ABINIT Discussion Forums

As for the bigger example that I gave earlier, it crashes after SCF iteration #8, Broyden step #5, after 10h of computing.
Charles.

It actually depends on the system. For most of them, the code makes a few broyden iterations before crashing. Here is a simpler input file where, on the contrary, the system does not make any broyden step and stops after 25 minutes at SCF step #9. getxred -1 getcell -1 # Allocated Ressources # -----...

Hi, This error actually also happens with the ABINIT version computed on my laptop, with the GNU compilers, openmpi, fftw3 and the ATLAS-BLAS and LAPACK. I build this version of ABINIT according the tutorial at http://www.youtube.com/watch?v=DppLQ-KQA68 . So I still get this error when using paral_k...

Hi, I am computing on a supercomputer made of Intel 12-Cores (E5-2690 @ 2.6Ghz) nodes, each node having 64 Go of memory. Regarding compilation, I did not compile it myself, but as far as I know, ABINIT was compiled using the intel compiler (version 15), linked with the intel mkl libraries, and as fo...

Hi, I have been running calculations on two different titanate perovskites, with supercell containing between 80 and 135 atoms. I have a problem with parallelization. Although when I use paral_kgb 0, everything is running fine, each time I used paral_kgb 1, I get the same error after a while : --- !...