amorphousstructuregenerator's Introduction
Program : RandomCell Description: Code to generate randomised initial atomic configurations based on interatomic separation criteria. Compilation: $FORTRAN_COMPILER random_cell.f ----------------------------------------------------------------------------------------------- Requires input file: random_cell_input.dat Each of the first three lines edit to your desired system, it can take up to 20 species. Numbers of each type should be in the order of the names. The next lines should have the cutoffs for the interatomic distances. This is read in in upper triangular matrix format ie: AA AB AC AD ...... -- BB BC BD ...... -- -- CC CD ...... -- -- -- DD ...... .. .. .. .. ...... .. .. .. .. ...... -- : Do not enter value. So for the second species you start off with the cutoff with species of the same type, and do not enter the value for cutoffs with the first species, and so on. The last three lines contain the cell parameters. ----------------------------------------------------------------------------------------------- OUTPUT The program creates the files random.xyz and CONFIG, which are the coordinates of the random atoms in xyz and DL_POLY formats respictevly. -----------------------------------------------------------------------------------------------
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