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make_ps
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make_ps
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#!/bin/bash
#!
#! Copyright (C) 2010-2013 Andrea Dal Corso
#! This file is distributed under the terms of the
#! GNU General Public License. See the file `License'
#! in the root directory of the present distribution,
#! or http://www.gnu.org/copyleft/gpl.txt .
#!
. ../QE_path
element='all'
# do not change after this line. Uncomment the appropriate line if
# you want to test the additional PPs or to use a version of
# QE < 5.0 (at your own risk).
work=./WORK
# For QE < 5.0
#. $PWDIR/example/environment_variables
#
. $PWDIR/environment_variables
BIN_DIR=$PWDIR/bin
mkdir $work >& /dev/null
mkdir PSEUDOPOTENTIALS >& /dev/null
#
# These two files generate PAW and US PPs for all elements. These are
# high accuracy - high kinetic energy cut-off PPs.
#
. ../paw_ps_high.job
. ../us_ps_high.job
#
# These two files generate additional PAW and US PPs for some elements.
# These are less accurate PP than the previous one but require
# lower kinetic energy cut-off or have less projectors or less semicore
# states.
#
. ../paw_ps_low.job
. ../us_ps_low.job
# Uncomment the following line to generate the old pslibrary 0.3.1 PPs.
#
#. ../paw_ps_collection.job
#. ../us_ps_collection.job
# Uncomment the following line to generate the NC-PPs. Be very careful
# these PPs are completely untested.
#
#. ../nc_ps_collection.job
# Uncomment the following line to generate additional PAW data sets. Be
# careful these PPs might have problems.
#
#. ../paw_ps_collection_tot.job
# Uncomment the following line to generate additional PAW data sets.
# These are alternative data sets.
#
#. ../paw_ps_collection_alt.job
# Old PP files for Lanthanides.
# Require an atomic code with svn version older than 10324.
# This file is obsolete. The PPs have been moved to paw_ps_low and corrected.
#
#. ../paw_lan_collection.job
# Uncomment the following line to generate additional US-PPs. Be
# careful these PPs might have problems.
#
#. ../us_ps_collection_tot.job
# Uncomment the following line to generate additional US-PPs.
# These are alternative PPs
#
#. ../us_ps_collection_alt.job
# Old PP files for Lanthanides.
# Require an atomic code with svn version older than 10324.
# This file is obsolete. The PPs have been moved to us_ps_low and corrected.
#
#. ../us_lan_collection.job
ld1_command="$PARA_PREFIX $BIN_DIR/ld1.x $PARA_POSTFIX"
echo "ld1_command =" $ld1_command
for elem in $element ; do
if [ $elem = "all" ] ;
then
for atom in *.in ; do
echo -e "Making $atom ...\c"
$ld1_command < ./$atom > $work/$atom.out
echo ' Done'
done
else
for atom in "$elem"*.in ; do
echo -e "Making $atom ...\c"
$ld1_command < ./$atom > $work/$atom.out
echo ' Done'
done
fi
done
\mv *.UPF PSEUDOPOTENTIALS
\mv *.in WORK