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| #README
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| #README
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| #README
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| # We need an INPUT folder. Inside it, it is neccesary: INCAR, KPOINTS, POTCAR (named POTCAR.Me.Molecule , POTCAR.Pt.NO , for each metal)
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| # and the converged CONTCAR, and also, a file called INPUT
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| # with the cell parameters in the following format:
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| #
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| # "Me" "cell parameter" , for example:
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| #
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| #
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| # Au 4.0223
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| # Cu 3.6267
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| # . .
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| # . .
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| # . .
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|
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| #It is neccesry to the file "script.t":
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|
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| #Crea los directorios para los metales
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| #Create the directories for all the metals, both in home and in scratch.
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| #Here there is the set of metals that we are going to studie:
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|
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| for i in Au Cu Ir Pd Pt Rh ; do
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|
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| #The molecules:
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| for j in CN ; do
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| #and the states:
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| for k in initial final ts ; do
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| mkdir Me-$j
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| mkdir Me-$j/$i
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| mkdir Me-$j/$i/$j
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| mkdir Me-$j/$i/$j/$k
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| mkdir /gpfs/scratch/iciq08/iciq08494/Me-$j
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| mkdir /gpfs/scratch/iciq08/iciq08494/Me-$j/$i
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| mkdir /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j
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| mkdir /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j/$k
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| #Copy INCAR, KPOINTS, and POTCAR's in /scratch/
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| cp ./INPUTS/INCAR /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j/$k
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| cp ./INPUTS/KPOINTS /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j/$k
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| cp ./INPUTS/POTCAR.$i.$j /gpfs/scratch/iciq08/iciq08494/Me-$j/$i/$j/$k
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|
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| </nowiki>
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