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| go back to [[Main Page]], [[Computational Resources]], [[Scripts]] | | go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]], [[VASP]] |
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| To send VASP calculation to
| | TEKLA2 [[SENDING CALCULATIONS]] |
| [[Tekla]] | |
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| [[run-vasp-tekla.s]]
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| To send VASP calculation to
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| [[Tekla2]]
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| [[run-vasp-tekla2.s]]
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| Pseudopotentials are located at:
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| /home/oldhome/nlopez/potpaw_GGA
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| /home/oldhome/nlopez/potpaw_PBE
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| How to calculate the cell parameters:
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| [[loop.s]]
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| How to start a database (setup and submit commands):
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| [[setandsubmit.s]]
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| which needs de following auxiliar file:
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| [[script.s]]
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| How to remove a set of files from the queue:
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| [[annihilator.s]]
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| How to convert a collection of CONTCAR/POSCAR file into .xcrysden format:
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| [[poscar2xcrysden.pl]]
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| XYZ to POSCAR (Courtesy from Ata):
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| [[xyz_poscar.pl]]
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| PDB to POSCAR :
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| [[pdb_poscar.pl]]
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| How to start CI-NEB and other scripts by Uberuaga:
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| /home/iciq08/iciq08897/tools
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| Visualize vibrations with MOLDEN:
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| [[freq.s]]
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| [[freq_2.s]]
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| Visualize optimizations with MOLDEN:
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| [[geom.s]]
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| [[geom_2.s]]
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| '''Luca''' ' '''s scripts''' [under construction]:
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| [[pos2xcry.pl]] -) pos2xcry.pl modified (no questions about atom type)
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| [[xcr_gv.sh]], [[gv_vasp.sh]] -) interface between xcrysden and gv (and back to POSCAR file!)
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| [[adjust.sh]] -) preparation of the .sub file (to run on queue)
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| [[coco.sh]] -) all in one script
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