NOTE: Sometimes parentheses are followed with a directory name or a file name. These are simply the sample names. You can name your files however you please.
First, log into the h205 machines. Click here for instructions. You may want to create a new directory to put all your files/calculations.
Then, create your CTRL file, using pico, emacs, or some other text editing program (Click here for instructions). The LMTO package runs calculations off of the file named CTRL (what is referenced in the manual as the CTRL file). After running calculations, it resaves the new CTRL file over the original CTRL file, which you can then use to run additional calculations. You may want to save CTRL file under a different name before running another set of calculations. This way you can reference back to the results without having to go through all the calculations that you ran leading up to that CTRL file without having to run all the calculations over again.
To actually run programs, type type /packages/lmto/lmt047/[program name] in the terminal. This runs the program that is in the type /packages/lmto/lmt047/ directory. You can see what these programs are by typing "ls /packages/lmto/lmt047" This lists everything that is in that directory. For example, as explained in further detail in the tutorial section, we can create a CTRL file with atom positions by running the program type lminit.run. So do to this, we type type /packages/lmto/lmt047/lminit.run.
You will also want to save the actual output that results after running each set of calculations. To do this, type >[file name] after the command that runs a program. For example:
/packages/lmto/lmt047/lminit.run >Test1.out will run the calculations and save the output in a file called Test1.out.
Error messages that result from running a program will be put into a file called ERR. Instead of going through an entire output file to find error messages, you can open ERR to concisely view all errors. After making changes to attempt to fix these errors, it may be a good idea to completely remove the ERR file, then rerun your program. Any errors that still exist will be saved into a new ERR file. The reason for doing this is new error messages are being added to the ERR file, but once they are fixed, they are not necessarily removed. So the best way to see if you fixed an error is to delete the ERR file, rerun the program, and see if the errors appear in the new ERR file.
NOTE Warning messages will also appear in the ERR file. Often times these can be ignored - they do no inhibit performing calculations.
Types of programs
All executable programs that you can run off of your CTRL file are in the main directory and fall under 1 of 4 categories:
(i) Programs to construct and check the data in the main input file (CTRL)
(ii) Programs to calculate the structure constants and performe self-consistent calculations
(iii) Programs to calculate the data to be displayed
(iv) Plot programs
A description of all the programs available can be found here.
Tutorial Steps 7-13 (bottom of the page) describe how you use some of these programs.
Notes on CTRL files/terminology
Again, these programs all run calculations off of the file that is saved as CTRL. After running through calculations, it saves the result over the original CTRL file. So essentially what you are doing is continuously modifying the same file.
On the left of the file you will find what the manual refers to as categories. To the right of the categories are what the manual refers to as tokens. For example, looking at the following portion of a CTRL file:
PLOT ORIGIN=0 0 0
R1=1 0 0 NDELR1=0
R2=0 1 0 NDELR2=0
R3=0 0 1 NDELR3=0
BZ NKABC=4 4 4 TETRA=T METAL=T
N=0 W=.005 RANGE=5 NPTS=1001
EWALD NKDMX=250 AS=2 TOL=.000001
PLOT, BZ, and EWALD are classified as categories. ORIGIN and FORMAT are referenced as tokens under the PLOT category. Similarly, BZ is a category, and NKABC, TETRA, METAL, and TOL are tokens that fall under that category. You can find out what these categories and tokens tell you in the manual (Click here).