Setandsubmit.s

1. README
2. README
3. README

1. We need an INPUT folder. Inside it, it is neccesary: INCAR, KPOINTS, POTCAR (named POTCAR.Me.Molecule , POTCAR.Pt.NO , for each metal)
2. and the converged CONTCAR, and also, a file called INPUT
3. with the cell parameters in the following format:
5. "Me" "cell parameter" , for example:
8. Au 4.0223
9. Cu 3.6267
10. . .
11. . .
12. . .

1. It is neccesry to the file "script.t":

1. Crea los directorios para los metales
2. Create the directories for all the metals, both in home and in scratch.
3. Here there is the set of metals that we are going to studie:

  for i in  Au Cu Ir Pd Pt Rh ; do

1. The molecules:

  for j in CN ; do

1. and the states:

  for k in initial final ts ; do

       mkdir Me-$j
       mkdir Me-$j/$i
       mkdir Me-$j/$i/$j
       mkdir Me-$j/$i/$j/$k

       mkdir /gpfs/scratch/iciq08/iciq08494/Me-$j
       mkdir /gpfs/scratch/iciq08/iciq08494/Me-$j/$i
       mkdir /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j
       mkdir /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j/$k

1. Copy INCAR, KPOINTS, and POTCAR's in /scratch/

       cp ./INPUTS/INCAR /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j/$k
       cp ./INPUTS/KPOINTS /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j/$k
       cp ./INPUTS/POTCAR.$i.$j /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j/$k

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