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$ECHO "This example shows how to calculate Fermi surfaces colored with the Fermi velocity and projections."
14
15# set the needed environment variables
16. ../../../environment_variables
17
18# required executables and pseudopotentials
19BIN_LIST="pw.x fermi_velocity.x projwfc.x fermi_proj.x"
20PSEUDO_LIST="Mg.pbe-n-kjpaw_psl.0.3.0.upf B.pbe-n-kjpaw_psl.0.1.upf"
21
22$ECHO
23$ECHO "  executables directory: $BIN_DIR"
24$ECHO "  pseudo directory:      $PSEUDO_DIR"
25$ECHO "  temporary directory:   $TMP_DIR"
26$ECHO "  checking that needed directories and files exist...\c"
27
28# check for directories
29for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
30    if test ! -d $DIR ; then
31        $ECHO
32        $ECHO "ERROR: $DIR not existent or not a directory"
33        $ECHO "Aborting"
34        exit 1
35    fi
36done
37for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
38    if test ! -d $DIR ; then
39        mkdir $DIR
40    fi
41done
42cd $EXAMPLE_DIR/results
43
44# check for executables
45for FILE in $BIN_LIST ; do
46    if test ! -x $BIN_DIR/$FILE ; then
47        $ECHO
48        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
49        $ECHO "Aborting"
50        exit 1
51    fi
52done
53
54# check for pseudopotentials
55for FILE in $PSEUDO_LIST ; do
56    if test ! -r $PSEUDO_DIR/$FILE ; then
57       $ECHO
58       $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
59            $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
60    fi
61    if test $? != 0; then
62        $ECHO
63        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
64        $ECHO "Aborting"
65        exit 1
66    fi
67done
68$ECHO " done"
69
70# how to run executables
71PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
72PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
73FERMI_PROJ_COMMAND="$BIN_DIR/fermi_proj.x "
74FERMI_VELOCITY_COMMAND="$BIN_DIR/fermi_velocity.x "
75$ECHO
76$ECHO "  running pw.x as:             $PW_COMMAND"
77$ECHO "  running projwfc.x as:        $PROJWFC_COMMAND"
78$ECHO "  running fermi_velocity.x as: $FERMI_VELOCITY_COMMAND"
79$ECHO "  running fermi_proj.x as:     $FERMI_PROJ_COMMAND"
80$ECHO
81
82# self-consistent calculation
83cat > mgb2.scf.in << EOF
84&CONTROL
85 calculation = 'scf',
86  pseudo_dir = '$PSEUDO_DIR/',
87      prefix = 'mgb2' ,
88      outdir = '$TMP_DIR/'
89/
90&SYSTEM
91       ibrav = 4,
92   celldm(1) = 5.808563789,
93   celldm(3) = 1.145173082,
94         nat = 3,
95        ntyp = 2,
96     ecutwfc = 50.0 ,
97     ecutrho = 500.0 ,
98 occupations = 'tetrahedra_opt',
99/
100&ELECTRONS
101/
102ATOMIC_SPECIES
103 Mg    24.3050   Mg.pbe-n-kjpaw_psl.0.3.0.upf
104  B    10.811    B.pbe-n-kjpaw_psl.0.1.upf
105ATOMIC_POSITIONS crystal
106 Mg    0.000000000    0.000000000    0.000000000    
107  B    0.333333333    0.666666667    0.500000000    
108  B    0.666666667    0.333333333    0.500000000    
109K_POINTS automatic 
110 16 16 12 0 0 0
111EOF
112$ECHO "  running the scf calculation for MgB2...\c"
113$PW_COMMAND -in mgb2.scf.in > mgb2.scf.out
114check_failure $?
115$ECHO " done"
116
117$ECHO
118$ECHO "  Fermi velocity at the Fermi surface ..."
119
120$FERMI_VELOCITY_COMMAND -in mgb2.scf.in > FS_vf.out
121check_failure $?
122
123$ECHO
124$ECHO "  Calcuration of projections of atomic orbitals ..."
125
126cat > mgb2.proj.in << EOF
127&projwfc
128   outdir = '$TMP_DIR/'
129    prefix='mgb2'
130    Emin=-0.3422, 
131    Emax=10.0578, 
132    DeltaE=0.1
133/
1342
1356 10
136EOF
137$ECHO "  running projection calculation for MgB2...\c"
138$PROJWFC_COMMAND -in mgb2.proj.in > mgb2.proj.out
139check_failure $?
140$ECHO " done"
141
142$ECHO
143$ECHO "  Orbital projections at the Fermi Surface..."
144
145#
146# Step 2b-2. Run proj_fermi.x
147#
148$ECHO ""
149$ECHO "grep state mgb2.proj.out"
150$ECHO ""
151grep state mgb2.proj.out
152#
153$ECHO ""
154$ECHO " Compute B2pz-projected (Wfc6+Wfc10) fermi surfaces."
155$ECHO ""
156$FERMI_PROJ_COMMAND -in mgb2.proj.in > FS_b2pz.out
157check_failure $?
158$ECHO "mv proj.frmsf b2pz.frmsf"
159mv proj.frmsf b2pz.frmsf
160
161$ECHO
162$ECHO "  Use 'fermisurfer results/b2pz.frmsf' to plot the Fermi Surface"
163
164$ECHO "  cleaning $TMP_DIR...\c"
165rm -rf $TMP_DIR/mgb2.*
166$ECHO " done"
167
168$ECHO
169$ECHO "$EXAMPLE_DIR: done"
170