[Wien] runtime for lapw2 -qtl -p

Ludwig, Christian ludwigc at uni-mainz.de
Wed Dec 17 15:35:43 CET 2008


Hello,

I am calculating a 128 atom supercell with a random distribution of a constituent, so no symmetry operations. The SCF converged in 75 hours (22 iterations, 108 k-points, 16 procs) and now I am running lapw2 -qtl -p to get the DOS. Since this is not parallel it takes an awful lot of time. Over 50 hours and still running. Now I cannot help but wonder: Is it normal, that this part takes as long as the total SCF convergence or is there something wrong?

Kind regards,
Christian


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