Extracting dielectric properties data from GW and BSE calculations

[nicholas_dimakis1]

Hello

I run the calculations shown at https://www.vasp.at/wiki/index.php/Diel ... _using_BSE. The input and output files are included. All calculations run successfully. However, I cannot extract the dielectric function information from the vasprun.xml files. The script extract_chi.sh

awk 'BEGIN{i=0} /HEAD OF MICRO/,\
/\/real/ \
{if ($1=="<r>") {a=$2 ; b=$3 ; c=$4 ; d=$5 ; i=i+1}} \
END{for (j=0;j<i/2;j++) print a[j],b[j],b[j+i/2]}' vasprun.xml > chi0.dat

awk 'BEGIN{i=0} /INVERSE MACRO/,\
/\/real/ \
{if ($1=="<r>") {a=$2 ; b=$3 ; c=$4 ; d=$5 ; i=i+1}} \
END{for (j=0;j<i/2;j++) print a[j],b[j],b[j+i/2]}' vasprun.xml > chi.dat

does not produce any files.

Thank you-Nick

[martin.schlipf]

This data is found in the GW output. If you apply the same commands to the vasprun.GW0.xml files, you will get the output.