MTU

Access
ssh $USER@rama.phy.mtu.edu
This works only from certain designated MTU machines.

Running /home/local/bin/load
and following on-screen instructions will provide access to all resources.

Important messages are flashed in terminal upon every login.
New Accounts
$USERNAME must be, barring non-MTU users, same as their MTU UserID.

Every user must belong to physics group so that they have access to all programs and can read others' data if necessary. Use the following command to create a new account:

useradd -g physics $USERNAME
chmod 750 /home/$USERNAME
rocks-user-sync

Use /home/local/sbin/mypasswd.pl to generate the initial password for new users. Read through the script to learn advantages of doing so.
Graphics Package for Crystal 06
Plot Band Structures & Density of States
Download URL: http://www.crystal.unito.it/Crgra2006/Crgra2006.html

Installation

  1. Modify band06
    1. Add set GRA6_EXEDIR=bin/linux-pgf
    2. Change alias gv kghostview to alias ggv kghostview (Line #2)
    3. Change gv $1_band06.ps & to ggv $1_band06.ps & (Line #73)
  2. Modify doss06 similarly

Usage

  1. Plotting Bands
    1. cp [PATH-TO]fort.25 filename.f25
    2. vi filename.band
      One may use the template band.con to specify plotting parameters
    3. ./band06 filename
  2. Plotting DOSS
    1. cp [PATH-TO]fort.25 filename.f25
    2. vi filename.doss
      One may use the template doss.con to specify plotting parameters
    3. ./doss06 filename

Additional Notes

  1. The existing fort.25 is not overwritten in a new CRYSTAL calculation. As such, for each new run, fort.25 needs to be removed or cleared.
  2. The Ef in BAND session is not right, but the Ef value in DOSS session is correct.