converg.sh ========== This page contains a bash script to supervise the convergence of force in VASP calculation. Fixed atoms are not considered here. .. include ../../warnings/gnuplot.txt :: #!/bin/sh # eliminate forces of fixed atoms #lipai@mail.ustc.edu.cn fix=$1 if test -z $1; then fix=0 fi # get data form OUTCAR awk -v fix="$fix" '/POSITION/,/drift/{ if($1~/^[0-9.]+$/&&$3>=fix) print $1,$2,$3,sqrt($4*$4+$5*$5+$6*$6i); else if($1=="total") print $0 }' OUTCAR >temp.f awk '{ if($1=="total") {print ++i,a;a=0} else {if(a<$4) a=$4} }' temp.f >force.conv sed -i '1,9d' force.conv rm temp.f awk '/entropy=/{if(i<9) i++;else print ++i,$7}' OUTCAR >energy.conv # plot gnuplot <