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Hello, with this simple input file (very elongated cell with bogus input) I get an error in some fft routine, which depends sensitively on the exact fft grid. Changing ecutdg from 16 down to 15 makes the crash go away. Same for increasing it to 20. My normal job with ecut 15, ecutdg 30 is running fi...

Dear David and Matteo, thanks for the hints. I've then tried to run the computation of the WFK in parallel (kgb parallelization over bands) with the same input as for the KSS without the KSS options. However, the code crashed once more. In the "out" file I have the following error message:...

Dear all, I'm running KSS calculations for a system with a huge number of plane waves (from the log: mpw = 453787) and Number of Grid points for Fast Fourier Transform (nfft = 7873200, still from the log). The calculation proceedes in serial mode, but it takes forever. For instance, for nbandkss 400...