Editing Scylla&charybdis.tgz (section)

== SETUP STEPS ==



Before running a calculation with ''scylla'' and ''charybdis'', a special care is needed in the preparation of the input DIRECTORIES.

1) Be sure to be on mn1/mn2 or whatever in marenostrum.

2) In your home directory (~), create all the tree of directories where you want to store your results. For example, create the directories ~/Work/h2o_on_Pt/Gamma_point/Ecut_500/Tr1.

3) In the scratch directory /gpfs/scratch/GROUP/USER, you will create the same tree of directories. In this case, we will have /gpfs/scratch/GROUP/USER/Work/h2o_on_Pt/Gamma_point/Ecut_500/Tr1.
Here, we will put in a directory called dyn_00 our initial (un)optimized geometry... Remember! We need an INCAR, KPOINTS, POSCAR AND POTCAR at least!!! You can simply copy the directory with
all the optimization here: ''scylla'' and ''charybdis'' are smart enough to realize that there is a CONTCAR file and to move it to a POSCAR.
If I want my directories be named, for example, pilly00, just go inside ''charybdis'' and change the correspondent prfx variable (line 25): in this case, I would write ''prfx="pilly"''.

'''IMPORTANT!!!!!''': in the file ''adjust.sh'', the total job time is set to 47H and 55 minutes (line 22); change it if you need a different time.