I guess the confusion comes from our non-standard printout of the matrices,
where columns and rows are interchanged. You need to transpose or apply the
vector from the "other side".
Consider 123.outputs:
ATOM: -1
Al operation # 1 1
Al operation # 7 m n y
pointgroup is m (neg. iatnr!!)
axes should be: m n z
z-rotation vector: 0.0000 1.0000 0.0000
y-rotation vector: 0.0000 0.0000 0.0000 0
LOCAL ROT MATRIX: NEW OLD
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
The interpretation of these lines are:
There is a mirror plane normal to y.
However, in the local coord. the mirror should be normal to z
x(global) R = y(local)
y(global) R = z(local)
z(global) R = x(local)
Thus when your EFG points into "x(local)", it is acutally the global z
direction.
You can see the same for atom 6:
ATOM: -6
Al operation # 1 1
Al operation # 13 m n -110
pointgroup is m (neg. iatnr!!)
axes should be: m n z
z-rotation vector: -1.0000 1.0000 0.0000
y-rotation vector: 1.0000 0.0000 0.0000 0
LOCAL ROT MATRIX: NEW OLD
0.0000000-0.7071068-0.7071068 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068 0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000
where z(global) is also x(local) and
(-110)(global) is z(local).
Am 24.02.2015 um 12:48 schrieb Alexander Korthaus:
Dear Mr Blaha,
thank you for your quick response. Please correct me if I’m wrong, but
according to the efg2 paper by Cottenier and Koch one is supposed to multiply
the EFG Main Directions
given in the Local Coordinate System by the _inverse _Local Rotation Matrix
from the struct file in order to get the Main Directions in Wiens Global
Coordinate System. If I
do that for SG-139 for the two Aluminum sites, it results in Vzz Main
Directions parallel to c for both sites. If I do the same procedure, for
instance, for Atom Al1 in
SG-123, it results in a [0 1 0] direction for Vzz. The LRM from the struct file
for Al1 is [0 1 0;0 0 1;1 0 0]; the corresponding inverse LRM is [0 0 1;1 0 0;0
1 0]. This
Matrix multiplied by the Vzz direction in the Local Coordinate System, which is
[1 0 0], yields the vector [0 1 0]. I always thought that I was already done at
this point
and that the main directions are comparable for both structures. Do I need to
take an extra step and consider the direction modifications from the outputs
file in order to
make the MDs in the Global Coordinate System comparable?
I’m sorry that it’s taking me so long to get it.
Thanks for your help,
best regards
Alex Korthaus
*Subject: *
Re: [Wien] supplement to EFG orientation divergence in supercell calculations
*Date: *
Mon, 23 Feb 2015 18:09:01 +0100
*From: *
Peter Blaha <[email protected]> <mailto:[email protected]>
*Reply-To: *
A Mailing list for WIEN2k users <[email protected]>
<mailto:[email protected]>
*To: *
A Mailing list for WIEN2k users <[email protected]>
<mailto:[email protected]>
I guess you gave the answer yourself !
In SG 193 the local rotation matrices are always leaving the z axis along the
crystallographic c axis.
In SG 123, however, you have different loc.rots, which interchange x and z.Thus
some of the EFGs
point into the local x-direction, which is the global z anyway. You need
toconsider for each site
the corresponding local rotatation matrix.
Check case.outputs (bottom), where it tells you also how the directions
aremodified because of some
highest symmetry element showing into x.
Am 23.02.2015 um 17:02 schrieb Alexander Korthaus:
I forgot to include the struct files. EFG orientations do not make a lot of
sense without the corresponding Local Rotation Matrices.
Regards,
A. Korthaus
*Von:*Alexander Korthaus [mailto:[email protected]]
*Gesendet:* Montag, 23. Februar 2015 16:16
*An:* '[email protected]
<mailto:[email protected]>'
*Betreff:* EFG orientation divergence in supercell calculations
Dear colleagues,
I’m having a problem calculating the absolute EFG tensor orientations of BaAl4
in its original structure (spacegroup 139), a supercell (spacegroup123, a‘ =
2a) and in its
original structure with no symmetry (P1). While the resulting EFG orientations
are comparable and seem to make sense for the original structure and the
equivalent cell in
P1, EFG orientations obtained from supercell calculations turn out to point in
quite different directions. In SG-139 Vzz points along the crystallographic
c-axis for both
of the two inequivalent Aluminum sites. In SG-123 however, two different
orientations of Vzz are found for the Aluminum atoms, one pointing along and
one perpendicular to
the c-axis. I’ve experienced this behaviour for quite a few different
structures and lattices besides BaAl4. It is always the supercell calclulations
showing the ‚wrong‘
EFG directions. I attached two files to this email, each showing the
lastiteration step from the scf file for the original structure (SG_139.txt)
and the superstructure
(SG_123.txt). I would appreciate it a lot if anyone could help me figure out
what I’m doing wrong.
Thanks in advance,
best regards,
Alex Korthaus
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-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email:[email protected] <mailto:[email protected]>
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: [email protected]
-----------------------------------------
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