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.

• BoltzTraP Home Page

Version

• 1.2.3

Authorized Users

• CIRCE account holders

Platform

• CIRCE cluster

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 via Web Apps

BoltzTraP is available to run on the cluster via Apps by clicking [1]. The application user’s guide can be downloaded at the bottom of this page.

Running BoltzTraP on CIRCE via the Command Line

Modules

Before running a job, you must first set up your environment properly. Here are the required module files:

• apps/boltztrap/1.2.3

To run BoltzTraP on the cluster, ensure that you use ‘module add’ prior to using any BoltzTraP executables. See Modules for more information.

Submitting Jobs

The BoltzTraP guide is essential to understanding the application and making the most of it. The guide and this page should be all you need to get started with your calculations. The user’s guide is located in the application directory on CIRCE listed below.

• BoltzTraP User’s Guide: /apps/boltztrap/1.2.3/doc/UserGuide.pdf

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. For help on submitting jobs to the queue, see our SLURM User’s Guide. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.

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

or, by using the custom ‘makedef’ script:

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

Up to 4 additional options can be included as needed.

Then, you can change to your job’s directory, and run the sbatch command to submit the job:

cd my/job/directory
sbatch ./boltztrap-test.sh

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

Examples

The following folder contains input parameters for known BoltzTraP benchmarks and tutorials:

• /apps/boltztrap/1.2.3/tests

More Job Information

See the following for more detailed job submission information:

• SLURM User’s Guide
• Scheduling and Dispatch Policies
• Advanced Submit Techniques

Reporting Bugs

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