/usr/share/xcrysden/scripts/pwo2xsf_opt.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_opt.awk
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
#
# Purpose: extract the LATEST or OPTIMIZED coordinates for PWscf-v2.0 or latter
#
# Written by Tone Kokalj on Mon Feb 9 12:48:10 CET 2004
# ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
function PrintSpecies() {
if (dimen==0) print "MOLECULE";
else if (dimen==1) print "POLYMER";
else if (dimen==2) print "SLAB";
else print "CRYSTAL";
}
function CheckAtoms() {
if (nat < 1) {
print "ERROR: no atoms found";
error_status=1;
exit 1;
}
}
function CrysToCartCoor(i,v,a,b,c) {
# Crystal --> Cartesian (ANGSTROM units) conversion
x[i] = v[0,0]*a + v[1,0]*b + v[2,0]*c;
y[i] = v[0,1]*a + v[1,1]*b + v[2,1]*c;
z[i] = v[0,2]*a + v[1,2]*b + v[2,2]*c;
}
function make_error(message,status) {
printf "ERROR: %s\n", message;
error_status=status;
exit status;
}
BEGIN {
nat=0;
opt_coor_found=0;
error_status=0;
bohr=0.529177
}
/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;
}
}
$1 == "CELL_PARAMETERS" {
# read the lattice-vectors (type=OPTIMIZED)
opt_coor_found=1;
ff=l_scale;
if ( $2 ~ /alat/ ) ff=a0;
else if ( $2 ~ /angstrom/ ) ff=1.0;
else if ( $2 ~ /bohr/ ) ff=bohr;
CheckAtoms();
for (i=0; i<3; i++) {
getline;
if (NF != 3) make_error("error reading CELL_PARAMETERS records",1);
for (j=1; j<4; j++) {
v[i,j-1] = ff * $j;
}
}
}
$1 == "ATOMIC_POSITIONS" {
crystal_coor=0;
if ( $2 ~ /alat/ ) scale=a0;
else if ( $2 ~ /angstrom/ ) scale=1.0;
else if ( $2 ~ /bohr/ ) scale=bohr;
else if ( $2 ~ /crystal/ ) {
scale=1.0;
crystal_coor=1;
}
CheckAtoms();
for(i=0; i<nat; i++) {
getline;
if (NF != 4 && NF != 7) make_error("error reading ATOMIC_POSITIONS records",1);
atom[i]=$1;
a=scale*$2;
b=scale*$3;
c=scale*$4;
if (crystal_coor) {
CrysToCartCoor(i,v,a,b,c);
} else {
x[i]=a; y[i]=b; z[i]=c;
}
}
}
/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;
}
}
/Begin final coordinates/ {
opt_coor_found=1;
}
/Final estimate of positions/ {
# the PWscf v.1.3.0 has still this record
opt_coor_found=1;
}
END {
if (error_status==0) {
if (t=="OPTIMIZED" && !opt_coor_found) {
print "ERROR: no optimized coordinates";
exit 1;
}
PrintSpecies();
printf "PRIMVEC\n";
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];
printf "PRIMCOORD\n %d 1\n", nat;
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];
}
}
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