-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy path32h2o.fdf
165 lines (151 loc) · 4.92 KB
/
32h2o.fdf
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
#
# Test liquid system with 32 molecules of H2O
#
SystemName 32H2O
SystemLabel 32h2o
NumberOfSpecies 2
NumberOfAtoms 96
%block ChemicalSpeciesLabel
1 8 O
2 1 H
%endblock ChemicalSpeciesLabel
LatticeConstant 9.85467 Ang
%block LatticeParameters
1.0 1.0 1.0 90 90 90
%endblock LatticeParameters
AtomicCoordinatesFormat Ang
xc.functional VDW
xc.authors BH
#%block AtomicMass #Erase this block if you want to do H and not Deuterium
# 2 1.0
#%endblock AtomicMass
%Block PAO.Basis
O 3 -0.24233
n=2 0 2 E 23.36061 3.39721
4.50769 2.64066
1.00000 1.00000
n=2 1 2 E 2.78334 5.14253
6.14996 2.59356
1.00000 1.00000
n=3 2 1 E 63.98188 0.16104
3.54403
1.00000
H 2 0.46527
n=1 0 2 E 99.93138 2.59932
4.20357 1.84463
1.00000 1.00000
n=2 1 1 E 24.56504 2.20231
3.52816
1.00000
%EndBlock PAO.Basis
MeshCutoff 150.0 Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 50 # Maximum number of SCF iter
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.NumberPulay 3
#DM.UseSaveDM
SolutionMethod diagon # OrderN or Diagon # KEEP THIS LINE
MD.TypeOfRun forces
#LongOutput
#WriteCoorXmol
#WriteMDXmol
#WriteMDHistory
%block AtomicCoordinatesAndAtomicSpecies
1.149763 3.930869 6.077860 1
0.695845 3.446796 6.021202 2
0.617447 3.593996 5.260965 2
1.471256 6.948964 6.227149 1
1.631954 6.065514 6.627246 2
1.165904 7.530138 7.006488 2
6.413742 0.160629 7.408398 1
7.282360 0.061545 7.890804 2
6.054614 1.042976 7.694801 2
6.403708 8.680290 0.961849 1
5.712629 9.083231 0.396726 2
6.695224 9.399029 1.749133 2
5.419394 6.887829 2.937558 1
5.599774 7.591746 2.256959 2
4.835327 7.238750 3.676408 2
0.669494 3.438110 3.282414 1
1.318195 4.190816 3.172858 2
0.929215 2.764287 2.609511 2
0.296392 6.746760 3.791465 1
0.512939 6.750263 4.766589 2
0.618866 6.359214 3.620243 2
5.404194 2.493809 8.403741 1
5.330319 2.421052 9.394023 2
5.632883 3.440517 8.231423 2
3.926457 7.071938 5.088028 1
3.967801 6.062974 5.152111 2
2.968814 7.261339 5.293305 2
9.365027 5.752790 8.546292 1
9.244110 5.400072 7.639740 2
9.884582 4.987016 9.137508 2
4.605422 0.503719 3.733005 1
4.261435 0.800491 4.609874 2
4.599239 1.267152 3.096610 2
5.370278 2.293502 1.487038 1
6.290106 2.139941 1.800776 2
5.056578 3.196822 1.800751 2
7.105582 0.327485 2.771319 1
6.408121 0.274490 3.474125 2
8.041088 -0.087095 3.049434 2
5.742718 5.409037 8.357327 1
5.596743 6.273103 7.872044 2
6.360538 5.662784 9.122740 2
1.605504 4.784177 2.609190 1
0.877393 4.153350 2.910733 2
1.274512 5.664924 2.981668 2
7.404368 6.264578 0.325677 1
8.171591 6.181025 -0.336652 2
7.125754 7.222572 0.440942 2
3.299683 1.161051 6.401752 1
3.585446 1.813281 7.092305 2
3.144080 0.318908 6.872376 2
0.683375 8.063793 8.500630 1
1.579406 8.049579 8.976100 2
0.256850 7.147617 8.619789 2
3.125908 7.820655 9.508070 1
3.764592 7.996767 8.748264 2
3.174538 6.798277 9.579083 2
3.437819 5.237390 -0.363028 1
3.660727 4.923805 0.568732 2
4.355965 5.285056 -0.817101 2
7.860039 5.743942 2.906928 1
7.806468 5.857325 1.902724 2
6.984010 6.130735 3.192519 2
4.173745 4.602393 2.131839 1
4.619224 5.454582 2.422092 2
3.223471 4.618172 2.479301 2
2.808586 8.881732 2.138133 1
3.595858 9.130288 2.676552 2
3.086991 8.499102 1.260344 2
0.666998 4.081022 0.030030 1
1.052436 4.429106 0.880370 2
0.117742 3.245759 0.262682 2
9.241606 1.974567 0.817105 1
8.905291 1.272816 0.189375 2
0.039716 1.560994 1.288508 2
2.585519 3.796657 7.406294 1
1.616493 3.684322 7.215445 2
2.703249 4.208258 8.321442 2
9.353902 9.239437 3.123511 1
0.086763 9.879354 2.904242 2
9.734182 8.341712 3.324544 2
1.324915 1.113345 2.306300 1
1.650899 1.706122 3.041195 2
2.003762 0.365803 2.141067 2
1.991962 2.622667 4.453844 1
2.281709 2.013008 5.188350 2
2.695587 3.326778 4.447089 2
4.924733 7.911100 7.434688 1
5.534555 8.740215 7.383756 2
4.598528 7.691428 6.510746 2
8.534802 9.694736 9.070726 1
9.349412 9.127440 8.857448 2
8.001815 9.198378 9.739941 2
3.931447 4.423922 5.296470 1
4.822400 4.025122 5.290636 2
3.492327 4.205150 6.207588 2
%endblock AtomicCoordinatesAndAtomicSpecies