1#!/bin/sh
2
3# run from directory where this script is
4cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
5EXAMPLE_DIR=`pwd`
6
7# check whether echo has the -e option
8if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
9
10$ECHO
11$ECHO "$EXAMPLE_DIR : starting"
12$ECHO
13$ECHO "This example will calculate the initial state contribution for a Rh011 slab"
14
15# set the needed environment variables
16. ../../../environment_variables
17
18# required executables and pseudopotentials
19BIN_LIST="pw.x initial_state.x"
20PSEUDO_LIST="Rh.pbe-rrkjus_lb.UPF Rhs.pbe-rrkjus_lb.UPF"
21
22$ECHO
23$ECHO "  executables directory: $BIN_DIR"
24$ECHO "  pseudo directory:      $PSEUDO_DIR"
25$ECHO "  temporary directory:   $TMP_DIR"
26$ECHO
27$ECHO "  checking that needed directories and files exist...\c"
28
29# check for directories
30for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
31    if test ! -d $DIR ; then
32        $ECHO
33        $ECHO "ERROR: $DIR not existent or not a directory"
34        $ECHO "Aborting"
35        exit 1
36    fi
37done
38for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
39    if test ! -d $DIR ; then
40        mkdir $DIR
41    fi
42done
43cd $EXAMPLE_DIR/results
44
45# check for executables
46for FILE in $BIN_LIST ; do
47    if test ! -x $BIN_DIR/$FILE ; then
48        $ECHO
49        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
50        $ECHO "Aborting"
51        exit 1
52    fi
53done
54
55# check for pseudopotentials
56for FILE in $PSEUDO_LIST ; do
57    if test ! -r $PSEUDO_DIR/$FILE ; then
58       $ECHO
59       $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
60            $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
61    fi
62    if test $? != 0; then
63        $ECHO
64        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
65        $ECHO "Aborting"
66        exit 1
67    fi
68done
69$ECHO " done"
70
71# how to run executables
72PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
73IS_COMMAND="$PARA_PREFIX $BIN_DIR/initial_state.x $PARA_POSTFIX"
74$ECHO
75$ECHO "  running pw.x as: $PW_COMMAND"
76$ECHO "  running initial_state.x as: $IS_COMMAND"
77$ECHO
78
79#
80# self-consistent calculation. Note the definitions in ATOMIC_SPECIES and ntyp in &system
81#
82cat > rh011slab.scf.in << EOF
83 &control
84    calculation='scf',
85    restart_mode='from_scratch',
86    prefix='Rh011',
87    pseudo_dir = '$PSEUDO_DIR',
88    outdir='$TMP_DIR'
89 /
90&system
91    nat=5, ntyp=2,
92    ibrav=0, celldm(1)=10.31510000,
93    ecutwfc = 25, occupations='smearing', degauss = 0.02, smearing='mv',
94/
95&electrons
96    mixing_beta = 0.3
97    conv_thr =  1.0d-6
98/
99CELL_PARAMETERS alat
1000.50000000 0.00000000 0.00000000
1010.00000000 0.70710678 0.00000000
1020.00000000 0.00000000 3.00000000
103
104ATOMIC_SPECIES
105Rh    1.0   Rh.pbe-rrkjus_lb.UPF 
106Rhs   1.0   Rhs.pbe-rrkjus_lb.UPF
107
108ATOMIC_POSITIONS (alat)
109
110Rh     0.25000000     0.35000000     0.50000000
111Rh     0.00000000     0.00000000     0.25000000
112Rh     0.25000000     0.35000000     0.00000000
113Rh     0.00000000     0.00000000    -0.25000000
114Rh     0.25000000     0.35000000    -0.50000000
115
116K_POINTS {gamma}
117EOF
118$ECHO
119$ECHO "  running pw.x for Rh011 slab...\c"
120$PW_COMMAND < rh011slab.scf.in > rh011slab.scf.out
121check_failure $?
122$ECHO " done"
123
124# Initial state calculation as a post-processing tool
125#
126cat > rh011slab.istate.in << EOF
127&inputpp
128       prefix='Rh011',
129       outdir='$TMP_DIR'
130       excite(1) = 2,
131/
132EOF
133$ECHO
134$ECHO "  running initial_state.x for RhUS->RhsUS ...\c"
135$IS_COMMAND < rh011slab.istate.in > rh011slab.istate.out
136check_failure $?
137$ECHO " done"
138
139#
140#       Extract data and write results
141#
142enbulk=$(grep "atom   3 type  1" rh011slab.istate.out | head -n1 | cut -d" " -f 19)
143enlay1=$(grep "atom   2 type  1" rh011slab.istate.out | head -n1 | cut -d" " -f 19)
144ensurf=$(grep "atom   1 type  1" rh011slab.istate.out | head -n1 | cut -d" " -f 19)
145
146
147clssurfry=$(echo "scale=5; ($enbulk)-($ensurf)" | bc)
148clssurfev=$(echo "scale=5; (($enbulk)-($ensurf))*13.6" | bc)
149
150clslay1ry=$(echo "scale=5; ($enbulk)-($enlay1)" | bc)
151clslay1ev=$(echo "scale=5; (($enbulk)-($enlay1))*13.6" | bc)
152
153$ECHO "" > initial-state.txt
154$ECHO "IS contribution for the bulk atom: $enbulk (Ry)" >> initial-state.txt
155$ECHO "IS contribution for the surface atom: $ensurf (Ry)" >> initial-state.txt
156$ECHO "IS contribution for the layer(-1) atom: $enlay1 (Ry)" >> initial-state.txt
157$ECHO "" >> initial-state.txt
158$ECHO "------------------------------------------" >> initial-state.txt
159$ECHO "" >> initial-state.txt
160$ECHO "IS shift surface: $clssurfev (eV)" >> initial-state.txt
161$ECHO "IS shift layer(-1): $clslay1ev (eV)" >> initial-state.txt
162
163$ECHO
164$ECHO "  Results written in results/initial-state.txt !"
165$ECHO
166$ECHO "  cleaning $TMP_DIR...\c"
167rm -rf $TMP_DIR/Rh011.*
168
169$ECHO
170$ECHO "$EXAMPLE_DIR: done"
171
172