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@hupuntu ~/W/SrVO3 prepare_w2wdir W_test
elias@hupuntu ~/W/SrVO3 cd W_test
elias@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@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@hupuntu ~/W/S/W_test write_inwplot W_test
From wannier90 output W_test.wout(in Angstrom):
WF centre and spread1 ( -1.921251, -1.921251, -1.921251 )
1.65655335
WF centre and spread2 ( -1.921251, -1.921251, -1.921251 )
1.65655337
WF centre and spread3 ( -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@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@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@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
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