Coco.sh

go back to Main Page, Computational Resources, Scripts, Useful_scripts

The script coco.sh starts its job with a POSCAR/CONTCAR input file, it changes it to a format that gaussview can read, runs gaussview so you can change the coordinates of the atoms as you like, and then translates back the .com file to a POSCAR/CONTCAR file, removing the old one.

Launching: coco.sh file queue proc

                file: it's the input (and the output) file: POSCAR or CONTCAR

                queue is the type of processor where I want to run the calculation
                Available options: c0 q0 c4m8 c8m24

                proc is the number of processors
                

Example: you are in the directory ~/Trabajo/blabla and run coco.sh CONTCAR c4m8 16 ==> the scripts creates a new file called CONTCAR and a job script called blabla.sub ready to be run with qsub on c4m8, 16 procs (tekla2).

Output file: file (where file can be either POSCAR or CONTCAR)

Used files/subprograms: pos2xcry.pl, xcr_gv.sh, gview, gv_vasp.sh, adjust.sh (in the Luca's version)

INSTALLATION STEPS

1) Download the program:

      File:Coco.tgz

and uncompress it.

2) The file is ready to be run IF AND ONLY IF you have installed successfully all its subprograms/subfiles. If not, go back to Useful_scripts and download each of the scripts you need, and install each of them!!!!!