Hi, everyone,
I am running Wien version 12.1 with operating system Linux, fortran compiler
ifort 11.1 and mkl11.1. I am trying to use different functionals (LDA, GGA,
meta-GGA, hybrid functionals) to calculate electron density for pure Cu. The
calculation is successful for any GGA functional. But
As previously discussed on the mailing list
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html),
there is an array handling problem in the fftpack routine. You should
be able to remove the error by using the fftw3 (or older fftw2) library
instead.
On 9/9/2012 2:04 PM,
2 matches
Mail list logo