/usr/share/xcrysden/scripts/pwo2xsf_neb.awk is in xcrysden-data 1.5.53-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Author: #
# ------ #
# Anton Kokalj Email: Tone.Kokalj@ijs.si #
# Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 #
# Jozef Stefan Institute Fax: x 386 1 477 3811 #
# Jamova 39, SI-1000 Ljubljana #
# SLOVENIA #
# #
# Source: $XCRYSDEN_TOPDIR/scripts/pwo2xsf_neb.awk
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
#
# Purpose: extract all coordinates and forces from the NEB (path) PW.out file for PWscf-v2.0 or latter
# BEWARE: NEB (path) and variable-cell is currently not supported
#
# Written by Tone Kokalj on Thu Jan 5 14:16:36 CET 2006
# ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
function PrintSpecies() {
if (dimen==0) print "MOLECULE";
else if (dimen==1) print "POLYMER";
else if (dimen==2) print "SLAB";
else print "CRYSTAL";
}
function PrintPrimVec(is_vc,ith,vec) {
if (!is_vc) printf "PRIMVEC\n";
else printf "PRIMVEC %d\n",ith;
printf " %15.10f %15.10f %15.10f\n", v[0,0], v[0,1], v[0,2];
printf " %15.10f %15.10f %15.10f\n", v[1,0], v[1,1], v[1,2];
printf " %15.10f %15.10f %15.10f\n", v[2,0], v[2,1], v[2,2];
}
function PrintPrimCoor(istep, nat, atom, x, y, z, fx, fy, fz) {
print " PRIMCOORD", istep;
print nat, 1;
for(i=0; i<nat; i++) {
printf " %3s % 15.10f % 15.10f % 15.10f % 15.10f % 15.10f % 15.10f\n", atom[i], x[i], y[i], z[i], fx[i], fy[i], fz[i];
}
}
function GetInitCoor(nat, scale, atom, x, y, z) {
for(i=0; i<nat; i++) {
atom[i]=$2;
split($0,rec,"("); split(rec[3],coor," ");
x[i]= scale*coor[1]; y[i]=scale*coor[2]; z[i]=scale*coor[3];
getline;
}
}
function make_error(message,status) {
printf "ERROR: %s\n", message;
error_status=status;
exit status;
}
BEGIN {
bohr=0.529177;
istep=1;
}
/celldm\(1\)=/ { a0=$2*bohr; scale=a0; l_scale=a0; }
/number of atoms/ { nat=$NF; }
/crystal axes:/ {
# read the lattice-vectors
for (i=0; i<3; i++) {
getline;
split($0,rec,/\(/);
split(rec[3],vecstr," ");
for (j=1; j<4; j++) v[i,j-1] = vecstr[j] * a0;
#for (j=4; j<7; j++) v[i,j-4] = $j * a0;
}
if (istep==1) {
PrintSpecies();
PrintPrimVec(is_vc,istep,v);
}
}
/Cartesian axes/ {
# read INITIAL coordinates
getline; getline; getline;
GetInitCoor(nat, a0, atom, x, y, z);
}
/Forces acting on atoms/ {
# read forces
while ( $1 != "atom" ) {
if (getline <= 0) {
# unexpected EOF or error; set forces to zero
for(i=0; i<nat; i++) {
fx[i]=0.0; fy[i]=0.0; fz[i]=0.0;
}
next;
}
}
for(i=0; i<nat; i++) {
if (NF != 9) make_error("error reading Forces records",1);
fx[i]=$7; fy[i]=$8; fz[i]=$9;
getline;
}
PrintPrimCoor(istep, nat, atom, x, y, z, fx, fy, fz);
istep++;
}
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