1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
|
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x to perform electronic structure"
$ECHO "calculations in the presence of a finite homogeneous electric field "
$ECHO "described through the modern theory of the polarization. The example"
$ECHO "shows how to calculate the high-frequency dielectric constant of Si"
$ECHO "and effective charges in AlAs"
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Si.pbe-rrkj.UPF Al.pz-vbc.UPF As.pz-bhs.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
cat > si.scf.efield.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='silicon',
lelfield=.true.,
nberrycyc=1
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
ecutwfc = 20.0
/
&electrons
diagonalization='david',
conv_thr = 1.0d-8,
mixing_beta = 0.5,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.d0
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS alat
Si -0.125 -0.125 -0.125
Si 0.375 0.375 -0.125
Si 0.375 -0.125 0.375
Si -0.125 0.375 0.375
Si 0.125 0.125 0.125
Si 0.625 0.625 0.125
Si 0.625 0.125 0.625
Si 0.125 0.625 0.625
K_POINTS {automatic}
3 3 7 0 0 0
EOF
$ECHO " running the PW calculation for bulk Si E_field=0.0 a.u. ...\c"
$PW_COMMAND < si.scf.efield.in > si.scf.efield.out
check_failure $?
$ECHO " done"
cat > si.scf.efield2.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='silicon',
lelfield=.true.,
nberrycyc=3
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
ecutwfc = 20.0
/
&electrons
diagonalization='david',
conv_thr = 1.0d-8,
mixing_beta = 0.5,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS alat
Si -0.125 -0.125 -0.125
Si 0.375 0.375 -0.125
Si 0.375 -0.125 0.375
Si -0.125 0.375 0.375
Si 0.125 0.125 0.125
Si 0.625 0.625 0.125
Si 0.625 0.125 0.625
Si 0.125 0.625 0.625
K_POINTS {automatic}
3 3 7 0 0 0
EOF
$ECHO " running the PW calculation for bulk Si E_field=0.001 a.u. ...\c"
$PW_COMMAND < si.scf.efield2.in > si.scf.efield2.out
check_failure $?
$ECHO " done"
cat > alas.scf.efield.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='alas',
lelfield=.true.,
nberrycyc=1
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/'
tprnfor=.true.
/
&system
ibrav= 1, celldm(1)=10.60, nat= 8, ntyp= 2,
ecutwfc = 20.0
/
&electrons
diagonalization='david',
conv_thr = 1.0d-8,
mixing_beta = 0.5,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.d0
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
As 74.90 As.pz-bhs.UPF
ATOMIC_POSITIONS alat
Al -0.125 -0.125 -0.125
Al 0.375 0.375 -0.125
Al 0.375 -0.125 0.375
Al -0.125 0.375 0.375
As 0.125 0.125 0.125
As 0.625 0.625 0.125
As 0.625 0.125 0.625
As 0.125 0.625 0.625
K_POINTS {automatic}
3 3 7 0 0 0
EOF
$ECHO " running the PW calculation for AlAs E_field=0.0 a.u. ...\c"
$PW_COMMAND < alas.scf.efield.in > alas.scf.efield.out
check_failure $?
$ECHO " done"
cat > alas.scf.efield2.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='alas',
lelfield=.true.,
nberrycyc=3
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/'
tprnfor=.true.
/
&system
ibrav= 1, celldm(1)=10.60, nat= 8, ntyp= 2
ecutwfc = 20.0
/
&electrons
diagonalization='david',
conv_thr = 1.0d-8,
mixing_beta = 0.5,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
As 74.90 As.pz-bhs.UPF
ATOMIC_POSITIONS alat
Al -0.125 -0.125 -0.125
Al 0.375 0.375 -0.125
Al 0.375 -0.125 0.375
Al -0.125 0.375 0.375
As 0.125 0.125 0.125
As 0.625 0.625 0.125
As 0.625 0.125 0.625
As 0.125 0.625 0.625
K_POINTS {automatic}
3 3 7 0 0 0
EOF
$ECHO " running the PW calculation for AlAs E_field=0.001 a.u. ...\c"
$PW_COMMAND < alas.scf.efield2.in > alas.scf.efield2.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/silicon $TMP_DIR/alas**
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
|
