ICAMM Rennes 2019 HOWTO

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:

launch terminal:

go to openSUSE booklet (down left of the screen), select Système and choose Terminal

in case you prefer the english keyboard layout, export the proper LC_NUMERIC environment using the following command:

export LC_NUMERIC="en_US.UTF-8"

the following command has to be executed before running VESTA:

export LIBGL_ALWAYS_SOFTWARE=1

• VASP calculations:

launch terminal and run following 3 commands:

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:

the so-called standard version which allows you to make standard calculation with several K-points

To use it, enter the following command on a terminal

In sequential:

vasp5_std

the so-called non-colinear version which allows you to make non-colinear calculation with several K-points

To use it, enter the following command on a terminal

In sequential:

vasp5_ncl

the so-called gamma version which allows you to make gamma calculation but with only 1 K-point

To use it, enter the following command on a terminal

In sequential:

vasp5_gam

3 versions of the VASP code are available for vasp6:

the so-called standard version which allows you to make standard calculation with several K-points

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

the so-called non-colinear version which allows you to make non-colinear calculation with several K-points

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

the so-called gamma version which allows you to make gamma calculation but with only 1 K-point

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