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-treatment tools during the VASP training school in Rennes.
 
* '''First thing to do''':
* To run a vasp calculation:  
<ol>
:<li>launch terminal:</li>
:go to '''openSUSE''' booklet (down left of the screen), select '''Système''' and choose '''Terminal'''
:<li>source the environment via the following command:</li>
:<code>source /etc/bash.bashrc</code>
:<li>export the proper LC_NUMERIC environment using the following command:</li>
:<code>export LC_NUMERIC="en_US.UTF-8"</code>
:<li>execute to following command:
:<code>/bin/bash</code>
</ol>
* '''VASP calculations''':  
::3 versions of the VASP code are available:
::3 versions of the VASP code are available:
<ol>
<ol>
:<li>the so-called ''gamma'' version which allows you to make ''gamma'' calculation but with only 1 K-point</li>
:To use it, enter the following command on a terminal
:<code>vasp_gam</code>


:<li>the so-called ''standard'' version which allows you to make ''standard'' calculation with several K-points</li>
:<li>the so-called ''standard'' version which allows you to make ''standard'' calculation with several K-points</li>
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:<code>vasp_ncl</code>
:<code>vasp_ncl</code>
:<li>the so-called ''gamma'' version which allows you to make ''gamma'' calculation but with only 1 K-point</li>
:To use it, enter the following command on a terminal
:<code>vasp_gam</code>
</ol>
</ol>
:'''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:
:<code>/ICAMM/wannier/wannier90-1.2/wannier90.x</code>
*'''phonopy'''
:To use phonopy, use the following command:
:<code>phonopy</code>
* '''Gnuplot''':
:Gnuplot is a portable command-line driven graphing utility.
:To use it, enter the following command on a terminal
:<code>gnuplot</code>
:For more infos about gnuplot, visit the [http://www.gnuplot.info following website]
* '''p4vasp''':
To use the p4vasp visualization software, use the following command:
:<code>p4v</code>
* '''vmd''':
To use the vmd visualization software, use the following command:
:<code>vmd</code>

Latest revision as of 12:01, 31 August 2016

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