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 [
https://github.com/wien2wannier/wien2wannier ], and Wannier90 [
http://wannier.org/download.html ]. As was mentioned before, the
wien2wannier that comes with WIEN2k 17.1 contains the wrong version of
the write_inwf_lapw file, such that you have to use the one from the
GibHub repository [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16927.html
].
On 2/27/2018 11:15 PM, 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 2.0.0 is included in the WIEN2k_16.1
<http://susi.theochem.tuwien.ac.at/reg_user/updates/> distribution; to
use it, simply install the latest Wien2k version.
Wien2wannier-specific documentation is included in |SRC_w2w/|.
Please help us to properly resolve this problem.
Dear WIEN2k users,
We are running the test calculations for GaAS - Wannier functions as
mentioned on Wien2k tutorials/youtube.
We have followed all steps as shown in youtube video.
We have reached on the step;
init_w2w
continue with wannier90 or restart with kgen? (c/r)
r
next is kgen
> kgen -fbz (13:03:34)
1 symmetry operations without inversion
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
0
length of reciprocal lattice vectors: 1.019 1.019 1.019 0.000
0.000 0.000
Specify 3 mesh-divisions (n1,n2,n3):
8 8 8
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
0
512 k-points generated, ndiv= 8 8 8
KGEN ENDS
0.0u 0.0s 0:07.48 0.0% 0+0k 0+696io 0pf+0w
-----> check wann.klist for generated K-points
-----> continue with findbands or execute kgen again (c/e)?
c
> write_inwf -f wann (13:03:45)
++ write_inwf using wann.struct ++
Atoms found:
1 Ga Z=31.0 pos= 0.000 0.000 0.000 locrot= 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
2 As Z=33.0 pos= 0.250 0.250 0.250 locrot= 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
+ `wann.inwf' already exists, press Ctrl-D now to keep it +
> minimal and maximal band indices [Nmin Nmax]? 11 18
> next proj. (8 to go; Ctrl-D if done)? Ga:s,p
added 4 projections: 1:s,px,py,pz
> next proj. (4 to go; Ctrl-D if done)? As:s,p
added 4 projections: 2:s,px,py,pz
--> 8 bands, 8 initial projections
+ updated `wann.inwf' -- do not forget to change `win' file, if
necessary +
-----> check wann.inwf for bands, ljmax and projections
-----> continue or execute write_inwf again (c/e)?
c
> write_win (13:04:08)
-----> check wann.win for relevant options (disentanglement?)
-----> continue with nnkp or execute write_win again (c/e)?
c
-----> wannier90.x -pp computes kmesh...
> wannier90 -pp (13:04:10)
/home/manish/program/WIEN17/wannier90: line 167: wannier90.x: command
not found
0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w
*error: command /home/manish/program/WIEN17/wannier90 -pp failed*
Please help us to resolve this problem.
Warm Regards
---------------
Jyoti Thakur
National Post-Doctoral Fellow,
Department of Physics & Astrophysics,
University of Delhi
New Delhi-110007, (New Delhi) INDIA
/*always think +ve.*/
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