November 2012

Exercises

All final energies should be written in your notebook or logbook!

Energies of spherical atoms from Hydrogen through Argon using the PBE functional 

 
    
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Spherical Atom: H   	 GGA: PBE 	 En:     -0.499921  Hartree
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Spherical Atom: He  	 GGA: PBE 	 En:     -2.098393  Hartree
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Spherical Atom: Li  	 GGA: PBE 	 En:     -7.462005  Hartree
--------------------

Spherical Atom: Be  	 GGA: PBE 	 En:    -14.629564  Hartree
--------------------

Spherical Atom: B   	 GGA: PBE 	 En:    -24.605147  Hartree
--------------------

Energies of spherical atoms from Hydrogen through Argon using the PW91 functional 

 

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Spherical Atom: H   	 GGA: PW91 	 En:     -0.501479  Hartree
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Spherical Atom: He  	 GGA: PW91 	 En:     -2.101803  Hartree
--------------------

Spherical Atom: Li  	 GGA: PW91 	 En:     -5.354243  Hartree
--------------------

Spherical Atom: Be  	 GGA: PW91 	 En:    -14.647559  Hartree
--------------------

Spherical Atom: B   	 GGA: PW91 	 En:    -24.629622  Hartree
--------------------

Input files

It is advised to create your own CLUSTER files if you are really interested in learning NRLMOL.
Following CLUSTER inputs are listed for reference.

Advanced exercises

Repeat the steps in tutorial #2 now using symmetry operations. Try giving the symmetry options mentioned above and look at the EVALUES file for orbital degeneracies, GRPMAT for the symmetry operations.


More Exercises

Using UTEP Jakar

lbasurto's picture
Submitted by lbasurto on Tue, 11/06/2012 - 11:39

In order to perform HPC calculations on UTEP's new research cluod, these steps must be followed:

  • A reservation to a PC must be made, you must load an MPI linux image (to compile MPI code), login to the reservation, transfer files and compile your code. However, you cannot submit jobs from here.
  • A separate login to the HPC server must be made, here you can submit jobs, but cannot compile.

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Luis Basurto

Location: Physical Science Building Room 123 Electronic Structure Lab
Telephone:915-747-7236
e-mail: lbasurto3@utep.edu

Tunna Baruah

Office : PSCI Building 225 B
Phone: 1-915-747-7529
Fax: 1-915-747-5447
E-mail: tbaruah@utep.edu

Using the luit cluster

lbasurto's picture
Submitted by lbasurto on Tue, 11/06/2012 - 17:33

In order to use our in-house cluster "luit" follow these steps:

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