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ICAMM Rennes 2019 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
  • in this terminal you run the following 5 commands (copy/paste):
  • export LC_NUMERIC="en_US.UTF-8"
    export LIBGL_ALWAYS_SOFTWARE=1
    export vasp_std="mpirun -np 2 /usr/local/ICAMM_2019/bin_vasp/5.4/vasp_std"
    export vasp_gam="mpirun -np 2 /usr/local/ICAMM_2019/bin_vasp/5.4/vasp_gam"
    export vasp_ncl="mpirun -np 2 /usr/local/ICAMM_2019/bin_vasp/5.4/vasp_ncl"
    

    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
    • VESTA:

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

    VESTA
    • VMD:

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

    VMD