[Wien] supplement to EFG orientation divergence in supercell calculations
Alexander Korthaus
alexander.korthaus at ac.rwth-aachen.de
Wed Feb 25 14:28:18 CET 2015
There we go, it works! Thanks a lot for your help. Meanwhile I've done the
calculations with the transposed Local Rotation Matrix on a few different
systems, and everything seems to work just fine so far.
The tensor orientations derived from supercell calculations make sense and
coincide with the ones derived from P1 calculations.
Thanks again and best regards,
Alex Korthaus
Subject:
Re: [Wien] supplement to EFG orientation divergence in supercell
calculations
Date:
Tue, 24 Feb 2015 16:12:38 +0100
From:
Peter Blaha <mailto:pblaha at theochem.tuwien.ac.at>
<pblaha at theochem.tuwien.ac.at>
Reply-To:
A Mailing list for WIEN2k users <mailto:wien at zeus.theochem.tuwien.ac.at>
<wien at zeus.theochem.tuwien.ac.at>
To:
A Mailing list for WIEN2k users <mailto:wien at zeus.theochem.tuwien.ac.at>
<wien at zeus.theochem.tuwien.ac.at>
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
GlobalCoordinate 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 <mailto:pblaha at theochem.tuwien.ac.at>
<pblaha at theochem.tuwien.ac.at> <mailto:pblaha at theochem.tuwien.ac.at>
<mailto:pblaha at theochem.tuwien.ac.at>
>
> *Reply-To: *
>
>
>
> A Mailing list for WIEN2k users <mailto:wien at zeus.theochem.tuwien.ac.at>
<wien at zeus.theochem.tuwien.ac.at> <mailto:wien at zeus.theochem.tuwien.ac.at>
<mailto:wien at zeus.theochem.tuwien.ac.at>
>
> *To: *
>
>
>
> A Mailing list for WIEN2k users <mailto:wien at zeus.theochem.tuwien.ac.at>
<wien at zeus.theochem.tuwien.ac.at> <mailto:wien at zeus.theochem.tuwien.ac.at>
<mailto:wien at zeus.theochem.tuwien.ac.at>
>
> I guess you gave the answer yourself !
>
>
>
> In SG 193 the local rotation matrices are always leaving the z axis
alongthe 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
lotof sense without the corresponding Local Rotation Matrices.
>
>>
>
>> Regards,
>
>>
>
>> A. Korthaus
>
>>
>
>> *Von:*Alexander Korthaus [mailto:alexander.korthaus at ac.rwth-aachen.de]
>
>> *Gesendet:* Montag, 23. Februar 2015 16:16
>
>> *An:* 'Wien at zeus.theochem.tuwien.ac.at
<mailto:Wien at zeus.theochem.tuwien.ac.at>
<mailto:Wien at zeus.theochem.tuwien.ac.at>
<mailto:Wien at zeus.theochem.tuwien.ac.at>'
>
>> *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 andthe 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
differentorientations 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
figureout 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:pblaha at theochem.tuwien.ac.at
<mailto:email:pblaha at theochem.tuwien.ac.at>
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>
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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: pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>
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