Dear WIEN2k users,
I finally want to report the bug which is responsible for the
resolution dependency of the calculated HKLs mentioned in this thread.
We have tracked down the problem to the file fourir.frc and in
particular to the lines 201 and 203 were the PW and the MT part of
the structure
Thanks for the report. I believe Peter is on travel, otherwise he would
have responded.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has
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
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 0.0 0.00107
0.0 -0.01465
3 -1 -7 1.0767 -0.7386 -0.7411 -0.00127 0.0 -0.00030
0.0 0.00410
st/l = 1.2:
3 -1 -7 1.0767 -0.7386
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:
000 0.000 12.251726
-1 -1 -1 0.2427814
Peter can/will probably make some comments. From what I can remember,
lapw3 is an old, not completely optimized code. If you dig through it
(which you may have to do for what you appear to want) you will find
it does a convolution to correct the PW's so they are zero within the
spheres, and a
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