[Wien] Fwd: wannier functions

[Jyoti Thakur]

Thanks for ur reply.

We are using new version of Wien2k_16.1.

on this site, *https://wien2wannier.github.io/
<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.*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180228/b47b38bf/attachment.html>