[Wien] LAPW0 error in meta-GGA and mBJ calculations

2012-09-09 Thread Xiahan Sang
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

[Wien] LAPW0 error in meta-GGA and mBJ calculations

2012-09-09 Thread Gavin Abo
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,