[Wien] resolution dependent F(HKL)s from lapw3
Georg Eickerling
georg.eickerling at physik.uni-augsburg.de
Thu Aug 23 08:50:08 CEST 2012
Thank you very much for the replies!
Here are some more details:
Sphere part:
st/l = 1.1:
5 -3 -5 1.0767 -0.7523 -0.7411 0.00244 0.00000 0.00107
0.00000 -0.01465
3 -1 -7 1.0767 -0.7386 -0.7411 -0.00127 0.00000 -0.00030
0.00000 0.00410
st/l = 1.2:
3 -1 -7 1.0767 -0.7386 -0.7411 -0.00127 0.00000 -0.00030
0.00000 0.00410
5 -3 -5 1.0767 -0.7523 -0.7411 0.00244 0.00000 0.00107
0.00000 -0.01465
st/l = 1.3:
-3 -5 -5 1.0767 -0.7523 -0.7411 0.00244 0.00000 0.00107
0.00000 -0.01465
-1 -3 -7 1.0767 -0.7386 -0.7411 -0.00127 0.00000 -0.00030
0.00000 0.00410
st/l = 1.8
-3 -5 -5 1.0767 -0.7523 -0.7411 0.00244 0.00000 0.00107
0.00000 -0.01465
-1 -3 -7 1.0767 -0.7386 -0.7411 -0.00127 0.00000 -0.00030
0.00000 0.00410
PW part:
st/l = 1.1:
-3 -5 -5 0.0665201058405473 1.0766653378172495
-1 -3 -7 0.0345681054384858 1.0766653378172495
st/l = 1.2:
-3 -5 -5 0.0665201058405473 1.0766653378172495
-1 -3 -7 0.0345681054384858 1.0766653378172495
st/l = 1.3:
-3 -5 -5 0.0665201058405473 1.0766653378172495
-1 -3 -7 0.0345681054384858 1.0766653378172495
stl/l = 1.8:
-3 -5 -5 0.0665201058405473 1.0766653378172495
-1 -3 -7 0.0345681054384858 1.0766653378172495
But then:
"Sum":
st/l = 1.1:
-3 -5 -5 1.0766653 -1.4379800081
-1 -3 -7 1.0766653 -1.4425910379
st/l = 1.2:
-3 -5 -5 1.0766653 -1.4106390375
-1 -3 -7 1.0766653 -1.4699320085
st/l = 1.3:
-3 -5 -5 1.0766653 -1.4379800081
-1 -3 -7 1.0766653 -1.4425910379
stl/l = 1.8:
-3 -5 -5 1.0766653 -1.4379800081
-1 -3 -7 1.0766653 -1.4425910379
Second example at higher res (data in the order st/l =1.2, 1.3, 1.8):
Sphere:
6 0 -6 1.1894 0.8887 0.8902 -0.00212 0.00000 0.00068
0.00000 0.00000
6 0 -6 1.1894 0.8887 0.8902 -0.00212 0.00000 0.00068
0.00000 0.00000
0 -6 -6 1.1894 -0.8887 -0.8902 0.00212 0.00000 -0.00068
0.00000 0.00000
PW:
0 -6 -6 -0.0362599474060042 1.1893809383585805
0 -6 -6 -0.0362599474060042 1.1893809383585805
0 -6 -6 -0.0362599474060042 1.1893809383585805
Sum:
0 -6 -6 1.1893809 1.7411783356
0 -6 -6 1.1893809 -1.8246688899
0 -6 -6 1.1893809 -1.8136982305
This is a "default" run by the way, so I am using a GMAX of 12 which
gives st/l = 1.8. What I see in addition in output3 is this:
KVEC 0 -8 -8 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -1 -7 -9 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -2 -8 -8 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC 0 -6 -10 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -3 -7 -9 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -2 -6 -10 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -4 -8 -8 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -1 -5 -11 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -4 -6 -10 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -5 -7 -9 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -3 -5 -11 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC 0 -4 -12 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -6 -8 -8 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
KVEC -2 -4 -12 IN DENSITY
LIST NOT FOUND IN GENERATED K LIST
Am 23.08.2012 07:37, schrieb 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
>>
>>
>
--
============================
Dr. Georg Eickerling
Universitaet Augsburg
Institut fuer Physik
Lehrstuhl fuer Chemische Physik und Materialwissenschaften
Universitaetsstr. 1
86159 Augsburg
E-Mail: georg.eickerling at physik.uni-augsburg.de
Phone: +49-821-598-3362
FAX: +49-821-598-3227
WWW: http://www.physik.uni-augsburg.de/cpm/
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