[Wien] Fwd: wannier functions

[Gavin Abo]

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;
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> 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.
>
>
> 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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