All requests for technical support from the VASP group must be addressed to: vasp.materialphysik@univie.ac.at

ICAMM Rennes 2016 HOWTO

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Here is a brief tutorial on how to run a calculation and how to run post-treatment tools during the VASP training school in Rennes.

  • First thing to do:
  1. launch terminal:
  2. go to openSUSE booklet (down left of the screen), select Système and choose Terminal
  3. source the environment via the following command:
  4. source /etc/bash.bashrc
  5. export the proper LC_NUMERIC environment using the following command:
  6. export LC_NUMERIC="en_US.UTF-8"
  7. execute to following command:
  8. /bin/bash
  • VASP calculations:
3 versions of the VASP code are available:
  1. the so-called standard version which allows you to make standard calculation with several K-points
  2. To use it, enter the following command on a terminal
    vasp_std
  3. the so-called non-colinear version which allows you to make non-colinear calculation with several K-points
  4. To use it, enter the following command on a terminal
    vasp_ncl
  5. the so-called gamma version which allows you to make gamma calculation but with only 1 K-point
  6. To use it, enter the following command on a terminal
    vasp_gam
Please always keep in mind that our local workstation are quite limited so please avoid to run two VASP calculations simultaneously.
  • wannier90
To use wannier90, use the following command:
/ICAMM/wannier/wannier90-1.2/wannier90.x
  • phonopy
To use phonopy, use the following command:
phonopy
  • Gnuplot:
Gnuplot is a portable command-line driven graphing utility.
To use it, enter the following command on a terminal
gnuplot
For more infos about gnuplot, visit the following website
  • p4vasp:

To use the p4vasp visualization software, use the following command:

p4v
  • vmd:

To use the vmd visualization software, use the following command:

vmd