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.*/
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