[Wien] wannier functions

[Jyoti Thakur]

Thank you for kindly response.

Warm Regards
---------------
Jyoti Thakur
National Post-Doctoral Fellow,
Department of Physics & Astrophysics,
University of Delhi
New Delhi-110007, (New Delhi) INDIA

*always think +ve.*

On 28 February 2018 at 11:45, Jyoti Thakur <jyotidft at gmail.com> wrote:

> 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.
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> 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.
>
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>
> 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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