Electronic Structure Lab


General interests of the group are understanding the electronic structure of materials using density functional theory. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.

Obtaining code from the git repository

In order to obtain a copy of the codes available from the repository follow these steps:

Creating multiplots with Gnuplot

To create a multiplot using Gnuplot try this sample script, you can modify it to fit your needs.

Show output in browser

Do you want to see the output of NRLMOL in a browser when running calculations on a local machine?

Follow the instructions listed here.

Compiling using Cray Compilers on Hopper (updated)

To compile using Cray compilers on Hopper, first swap the programming environment by typing:
module swap PrgEnv-pgi PrgEnv-cray

the CrayFtn compiler has a problem with the string ACCESS='APPEND' so these all need to be replaced with POSITION='APPEND'

you can use this command to modify them all
sed -i “s/ACCESS=’APPEND’/POSITION=’APPEND’/” *

Plotting wave functions using Jmol (updated)

In order to plot the Wavefunction files that NRLMOL genertates, you must do the following steps:

Luis Basurto presents at the XI International Symposium of Radiation Physics

Lab member Luis Basurto gave an oral presentation at the XI International Symposium of Radiation Physics at the University of Juarez, in Juarez, Mexico on March 5, 2015.

Using the vi editor

If you are new to the linux environment, check out this tutorial for the vi editor.

http://www.cs.colostate.edu/helpdocs/vi.html

Tags:

Plotting using POVray

POVray is a program for creating graphics output (in our case of atomic structures) for publications.

You can export graphics output from our GUI, the JSmol viewer in this webpage or directly from Jmol. It doesn't actually require to have povray installed in the system to export in this format (unless you have checked the box that says "Run POV-Ray directly" in Jmol) .

Using the JSmol applet

If you need plotting capabilities but the current computer where you are in does not have Jmol or Molekel installed, you can run JSmol, a javascript version of Jmol from our website. Just go to the Utilities tab in the top menu and select "General Jmol Viewer". It will load a sample molecule by default.

In the graphics area, you can click the right-hand side mouse button and goto File->Load->Open local file to open a file from your computer, it works with the files we usually handle in the lab (.xyz, .cube, .MOLDEN).

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