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

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Jun 26 12:12:30 CEST 2017


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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