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

[Peter Blaha]

Hi,

The automatic procedure of relativistic splittings is implemented 
properly only in very simple cases.

In particular, when the magnetization direction is changing, one would 
need different linear combinations of l+m+s.

In principle you can use option 6 and provide a case.cf1 file, where the 
proper linear combination is given manually, but this might need an 
expert in relativity. (see the example case.cf* files in SRC_template)

At the moment, the only tip besides what I wrote above is that you try 
to setup your system by interchanging the a and c axis for the (100) 
case, such that M points again in (001) direction. But even then, I'm 
not sure if the outcome will be correct.

Regards

On 06/23/2017 11:12 AM, Jindrich Kolorenc wrote:
> 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
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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