Hello,
Thanks a lot for the updated files. Unfortunately, the fix appears to
work only partially:
1) total f DOS from "qtl" and from "lapw2 -qtl" are now the same
2) when the magnetization direction 001 is specified in case.inso, the
5/2 and 7/2 decomposition looks correct
The decomposition is still incorrect when the magnetization in case.inso
is set to 100, the lower-energy peak still comes out as dominantly 7/2:
http://www.fzu.cz/~kolorenc/wien2k_UGa2_bug/UGa2_f52_f72_001_100.png
In the case of 100 direction, there are also small differences between
runs with the struct file I attached the last time (NM struct), and with
the struct file that is attached now (FM struct with a reduced number of
symmetry operations)
http://www.fzu.cz/~kolorenc/wien2k_UGa2_bug/UGa2_f52_f72_100.png
These differences show up only in the decomposed f DOS. The total f
DOSes are the same and so is the total energy (the difference is smaller
than 10e-6 Ry).
I have also tried calculations with U as atom number 1 in the struct
file, but it gives the same incorrect result for 5/2 and 7/2
decomposition in the 100 case.
Best regards,
Jindrich
PS: The reason why I look at the 100 direction is that my final goal is
the analysis of 100 ferromagnet.
On 06/22/2017 10:04 AM, Peter Blaha wrote:
Hi,
Thank you very much for this bug report. I can confirm the problem.
It was a nasty bug, occurring only if you have
. non-spinpolarized spin-orbit calculations AND
. more than one atom/cell (the first atom is always ok).
The calculated partial charges (case.qtl) are all wrong except for the
first atom (not only the relativistic decomposition into 5/2 and 7/2,
..., but also the regular partial charges using "x qtl".
In addition there was a factor of two in the normalization, so that the
total DOS could be less than the partial one.
I include a few subroutines for SRC_qtl which should fix the problem.
Please verify.
Regards
Peter Blaha
UGa2, AlB2 type, U in Wyckoff 1a, Ga in s-o calc. M|| 1.00 0.00 0.00
H 2 191
RELA
7.961416 7.961416 7.596698 90.000000 90.000000120.000000
ATOM -1: X=0.66666667 Y=0.33333333 Z=0.50000000
MULT= 2 ISPLIT= 8
-1: X=0.33333333 Y=0.66666667 Z=0.50000000
Ga1 NPT= 781 R0=.000030000 RMT= 2.25000 Z: 31.00000
LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000
0.0000000-0.5000000 0.8660254
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
U 1 NPT= 781 R0=.000003000 RMT= 2.80000 Z: 92.00000
LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000
-0.5000000 0.8660254 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1 A 1 so. oper. type orig. index
1-1 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
2 A 8
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3 A 13
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4 A 20
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
5 B 4
-1 1 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
6 B 11
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
7 B 16
1-1 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
8 B 23
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