[Wien] Fwd: bug in relativistic decomposition in QTL?

[Jindrich Kolorenc]

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
-------------- next part --------------
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