mirror of https://gitlab.com/QEF/q-e.git
137 lines
3.4 KiB
Bash
Executable File
137 lines
3.4 KiB
Bash
Executable File
!
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! Copyright (C) 2012 Carlo Nervi
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#!/bin/bash
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if [ $# != 1 ]; then
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printf "Usage: castep2qe.sh File (.cell extension not required!)\n Requires File.cell\n"
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exit
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fi
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if [ ! -f $1.cell ]; then
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echo "Error. Cannot find file $1.cell"
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exit
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fi
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#
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# 1 Bohr = 0.529177249 Angstrom
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#
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awk -v FILE="$1" '
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BEGIN {bohr = 0.52917720859;}
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/%BLOCK LATTICE_CART/ {
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for (i=0; i<3; i++) {
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getline;
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cell_px[i] = $1;
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cell_py[i] = $2;
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cell_pz[i] = $3;
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}
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}
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/%BLOCK POSITIONS_FRAC/ {
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natom=0;
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getline;
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do {
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frac[natom++] = $0;
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getline;
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} while ($0 !~ /%ENDBLOCK POSITIONS_FRAC/)
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}
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/%BLOCK KPOINTS_LIST/ {
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nks=0;
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getline;
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do {
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kpout[nks++] = sprintf (" %19.15f %19.15f %19.15f %19.15f", $1, $2, $3, $4);
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getline;
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} while ($0 !~ /%ENDBLOCK KPOINTS_LIST/)
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}
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/%BLOCK SPECIES_MASS/ {
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nspec=0;
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getline;
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do {
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species_symb[nspec] = $1;
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species_mass[nspec] = $2;
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nspec++;
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getline;
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} while ($0 !~ /%ENDBLOCK SPECIES_MASS/)
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}
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/%BLOCK SPECIES_POT/ {
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npot=0;
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getline;
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do {
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pot_symb[npot] = $1;
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pot_ps[npot] = $2;
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npot++;
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getline;
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} while ($0 !~ /%ENDBLOCK SPECIES_POT/)
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}
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END {
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print "&CONTROL"
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print " title = \x027" FILE "\x027"
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print " calculation = \x027" "relax\x027"
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print " restart_mode = \x027" "from_scratch\x027"
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print " outdir = \x27" "./1\x027"
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print " pseudo_dir = \x027" "../PP/atompaw\x027"
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print " prefix = \x027" FILE "\x027"
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print " disk_io = \x027" "none\x027"
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print " verbosity = \x027" "default\x027"
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print " etot_conv_thr = 0.00001"
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print " forc_conv_thr = 0.0001"
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print " nstep = 680"
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print " tstress = .true."
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print " tprnfor = .true."
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print " /"
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print " &SYSTEM"
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print " ibrav = 0"
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print " nat = " natom
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print " ntyp = " nspec
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print " ecutwfc = 60"
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print " ecutrho = 600"
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print "! london = .true."
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print " /"
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print " &ELECTRONS"
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print " electron_maxstep = 200"
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print " conv_thr = 1.0D-7"
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print " diago_thr_init = 1e-4"
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print " startingpot = \x027" "atomic\x027"
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print " startingwfc = \x027" "atomic\x027"
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print " mixing_mode = \x027" "plain\x027"
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print " mixing_beta = 0.5"
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print " mixing_ndim = 8"
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print " diagonalization = \x027" "david\x027"
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print " /"
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print "&IONS"
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print " ion_dynamics = \x027" "bfgs\x027"
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print " /"
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print "\n"
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print "ATOMIC_SPECIES"
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if (npot != nspec) {
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print "Error; npot [" npot "] != nspec [" nspec "]"
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exit;
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}
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for (i=0; i< npot; i++) printf " %3s %14.10f %s\n", species_symb[i], species_mass[i], pot_ps[i];
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print "\nATOMIC_POSITIONS crystal"
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for (i=0; i< natom; i++) print frac[i];
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print "\nK_POINTS crystal"
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print nks;
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for (i=0; i<nks; i++) print kpout[i];
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print "\nCELL_PARAMETERS"
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for (i=0; i<3; i++) printf " %19.15f %19.15f %19.15f\n", cell_px[i]/bohr, cell_py[i]/bohr, cell_pz[i]/bohr;
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print "\n\n\n"
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}
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' $1.cell
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