ASA (lm) Partial DOS

Table of Contents

Preliminaries


This tutorial assumes you have cloned and built the lm repository (located here). For the purpose of demonstration, lm will refer to the location of the cloned repository. In practice, this directory can be named differently.

All instances of commands assume the starting position is (this can be checked with the pwd command)

$ ~/your_build_directory/

With your_build_directory being the directory the lm repository was built in to. Note: You will require files in the repository and those of the built suite, so it is advised to build in to the same directory as the repository itself.

Tutorial


For the purpose of the demonstration, we will use the Cr3Si6 input file generated in this tutorial, ctrl.cr3si6.

Placing the ctrl.cr3si6 file in the same directory as the lm program, we can run the command

$ lm cr3si6 -vnsph=1 -vnit=0 --pr30,31
$ lmdos cr3si6 -vnk=16 -vmet=1 --iactiv --pr30

The latter command will prompt you, to which you should enter

$ 1001 -1 .3

And then hit RETURN. This will create a dos.cr3si6 file.

This file can then be used with pldos and the plotting package fplot to plot the partial DOS. To do this, execute the command

$ echo 8 7 / | pldos -fplot '-lst=1,2,3;4,5,6' dos.si

Which creates dosp.dat and a plot.pldos file. The plot.pldos file holds the commands that fplot requires to plot. These can be used with

$ fplot -disp -pr10 -f plot.dos

Generating a ps.dat file – your partial DOS plotting.


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