DFTB+
Running a bunch of DFTB+ jobs (May-2015)
One can submit a bunch of DFTB+ jobs (on a PC). Here is a small script (write your own, according to your needs). Submit the job as shown in the bold line.
Running DFTB+
#!/bin/bash
# Current working directory
cwd=$(pwd)
# Get the directory names
#ls * > directory_names
# Enter each directory and find the file names
#for i in $(cat directory_names)
#do
# cd ${i}
ls *.xyz > file_names
# Create a separate directory for each of the file names
# and move them into the respective directories
for j in $(cat file_names)
do
var1=$(basename ${j} .xyz) # here var1 is the filename with coordinates
mkdir ${var1}
mv ${var1}".xyz" ${var1}
# Creating a separate directory for DFTB3 calculations and running them
mkdir ${var1}/opt_dftb3
cp ${var1}/${var1}".xyz" ${var1}/opt_dftb3/input.xyz
sed -i 's/C/1/g' ${var1}/opt_dftb3/input.xyz
sed -i 's/H/2/g' ${var1}/opt_dftb3/input.xyz
# Need to copy the skf and dftb_in file from the directory where the script is running
cp ${cwd}/C-C.skf ${cwd}/C-H.skf ${cwd}/H-H.skf ${cwd}/H-C.skf ${cwd}/dftb_in.hsd ${var1}/opt_dftb3/
cd ${var1}/opt_dftb3/
~/Softwares/DFTB_plus/source_code/dftb+_1.2.2_src/prg_dftb/_obj_x86_64-linux-gfortran/dftb+ < dftb_in.hsd > output.log
cd ../../
done
# cd ../
#done