BoltzTraP

Description

From the BoltzTraP homepage: Boltzmann Transport Properties (BoltzTraP) is a program for calculating the semi-classic transport coefficients of materials from First Principles electronic band structures. The code uses a mesh of self-consistent band energies and is interfaced to the WIEN2k, AB-INIT, SIESTA, VASP and QuantumEspresso programs.

Version

1.2.3

Authorized Users

CIRCE account holders
RRA account holders
SC account holders

Platforms

CIRCE cluster
RRA cluster
SC cluster

Modules

BoltzTraP requires the following module file to run:

apps/boltztrap/1.2.3

See Modules for more information.

Note to Users about using BoltzTraP

Published results arising from use of the BoltzTraP code should acknowledge the program with an appropriate citation. The program has been documented in Computer Physics Communications.

Madsen, G. K. H.* and Singh, D. J.; Comput. Phys. Commun. 2006 175, 67

Running BoltzTraP on CIRCE/SC via the Command Line

Submitting Jobs

The BoltzTraP user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

Note on CIRCE: Make sure to run your jobs from your $WORK directory!
Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

If, for example, you have a BoltzTraP input file named BoltzTraP.def, you would set up a submit script like this:

The script below (for testing, name it “boltztrap-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue..

#!/bin/bash
#
#SBATCH --comment=boltztrap-test
#SBATCH --ntasks=1
#SBATCH --job-name=boltztrap-test
#SBATCH --output=output.%j.boltztrap-test
#SBATCH --time=01:00:00

#### SLURM 1 processor BoltzTraP test to run for 1 hour.

module purge
module load apps/boltztrap/1.2.3

boltztrap BoltzTraP.def

Creating a BoltzTraP.def file is outlined in the User Guide. There are a couple of ways to create one from the command line by either using the included ‘x_trans’ script using the “-f” flag with appropriate filename (sans extension) and “-d” flag:

[user@login0 jobdir]$ module load apps/boltztrap/1.2.3
[user@login0 jobdir]$ x_trans -f FileName -d BoltzTraP

or, by using the custom ‘makedef’ script:

[user@login0 jobdir]$ module load apps/boltztrap/1.2.3
[user@login0 jobdir]$ makedef FileName [opt1] [opt2] [opt3] [opt4]

Up to 4 additional options can be included as needed.
Next, you can change to your job’s directory, and run the sbatch command to submit the job:

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./boltztrap-test.sh

You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

BoltzTraP Home Page
- http://www.icams.de/boltztrap
BoltzTraP User Guide
- /apps/boltztrap/1.2.3/doc/UserGuide.pdf

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

BoltzTraP Known Tests
- /apps/boltztrap/1.2.3/tests

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with BoltzTraP to the IT Help Desk: rc-help@usf.edu