Scripts for VASP

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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 :  ==>  [tekla2_scripts] <==

SCRIPTS: GENERAL CALCULATIONS AND FILE MANAGEMENT

       Calculation of the Cell Parameter :   ==>      loop.s      <==   (by David)

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

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

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

       Preparing and submitting job files :  ==>     vasp.sh      <== Preparation and submission of the .sub file   (by Max)

       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 ATOM LABELS)
                                             ==>      pos2xcry.pl     <== (NO QUESTIONS ABOUT ATOM LABELS) (by Luca)
                                             ==>      File:Xcrysden.tgz (By Jens Kunstmann, posted by Rodrigo García)

       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)

       Translating POSCAR/CONTCAR to XYZ :                ==>  vasp2xyz.sh  <== by Luca

SCRIPTS: FILES VISUALIZATION

       Visualizing vibrations with MOLDEN:      ==>   freq.s   <==  Outdated
                                                ==>  freq_2.s  <==  Outdated
                                                ==> nfreq46.sh <==  Outdated
                                                ==>  nfreq.sh <==  by Luca (improved version of older versions)

       Visualizing optimizations  with MOLDEN:  ==>   geom.s   <==  Outdated
                                                ==>  geom_2.s  <==  Outdated
                                                ==>  ngeom.sh  <==   Improved and quicker version of geom_2.s   (by Luca)

       Generating figures massively    :  ==>  generate_massive_figures

SCRIPTS: MOLECULAR DYNAMICS ANALYSIS

       Extracting useful information:           ==>  File:Vaspmd.tgz  <== (modified version, by Luca)

SCRIPTS: VIBRATIONAL MODES' INTENSITIES

       Calculate intensities (VASP 5.2 only):   ==>  intensities.sh  <== (by David)

SCRIPTS: IDM & IRC

       Get dimer direction (VASP 5.2_IDM only):     ==>  get-dimer-dir.sh  <== (by David)

       Get IRC trajectory (VASP 5.2_IDM only):      ==>  get-irc-path.sh  <== (by David)

TRICKS: VDW forces

To include vdW interactions in a calculation with VASP, simply add this tag to your INCAR file:

       LVDW = .TRUE.

The vdW's contribution to the energy is easy to identify in the OUTCAR file (if you open the file with vi you can find it with /vdW). Up to now the best results were obtained using the RPBE pseudopotential; to use it, insert this tag in your INCAR file:

       GGA = RP