[Wien] Problems in the 1st step of the SCF cycle of mBj

Laurence Marks L-marks at northwestern.edu
Fri Aug 24 15:40:55 CEST 2012

Yes, my email was a little lazy, apologies.

On this general theme, two comments. First, fftw is certainly "better" than
fftpack both in speed and (more importantly) accuracy. You may want to take
some care when compiling fftw and set appropriate CFLAGS yourself. The
configure options in fftw are a bit old and I do not think it is being
updated. However, since this is only important in lapw2 it is not

Second, be a little cautious about using the mkl interface. If you get them
working then in my tests they are better. However, there have been bugs so
older versions of the interface are broken.
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 seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Aug 23, 2012 7:00 PM, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:
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