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
|
############################################################################
# Below run commands
# Generate q-points
$QHA_DIR/bin/tetra.x
cp matdyn.init matdyn.init.tmp
cat kpts_out >> matdyn.init.tmp
echo EOF >>matdyn.init.tmp
mv matdyn.init.tmp matdyn.in
echo ' Recalculating omega(q) from C(R)'
$BIN_DIR/matdyn.x < matdyn.in > matdyn.out
nmodes=`head -1 frequency | cut -c 13-16 `
nkpt=`head -1 frequency | cut -c 23-26 `
natoms=`echo "scale=0; $nmodes/3" | bc -l`
#
cat >phdos1.in <<EOF
$nkpt $nmodes
$atoms
EOF
# Calculate partial phonon DOS
$QHA_DIR/bin/Partial_phonon_DOS.x < phdos1.in
#rm -f phdos1.in
cat >phdos.in <<EOF
$delta_e
$atoms
EOF
# Calculate total phonon DOS and atom projected phonon DOS
$QHA_DIR/bin/phonon_dos.x <frequency
#rm -f phdos.in
# Remove NaN from all phonon DOS files
cat >name <<EOF
PHDOS.out
EOF
cp PHDOS.out PHDOS.out.copy
$QHA_DIR/bin/Ghost_DOS.x <name >out
mv out PHDOS.out
#rm -f name
# Atomic related properties
cat >atom_info <<EOF
$natoms
$atoms
$mass
EOF
for Atom in $atoms
do
cat > atom_name <<EOF
$Atom
EOF
$QHA_DIR/bin/atom_info.x < atom_info > atom_mass
cat >name <<EOF
projected_DOS.$Atom
EOF
$QHA_DIR/bin/Ghost_DOS.x <name >out
mv out projected_DOS.$Atom
cp projected_DOS.$Atom projected.DOS
echo "# $Sysname $Atom $SysInfo" >>Thermodynamics.$Atom
$QHA_DIR/bin/Atom_projected_properties.x >>Thermodynamics.$Atom
#
# Mean Square Displacement calculations for each atoms
cat name Temperature atom_mass > displacement.in
$QHA_DIR/bin/Mean_square_displacement.x < displacement.in
mv Displacements Displacements.$Atom
done
# Debye Temperature calculations
$QHA_DIR/bin/Debye.x >> Theta_D
#rm -f T_Debey.in
# Finally, thermodynamic properties
#
# Parameters required for QHA calculations
# Total Phonon DOS file
# output file for C_V, S, Internal energy
#
cat >fqha.in <<EOF
PHDOS.out
$Sysname.QHA.out
EOF
cat Temperature >> fqha.in
$QHA_DIR/bin/F_QHA.x <fqha.in
#rm -f fqha.in
echo 'Phonon DOS and Quasiharmonic calculations have finished.'
echo 'Now you can analyse these data using Gnuplot or xmgrace'
echo 'Enjoy!'
|
