working with WIEN2k 16.1
might be more challenging for you. Thus, you might have better success
in using WIEN2k 17.1, using wien2wannier from the GitHub repository [
I've changed bz_lin.f in SRC_spaghetti and it seems to solve the
problem. Please try it.
Regards
On 02/23/2018 10:42 PM, Sergio Castillo Robles wrote:
Hi, thank you for your response,
I changed the data toler value from 1.d-07 to 1.d-05 by myself, and
recompiled with ./siteconfig, R
Thank's for the nice summary. It contains a lot of hints how to proceed
and calculate the necessary quantitites.
It would be very valuable if one of the users who is interesting in
these quantities contributes his scripts/modifications/workflow to make
them generally available.
Peter Blaha
You don't need wien2wannier, this is included in WIEN2k_16, but you
still need wannier90 package.
On 02/28/2018 07:15 AM, Jyoti Thakur wrote:
Thanks for ur reply.
We are using new version of Wien2k_16.1.
on this site, *https://wien2wannier.github.io/ *already mentioned that;**
Wienwannier
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