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Look into case.vorbup/dn. These numbers are complex numbers in general, but for
higher symmetry the imaginary part could be (close to) zero.
The bug was, that this imaginary part was not read in properly, thus the
orbital potential applied in lapwso was wrong.
When the numbers in
i) If your case is non-magnetic, you should do the whole calculation with
run_lapw and not with runsp(_c)_lapw
ii) Even when using runsp_c_lapw, the program lapwdm checks the symmetry of
a magnetic SO calculation, and it will stop, if you do not follow the
suggestions
of initso_lapw
You have noticed that in the Makefile the fft-option changed from
-DFFTW to -DFFTW2or -DFFTW3
When using -DFFTW2 you can use the same libraries as in version 11,
but I guess by default we put -FFTW3 now into the Makefile and this requires
the fftw3-libraries.
Am 02.08.2012 07:29,
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