ICAMM Rennes 2019 HOWTO

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Revision as of 11:52, 26 June 2019 by Xrocq (talk | contribs)

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. export the proper LC_NUMERIC environment using the following command:
  4. export LC_NUMERIC="en_US.UTF-8"
    export LIBGL_ALWAYS_SOFTWARE=1
  • VASP calculations:

3 versions of the VASP code are available for vasp5.4:

  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
    In sequential:
    vasp5_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
    In sequential:
    vasp5_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
    In sequential:
    vasp5_gam

3 versions of the VASP code are available for vasp6:

  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
    In sequential:
    vasp6_std
    In parallel:
    mpirun –np 2 /usr/local/ICAMM_2019/bin_vasp/6/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
    In sequential:
    vasp6_ncl
    In parallel:
    mpirun –np 2 /usr/local/ICAMM_2019/bin_vasp/6/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
    In sequential:
    vasp6_gam
    In parallel:
    mpirun –np 2 /usr/local/ICAMM_2019/bin_vasp/6/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:
/usr/local/ICAMM_2019/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