#!/bin/bash -l
#SBATCH --job-name=Boltztrap
#SBATCH --account=rrg-szpunarb-ad
#SBATCH --nodes=1
#SBATCH --tasks-per-node=48
#SBATCH --mem=0
#SBATCH --time=1:00:00

# Load the modules:
module load gcc openmpi netcdf-mpi/4.9.2 mpi4py/3.1.6 python/3.11
source ~/my_venv/bin/activate

#To get help on running instructions:
btp2 -h
#Interpolate bands reads vasprun.xml file located in directory
#btp2 -vv interpolate -m 3 /home/szpunarb/scratch/UC2/BOLTZTRAPUC2/datafcc
#Calculate transport properties from 100-1600 K
btp2 -vv integrate interpolation.bt2 100:1700:100

deactivate