Extracting dielectric properties data from GW and BSE calculations
Posted: Sat Jun 18, 2022 11:05 pm
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
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