[Wien] resolution dependent F(HKL)s from lapw3

[Peter Blaha]

Thank's for the report. I'll check that.

But in the meantime you could do some more analysis and compare the
case.output3 files of two different runs.
Are the differences coming from inside the spheres or from the interstital
region ? (I expect the latter !)

Am 22.08.2012 18:32, schrieb Georg Eickerling:
> Dear WIEN users,
>
> I noticed a strange behavior of lapw3 which I do not understand:
>
> Take for example a simple diamond case and calculate structure
> factors from clmsum, lets say up to sin theta/lambda = 1.0:
>
>      0    0    0   0.0000000       12.0000251726
>     -1   -1   -1   0.2427814       -4.6536716863
>      0    0   -2   0.2803398        0.0000000000
>      0   -2   -2   0.3964603       -3.9459734623
>     -1   -1   -3   0.4648909       -2.3988162763
>     -2   -2   -2   0.4855627        0.2266152403
>      0    0   -4   0.5606796       -3.1297582248
>     -1   -3   -3   0.6109864        2.2069300710
>      0   -2   -4   0.6268588        0.0000000000
>     -2   -2   -4   0.6866894        2.8777607788
>     -3   -3   -3   0.7283441        1.9393120414
>     -1   -1   -5   0.7283441        1.9663566686
>      0   -4   -4   0.7929206        2.6458269883
>     -1   -3   -5   0.8292562        1.8056937118
>     -2   -4   -4   0.8410193       -0.0171687161
>      0    0   -6   0.8410193        0.0000000000
>      0   -2   -6   0.8865122        2.4363270068
>     -3   -3   -5   0.9191554       -1.6841664183
>     -2   -2   -6   0.9297818       -0.0087306004
>     -4   -4   -4   0.9711255       -2.2589221048
>
> Repeating this calculation with sin theta/lambda = 1.1 and a diff
> with the old hkl will just show the additional reflections as expected:
>
> diff hkl.10 hkl.11
> 20a21,26
>>     -1   -5   -5   1.0010132        1.6970975057
>>     -1   -1   -7   1.0010132        1.5391902602
>>      0   -4   -6   1.0107794        0.0000000000
>>     -2   -4   -6   1.0489354       -2.0944311378
>>     -3   -5   -5   1.0766653       -1.4379800081
>>     -1   -3   -7   1.0766653       -1.4425910379
>
> Now again repeat the calculation with sin theta/lambda = 1.2:
>
> diff hkl.11 hkl.12
> 25,26c25,32
> <    -3   -5   -5   1.0766653       -1.4379800081
> <    -1   -3   -7   1.0766653       -1.4425910379
> ---
>>     -3   -5   -5   1.0766653       -1.4106390375
>>     -1   -3   -7   1.0766653       -1.4699320085
>>      0    0   -8   1.1213591        1.9443586030
>>     -3   -3   -7   1.1473400        1.3618747163
>>     -4   -4   -6   1.1558705        0.0030399053
>>      0   -2   -8   1.1558705        0.0000000000
>>      0   -6   -6   1.1893809        1.7411783356
>>     -2   -2   -8   1.1893809       -1.8133181764
>
> What happens here? Why are reflections which were exactly the same
> before suddenly different? Why I worry about this is, that if you go
> on increasing the resolution, the differences become more severe
> than in the example above, i.e. sin theta/lambda = 1.3:
>
> diff hkl.12 hkl.13
> 21,22c21,22
> <    -1   -5   -5   1.0010132        1.6970975057
> <    -1   -1   -7   1.0010132        1.5391902602
> ---
>>     -1   -5   -5   1.0010132       -1.5542465484
>>     -1   -1   -7   1.0010132        1.5480881986
>
> On the other hand, the differences "converge" for a given reflection
> but more and more become "affected",  i.e. sin theta/lambda = 1.8
> vs. 1.2:
>
>
> diff hkl.12 hkl.18
> 21,22c21,22
> <    -1   -5   -5   1.0010132        1.6970975057
> <    -1   -1   -7   1.0010132        1.5391902602
> ---
>>     -1   -5   -5   1.0010132       -1.5542465484
>>     -1   -1   -7   1.0010132        1.5480881986
> 25,26c25,26
> <    -3   -5   -5   1.0766653       -1.4106390375
> <    -1   -3   -7   1.0766653       -1.4699320085
> ---
>>     -3   -5   -5   1.0766653       -1.4379800081
>>     -1   -3   -7   1.0766653       -1.4425910379
> 28c28
> <    -3   -3   -7   1.1473400        1.3618747163
> ---
>>     -3   -3   -7   1.1473400       -1.3370357923
> 31c31
> <     0   -6   -6   1.1893809        1.7411783356
> ---
>>      0   -6   -6   1.1893809       -1.8136982305
>
>
> Looking at the result of a refinement of a structural model against
> the different HKLs, the "high resolution version" seems to be
> "wrong" compared to the low-res one.
>
> Thank you very much in advance for any comments on this.
>
> regards
>
> Georg Eickerling
>
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------