[Wien] Querry in a resultant structure
Gavin Abo
gsabo at crimson.ua.edu
Sat Oct 28 23:14:10 CEST 2017
The spacegroup 11 struct in the post
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16619.html
is likely slightly wrong for what you want to do.
Take the AFM III picture from your link in the post
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16630.html
and compare it to the struct viewed in VESTA (attached file
NiS-MnP-afmIII.vesta).
If you rotate the view of the structure so that the a axis points down
(in the -z direction), then the AFM III and struct file pictures look
the same with the up and dn aligned along the a axis (or -/+ x directions).
The problem I see with this is that WIEN2k only allows the up and dn to
be defined in the +z direction and -z direction (or along c axis),
respectively.
WIENncm most likely could handle the up and dn along the x axis.
However, usually experience in both electronic structure theory and
programming (e.g., Fortran and C) is need to use WIENncm. Your current
question suggests you might currently lack the skills that would be
needed to use it. This is because WIENncm has very limited support [
http://susi.theochem.tuwien.ac.at/reg_user/ncm/ ]. So a user of it
needs to be able to do so with little to no help.
One solution to use WIEN2k in your case, may be to use the rotateall
function of the structeditor (refer to section 9.28 in the WIEN2k 17.1
usersguide).
Or another possible solution should be to calculate by hand what the
structure parameters would need to be after rotating the structure so
that the up and dn are aligned along the z axis.
-------------- next part --------------
#VESTA_FORMAT_VERSION 3.3.0
CRYSTAL
TITLE
NiS-MnP-afmIII
GROUP
1 1 P 1
SYMOP
0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 1
-1.0 -1.0 -1.0 0 0 0 0 0 0 0 0 0
TRANM 0
0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1
LTRANSL
-1
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
LORIENT
-1 0 0 0 0
1.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 1.000000
LMATRIX
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.000000
CELLP
5.820074 5.294696 3.632391 90.000000 90.000000 90.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
STRUC
1 Ni Ni1 1.0000 0.250212 0.999914 0.250000 1a 1
0.000000 0.000000 0.000000 0.00
2 Ni Ni1 1.0000 0.749788 0.000086 0.750000 1a 1
0.000000 0.000000 0.000000 0.00
3 Ni Ni2 1.0000 0.750247 0.500126 0.750000 1a 1
0.000000 0.000000 0.000000 0.00
4 Ni Ni2 1.0000 0.249753 0.499874 0.250000 1a 1
0.000000 0.000000 0.000000 0.00
5 S S1 1.0000 0.089864 0.750125 0.750000 1a 1
0.000000 0.000000 0.000000 0.00
6 S S1 1.0000 0.910136 0.249875 0.250000 1a 1
0.000000 0.000000 0.000000 0.00
7 S S2 1.0000 0.410140 0.250125 0.750000 1a 1
0.000000 0.000000 0.000000 0.00
8 S S2 1.0000 0.589860 0.749875 0.250000 1a 1
0.000000 0.000000 0.000000 0.00
0 0 0 0 0 0 0
THERI 0
1 Ni1 1.000000
2 Ni1 1.000000
3 Ni2 1.000000
4 Ni2 1.000000
5 S1 1.000000
6 S1 1.000000
7 S2 1.000000
8 S2 1.000000
0 0 0
SHAPE
0 0 0 0 0.000000 0 192 192 192 192
BOUND
0 1 0 1 0 1
0 0 0 0 0
SBOND
0 0 0 0
SITET
1 Ni1 1.2500 183 187 189 183 187 189 204 1
2 Ni1 1.2500 183 187 189 183 187 189 204 1
3 Ni2 1.2500 183 187 189 183 187 189 204 1
4 Ni2 1.2500 183 187 189 183 187 189 204 1
5 S1 1.0400 255 250 0 255 250 0 204 1
6 S1 1.0400 255 250 0 255 250 0 204 1
7 S2 1.0400 255 250 0 255 250 0 204 1
8 S2 1.0400 255 250 0 255 250 0 204 1
0 0 0 0 0 0
VECTR
1 -1.00000 0.00000 0.00000 0
1 0 0 0 0
2 0 0 0 0
0 0 0 0 0
2 1.00000 0.00000 0.00000 0
3 0 0 0 0
4 0 0 0 0
0 0 0 0 0
0 0 0 0 0
VECTT
1 0.250 255 0 0 1
2 0.250 255 0 0 1
0 0 0 0 0
SPLAN
0 0 0 0
LBLAT
0 1 2 3 4 5 6 7 -1
LBLSP
-1
DLATM
-1
DLBND
-1
DLPLY
-1
PLN2D
0 0 0 0
ATOMT
1 Ni 1.2500 183 187 189 183 187 189 204
2 S 1.0400 255 250 0 255 250 0 204
0 0 0 0 0 0
SCENE
-0.026724 0.999626 -0.005734 0.000000
-0.996986 -0.027070 -0.072699 0.000000
-0.072827 0.003774 0.997337 0.000000
0.000000 0.000000 0.000000 1.000000
0.000 0.000
0.000
1.000
HBOND 0 2
STYLE
DISPF 37753794
MODEL 0 1 0
SURFS 0 1 1
SECTS 96 1
FORMS 0 1
ATOMS 0 0 1
BONDS 1
POLYS 1
VECTS 1.000000
FORMP
1 1.0 0 0 0
ATOMP
24 24 0 50 2.0 0
BONDP
1 16 0.250 2.000 127 127 127
POLYP
204 1 1.000 180 180 180
ISURF
0 0 0 0
TEX3P
1 0.00000E+000 1.00000E+000
SECTP
1 0.00000E+000 1.00000E+000 0.00000E+000
HKLPP
192 1 1.000 255 0 255
UCOLP
0 1 1.000 0 0 0
COMPS 1
LABEL 1 12 1.000 0
PROJT 0 0.962
BKGRC
255 255 255
DPTHQ 1 -0.5000 3.5000
LIGHT0 1
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
26 26 26 255
179 179 179 255
255 255 255 255
LIGHT1
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
LIGHT2
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
LIGHT3
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
ATOMM
204 204 204 255
25.600
BONDM
255 255 255 255
128.000
POLYM
255 255 255 255
128.000
SURFM
0 0 0 255
128.000
FORMM
255 255 255 255
128.000
HKLPM
255 255 255 255
128.000
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