[Wien] Fwd: wannier functions

[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 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.*/
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------