BoltzTraP
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
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 here. 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 under "Additional Documentation"
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
Additional Documentation
- /apps/boltztrap/1.2.3/doc/UserGuide.pdf
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:
Reporting Bugs
Report bugs with BoltzTraP to the IT Help Desk: rc-help@usf.edu