[Wien] Problems in the 1st step of the SCF cycle of mBj
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
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
On Aug 23, 2012 7:00 PM, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:
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