File: esm_data.sh

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#!/bin/sh
# Prints the ESM summary data (charge and potentials) to stdout
# Usage: esm_data.sh {pw output filename}
#
# Original version by Brandon Wood and Minoru Otani
#

echo '#   z (A)   Tot chg (e)   Avg v_hartree        Avg v_local  Avg v_hart+v_loc'
echo '#                                  (eV)               (eV)              (eV)'
ngrid=`grep 'Dense  grid:' $1 | awk -F ',' '{print $3}' | sed 's/)//'`
let ngrid="$ngrid+5"
grep -A${ngrid} 'ESM Charge and Potential' $1 | tail -n${ngrid} | tail -n+6