Dear All, When i tried to look into how the meshcutoff affects the total energy, i used several meshcutoff values, if I take CH4 as an example, 25, 35, 55, 85, and 125,
to avoid manually recording energy and meshcutoff, I followed the H2O example, in which they investigate how cell size influences the energy using commands like: siesta<h2o.fdf>h2o.5ang.out &tail -f h2o.5ang.out ... .... siesta<h2o.fdf>h2o.35ang.out &tail -f h2o.35ang.out grep " Total=" h2o.*ang.out >convergencecellsize.dat then you will obtain your size and energy in each case in convergencecellsize.dat file. When I used siesta<ch4.fdf> ch4.25mesh.out & tail -f ch4.25mesh.out ... .... siesta<ch4.fdf> ch4.125mesh.out &tail -f ch4.125mesh.out grep " Total=" ch4.*mesh.out >convergencemesh.dat Somehow, convergencemesh.dat is empty in my case, what's wrong? Many many thanks for any hint! Lily
