ICAMM Rennes 2016 HOWTO: Difference between revisions

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Here is a brief tutorial on how to run a calculation and how to run post-traitment tools
Here is a brief tutorial on how to run a calculation and how to run post-traitment tools
* First thing to do:
* '''First thing to do''':
:source the environment via the following command
:source the environment via the following command
:<code>source /etc/bash.bashrc</code>
:<code>source /etc/bash.bashrc</code>

Revision as of 16:02, 23 August 2016

Here is a brief tutorial on how to run a calculation and how to run post-traitment tools

  • First thing to do:
source the environment via the following command
source /etc/bash.bashrc
  • VASP calculations:
3 versions of the VASP code are available:
  1. the so-called gamma version which allows you to make gamma calculation but with only 1 K-point
  2. To use it, enter the following command on a terminal
    vasp_gam
  3. the so-called standard version which allows you to make standard calculation with several K-points
  4. To use it, enter the following command on a terminal
    vasp_std
  5. the so-called non-colinear version which allows you to make non-colinear calculation with several K-points
  6. To use it, enter the following command on a terminal
    vasp_ncl
Please always keep in mind that our local workstation are quite limited so please avoid to run two VASP calculations simultaneously.
  • wannier90
  • 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