Scripts for VASP

go back to Main Page, Computational Resources, Scripts

GENERAL INFOS AND EXAMPLES

       Pseudopotentials Location:            /home/oldhome/nlopez/potpaw_GGA

                                             /home/oldhome/nlopez/potpaw_PBE

       Starting CI-NEB and other scripts:   /home/iciq08/iciq08897/tools
               (by Uberuaga)

       Running VASP calcul. on Tekla  :  ==>  run-vasp-tekla.s  <==


       Running VASP calcul. on Tekla2 :  ==>  run-vasp-tekla2.s <==

SCRIPTS: GENERAL CALCULATIONS AND FILE MANAGEMENT

       Calculation of the Cell Parameter :   ==>      loop.s      <==  FALTA!!!!!

       Starting a Database :                 ==>  setandsubmit.s  <==

       Removing files from queues :          ==>  annihilator.s   <==

       Preparing job files :                 ==>     adjust.sh    <== Preparation of the .sub file
                                                                                                     (by Luca)

       General script for handling inputs:   ==>      coco.sh     <== 
         (All in one script: translation from vasp format to gaussian (with pos2xcry.pl and xcr_gv.sh), running 
         gaussview to prepare the input, and translation back to vasp format (with gv_vasp.sh) and preparation of
         the job (with adjust.sh)).
                                                                                                     (by Luca)

SCRIPTS: FORMAT CONVERSION

       From CONTCAR/POSCAR to .xcrysden:     ==>  poscar2xcrysden.pl  <== (ASKS FOR ATOMS LABELS)

                                             ==>      pos2xcry.pl     <== (NO QUESTIONS ABOUT ATOMS LABELS) (by Luca)

       From XYZ to POSCAR :                  ==>  xyz_poscar.pl  <==
       (Courtesy from Ata)

       From PDB to POSCAR :                  ==>  pdb_poscar.pl  <==    FALTA!!!!!

       Translating POSCAR/CONTCAR to .com for gaussview : ==>  xcr_gv.sh  <== Interface between xcrysden and gv 
                                                                                                     (by Luca)

       Translating .com to POSCAR/CONTCAR :               ==>  gv_vasp.sh  <== Interface between gv and xcrysden 
                                                                                                     (by Luca)

SCRIPTS: FILES VISUALIZATION

       Visualizing vibrations with MOLDEN:      ==>      freq.s     <==  

                                                ==>     freq_2.s    <==

       Visualizing optimizations  with MOLDEN:  ==>   geom.s   <==  Old Version

                                                ==>  geom_2.s  <==

                                                ==>  ngeom.sh  <==   Improved and quicker version of geom_2.s 
                                                                                                     (by Luca)