1.  LOG IN TO ONE OF THE INDIGO WORKSTATIONS:
log on to indigo5, 6, 7 or 8 
(do not use indigo4 for interactive use, it is the server)

2.  MSI LICENSE INFORMATION
The Jordan group has one copy of the castep license and to copies 
of the visulizer (Cerius2) license.   Let's try not to have two
persons from the study group using the visualizer at once.  
This will unfortuately limit the amount of time that we all may
use the visualizer; it's unfortunate but if we all try to use it
efficiently we will all (hopefully) get a chance to try it out.

3.  TO FIND OUT HOW MANY COPIES ARE CURRENTLY BEING USED:
rlogin or telnet to indigo4.chem.pitt.edu and type:
/home2/msi/cerius2_3.0/install/lmstat -c /etc/msilicense.dat -a

4.  TO START THE CERIUS2 VISUALIZER
type cerius2

5.  THE CERIUS2 MODELING ENVIRONMENT:
There are some tutorial exercises in MSI's book
Cerius2 2.0, Modeling Environment. 
Cerius2 2.0, Builders
(note that we are running version 3.5 but the books are for an earlier version)
We will try to get copies of these down in the first floor workstation..

6.  A BULK CALCULATION IN CASTEP:
Load the model for aluminum.
(click on: file, load model, Cerius2-Models, metals, pure metals, Al.msi)

What you are viewing is a unit cell of a periodic system. 
It's lattice type is cubic.  Castep thinks if you transform 
it to a primitive cell, the calculation is faster.  (cystal 
builder, unit cell, redefine lattice) This is not neccessarily 
true - it depends on the balance between the number of k-points 
and the size of the calculation. 

Set up a castep geometry optimization at 60 eV.
	Select Quantum2 from the pulldown menu deck, castep, run.
	Replace the word castep with a name for your job.
	Choose geometry optimization.
	Choose theory level.
	Select coarse basis set.
	Under SCF options choose metal.
	After switching to metal, the # of kpoints becomes 10.
	(While this is better to describe the system it will make the 
	calculation longer.)
	To do a gamma point only calcuation, click on kpoints, 
	Click on kpoints list and increase the requested kpoint spacing 
	until you have only one kpoint when you press calculate kpoints. 
	Save the files. 

Run it in the queues (castep jobname queuename time)

Compare the lattice constant to the literature value
A gamma point calculation (27 seconds, 3.7 MB) gives 3.998  (1% error)
CRC Al 4.041 Angstroms

cubic 		gamma point 	27 sec	3.998
cubic 		10 kpoints  	90 sec	4.007
primitive 	35 kpoints	122 sec	2.827 (not same lattice)
primitive 	gamma point	fails WAVEFUNCTION LINEARLY DEPENDENT