Earlier this year it was discussed on this list that relativistic
qtl-decomposition does not work as designed:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html.
In particular, with more than one relativistic atom only the first one
was decomposed properly.
I've probably run into the same bug, but, seemingly, in a different
disguise.
I am doing a MoSe2-WSe2 bilayer (the struct file attached). I need to
find out the characters at the lowest unoccupied states at the K point
(n,n,3n in the klist). Using qsplit = -1 or 0, I get a qtl file with
reasonable numbers for the total Mo character: 0.72912 and 0.72158,
respectively (the rest residing in the interstitial), and the
j-decomposition also makes sense. However, if I use qsplit=-2,1,2 or 4 I
am getting the same result for the lowest band (correctly), and 99% in
the interstitial for the next band. Any suggestions?
Thanks!
P.S. The same behavior whether I run lapw2 -qtl or run qtl.
Title
H LATTICE,NONEQUIV.ATOMS: 6 156 P3m1
RELA
6.202650 6.202650 37.807200 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Mo1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333334 Y=0.66666666 Z=0.31976765
MULT= 1 ISPLIT= 4
W 1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 74.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.23573957
MULT= 1 ISPLIT= 4
Se1 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.00000000 Z=0.40377998
MULT= 1 ISPLIT= 4
Se2 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.33333334 Y=0.66666666 Z=0.91634476
MULT= 1 ISPLIT= 4
Se3 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.33333334 Y=0.66666666 Z=0.08365067
MULT= 1 ISPLIT= 4
Se4 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
6 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
2
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
3
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
4
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
5
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
6
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