initso_lapw should reduce the symmetry operations to 16, not 12 (if M=
0 0 1). It makes cubic --> tetragonal
Unfortunately, a quick test shows that in *outputsymso theta and phi
is wrong and thus it reduces to a wrong symmetry.
I'll debug it as quick as possible.
Peter
Am 26.11.2024 um 16:03 schrieb Stefaan Cottenier via Wien:
Dear WIEN2k community,
I am struggling with lapwdm, for calculating the orbital magnetic
moment. This feature worked fine many years ago, but I am not able to
get it working right now.
Tests are done with WIEN2k 23.2, not with the current version (not
available on the resources to which I currently have access). But I
guess this does not matter for this test.
bcc Fe is the test case:
blebleble s-o calc. M|| 0.00 0.00 1.00
B 1 229
RELA
5.410352 5.410352 5.410352 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Fe1 NPT= 781 R0=.000050000 RMT= 2.19000 Z: 26.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
Initialization:
init_lapw -prec 1 -rkmax 7.5 -numk 8000
init_so_lapw
In the latter step, all defaults were accepted and symmetso was allowed
to run. It reduces the number of symmetry operations from 48 to 12.
There are several ‘warnings’ in case.outsymso, but I guess these are
normal and indicate the 36 symmetry operations that are eliminated.
The case is run by:
runsp -so -cc 0.00001
and converges in 12 iterations, without problems.
I then prepare the following case.indmc file:
-12. Emin cutoff energy
1 number of atoms for which density matrix is
calculated
1 4 0 1 2 3 index of 1st atom, number of L's, L1
1 3 r-index, (l,s)index
This should give the orbital contribution to the orbital moment for the
s, p, d and f orbitals of the iron atom (not all of them relevant for
this element and this property, I know).
When running lapwdm, there is an error message in stdout :
x lapwdm -c -so -up
Error: check case.outputdmup, symmetry might be wrong
The output file case.scfdmup has only a single line:
Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000
And the output file case.outputdmup terminates with an extra line (which
is presumably an error message) after heaving dealt with the second
symmetry operation:
2 Euler angles: a,b,c: 270.0 90.0 0.0
# of operation, phase, det:
2 4.71238896548353 0.000000000000000E+000
symm. operation 2 so-det= 0.000000000000000E+000
Did I overlook something, has something changed to the procedure (I
can’t find any hint for this in the usersguide) or is this feature broken?
Thanks,
Stefaan
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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