Make nbands-epsopt-data-converge compatible with vasp5.4.1

kavanase · Sep 11, 2023 · e709616 · e709616
1 parent befb0ff
commit e709616
Showing 1 changed file with 15 additions and 9 deletions.
diff --git a/bin/nbands-epsopt-data-converge b/bin/nbands-epsopt-data-converge
@@ -4,21 +4,27 @@ rm -f data # delete data file if exists
 # Note that we ignore off-diagonal elements in this script
 n=0
 shopt -s extglob
-for i in {!(*_*),*_*}/CONTCAR 
+for i in {!(*_*),*_*}/OUTCAR
 do
-  if ! [[ $i == "*_*/CONTCAR" ]]
+  if ! [[ $i == "*_*/OUTCAR" ]]
   then
-  if ! [[ $i == "!(*_*)/CONTCAR" ]]
+  if ! [[ $i == "!(*_*)/OUTCAR" ]]
   then
 
-  folder=${i/CONTCAR/}
+  folder=${i/OUTCAR/}
   name=${folder//[\/]/} # folder name without slashes
 
-  n_atoms=$(sed '7q;d' $i | awk '{sum=0; for (i=1; i<=NF; i++) { sum+= $i } print sum}') # sum over row 7 of the CONTCAR
-  optic_dielectric_tensor=$(grep -s -A 3 "frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density" $folder/OUTCAR | tail -1 | tr -d '\n') # tr is to remove the trailing newline
-  optic_dielectric_tensorX=$(grep -s -A 3 "frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density" $folder/OUTCAR | tail -1 | awk '{print $2}' | tr -d '\n')
-  optic_dielectric_tensorY=$(grep -s -A 3 "frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density" $folder/OUTCAR | tail -1 | awk '{print $3}' | tr -d '\n')
-  optic_dielectric_tensorZ=$(grep -s -A 3 "frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density" $folder/OUTCAR | tail -1 | awk '{print $4}' | tr -d '\n')
+#  optic_dielectric_tensor=$(grep -s -A 3 "frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density" $folder/OUTCAR | tail -1 | tr -d '\n') # tr is to remove the trailing newline
+  vasp_optics_string="frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects)"
+  if grep -q "$vasp_optics_string density-density" "$folder/OUTCAR"; then
+    optic_dielectric_tensorX=$(grep -s -A 3 "$vasp_optics_string density-density" $folder/OUTCAR | tail -1 | awk '{print $2}' | tr -d '\n')
+    optic_dielectric_tensorY=$(grep -s -A 3 "$vasp_optics_string density-density" $folder/OUTCAR | tail -1 | awk '{print $3}' | tr -d '\n')
+    optic_dielectric_tensorZ=$(grep -s -A 3 "$vasp_optics_string density-density" $folder/OUTCAR | tail -1 | awk '{print $4}' | tr -d '\n')
+  else
+    optic_dielectric_tensorX=$(grep -s -A 3 "$vasp_optics_string" $folder/OUTCAR | tail -1 | awk '{print $2}' | tr -d '\n')
+    optic_dielectric_tensorY=$(grep -s -A 3 "$vasp_optics_string" $folder/OUTCAR | tail -1 | awk '{print $3}' | tr -d '\n')
+    optic_dielectric_tensorZ=$(grep -s -A 3 "$vasp_optics_string" $folder/OUTCAR | tail -1 | awk '{print $4}' | tr -d '\n')
+  fi
 
   echo -n -e "$name\t$optic_dielectric_tensorX\t$optic_dielectric_tensorY\t$optic_dielectric_tensorZ" >> data