I am going to fit the Buckingham potential paramters of ZrSiO4, mimicing the official example 14 of GULP.
However, taking the example 14 as an example, how do I get the core and shell coordinates of any atom, just looking as:
Si core 0.468200 0.000000 0.333333 4.000000
O core 0.413100 0.266100 0.213100 0.869020
O shel 0.431813 0.264902 0.204106 -2.869020
(The last value in each line is charge.)
Thanks for your kind help and precious time.