[Wien] wien2wannier interface

[Elias Assmann]

On 03/12/2015 03:14 PM, wasim raja Mondal wrote:
>               Going through the script, I found it is related with case.

Sorry, but I do not understand that.  Which script, precisely?  What is 
“case”, the Wien2k “case name”, or character case (big/little)?

Thanks,

	Elias


PS: For the reference, I tried this with a directory named “W_test” 
using the current wien2wannier version; everything seems to work fine. 
If it works for you as well, we can put this issue to rest.  The 
following is straight from my terminal:

elias at hupuntu ~/W/SrVO3> prepare_w2wdir W_test
elias at hupuntu ~/W/SrVO3> cd W_test
elias at hupuntu ~/W/S/W_test> init_w2w -b -bands 21 23 -proj V:dt2g
next is kgen
>   kgen -fbz ( 100 0 )	(13:51:57)
            1  symmetry operations without inversion
   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
  length of reciprocal lattice vectors:   0.865   0.865   0.865   4.642 
   4.642   4.642
   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           64  k-points generated, ndiv=           4           4           4
KGEN ENDS
0.003u 0.000s 0:00.00 0.0%	0+0k 0+104io 0pf+0w
>   /home/elias/wien2k/write_inwf -f W_test -bands 21 23 V:dt2g	(13:51:57)
>   write_win 	(13:51:58)
>   wannier90 -pp	(13:51:58)
0.035u 0.024s 0:00.10 50.0%	0+0k 18728+72io 53pf+0w
elias at hupuntu ~/W/S/W_test> x lapw1; x w2w; x wannier90
  LAPW1 END
9.752u 0.179s 0:09.96 99.5%	0+0k 8192+21296io 30pf+0w
W2W END
3.507u 0.012s 0:03.52 99.7%	0+0k 0+416io 0pf+0w
0.065u 0.018s 0:00.09 77.7%	0+0k 4752+488io 24pf+0w
elias at hupuntu ~/W/S/W_test> write_inwplot W_test
  From wannier90 output W_test.wout(in Angstrom):
   WF centre and spread    1  ( -1.921251, -1.921251, -1.921251 ) 
1.65655335
   WF centre and spread    2  ( -1.921251, -1.921251, -1.921251 ) 
1.65655337
   WF centre and spread    3  ( -1.921251, -1.921251, -1.921251 ) 
1.65655337
   Sum of centres and spreads ( -5.763753, -5.763753, -5.763753 ) 
4.96966010

Enter origin of spatial mesh in fractions of the  conv. unit vectors [n1 
n2 n3 ndiv]
-1 -1 -1 1
Enter endpoint on x-axis [n1 n2 n3 ndiv]
0 -1 -1 1
Enter endpoint on y-axis [n1 n2 n3 ndiv]
-1 0 -1 1
Enter endpoint on z-axis [n1 n2 n3 ndiv]
-1 -1 0 1
Enter number of mesh points, [nx ny nz]
10 10 10
elias at hupuntu ~/W/S/W_test> x wplot -wf 1; x wplot -wf 2; x wplot -wf 3
  written on 16Mar2015 at 13:52:22
0.810u 0.011s 0:00.82 100.0%	0+0k 0+128io 0pf+0w
  written on 16Mar2015 at 13:52:22
0.802u 0.019s 0:00.82 98.7%	0+0k 0+128io 0pf+0w
  written on 16Mar2015 at 13:52:22
1.000u 0.019s 0:01.02 99.0%	0+0k 0+128io 0pf+0w
elias at hupuntu ~/W/S/W_test> wplot2xsf -v
  + wplot2xsf converting 3 Wannier functions +

Will print |w(r)|^2*sgn(Re w(r)).

Reading atoms info from `W_test.struct':
    atom 1 ``Sr'', Z: 38.0
    atom 2 ``V'', Z: 23.0
    atom 3 ``O'', Z: 8.0

Read offsets: [ 3.84250188  3.84250188  3.84250188]
               [ 3.84250188  3.84250188  3.84250188]
               [ 3.84250188  3.84250188  3.84250188]
from `W_test_centres.xyz' - `W_test.wout'.

Converting WF   #3: (W_test_3.psink, W_test_3.psiarg) -> W_test_3.xsf
    reading `W_test_3.psink'
    reading `W_test_3.psiarg'

Converting WF   #2: (W_test_2.psink, W_test_2.psiarg) -> W_test_2.xsf
    reading `W_test_2.psink'
    reading `W_test_2.psiarg'

Converting WF   #1: (W_test_1.psink, W_test_1.psiarg) -> W_test_1.xsf
    reading `W_test_1.psink'
    reading `W_test_1.psiarg'
elias at hupuntu ~/W/S/W_test> ls -l W_test*.{psink,psiarg,xsf}
-rw-rw-r-- 1 elias elias 16100 Mar 16 13:54 W_test_1.psiarg
-rw-rw-r-- 1 elias elias 16307 Mar 16 13:54 W_test_1.psink
-rw-rw-r-- 1 elias elias 16792 Mar 16 13:54 W_test_1.xsf
-rw-rw-r-- 1 elias elias 16100 Mar 16 13:54 W_test_2.psiarg
-rw-rw-r-- 1 elias elias 16307 Mar 16 13:54 W_test_2.psink
-rw-rw-r-- 1 elias elias 16792 Mar 16 13:54 W_test_2.xsf
-rw-rw-r-- 1 elias elias 16100 Mar 16 13:54 W_test_3.psiarg
-rw-rw-r-- 1 elias elias 16307 Mar 16 13:54 W_test_3.psink
-rw-rw-r-- 1 elias elias 16792 Mar 16 13:54 W_test_3.xsf