1. Input file

2. Output files

INPUT FILES

This INPUT used the direct minimization process for 432 atoms of Silicon. The new option controls the accuracy of the non-local pseudopotential for multiplications done in real space. The keywords are (NLPP_rspace .true.) and (NLPP_rcut 3.2). The other new keyword is randomize_diag_start_guess, which randomizes the inital guess for the wavefunctions. This is done so that symmetries in the initial wavefunction that result from the submatrix diagonalization do not prevent the true minimum from being found.

OUTPUT FILES

Here are the sample output. The value before the "pr" signify the number of processors used. The last number in the file name is the value of the number_bands_fft keyword. OUT_64pr_8b OUT_128pr_4b OUT_128pr_16b OUT_256pr_64b OUT_256pr_128b