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7.39 NSIM - tag


If NSIM is specified in vasp.4.4 and newer versions the RMM-DIIS algorithm (IALGO=48) works in a blocked mode. In that case NSIM bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-vector operation for the evaluations of the non local projection operators in real space, and might speed up calculations on some machines. There should be no difference in the total energy and the convergence behavior between NSIM=1 and NSIM>1, only the performance should improve.

Mon Mar 29 10:38:29 MEST 1999