Mercurial > repos > muon-spectroscopy-computational-project > pm_nq

comparison test-data/averages.dat @ 0:16ef6bc73b17 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:49 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:16ef6bc73b17
1
2 Quantum average of hyperfine tensor calculated on Si.cell.
3 Scheme details:
4
5 Monte Carlo Normal Displacements Scheme
6 Displaces all atoms along chosen phonon modes, randomly,
7 with amplitude determined by the desired temperature. Since they already
8 follow a normal distribution, all points have equal weight.
9
10 -------------------------
11
12 Modes:
13 [ 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20]
14
15 Phonon frequencies:
16 157.62262900000002 157.62262900000002 157.62262900000002 157.62262900000002 157.62262900000002 157.62262900000002 401.5665540000001 401.5665540000001 401.5665540000001 401.5665540000001 401.5665540000001 401.5665540000001 439.03447400000016 439.03447400000016 439.03447400000016 439.03447400000016 439.03447400000016 439.03447400000016 506.1298540000001 506.1298540000001 506.1298540000001 cm^-1
17
18 Displacement vectors:
19 [[-0.18229727 -0.32638893 -0.03078031]
20 [-0.04387154 -0.13106176 0.30297259]
21 [ 0.17538467 0.32638893 0.06477811]
22 [ 0.04387154 0.22662018 0.29605998]
23 [ 0.18229727 -0.27264365 -0.06477811]
24 [-0.00987374 -0.22662018 -0.30297259]
25 [ 0.00987374 0.13106176 -0.29605998]
26 [-0.17538467 0.27264365 0.03078031]]
27 [[-0.132492 0.28531992 0.00298115]
28 [ 0.40410302 -0.13733182 0.11692443]
29 [-0.05332301 -0.28531992 -0.1925135 ]
30 [-0.40410302 -0.05816283 -0.06889057]
31 [ 0.132492 -0.33335378 0.1925135 ]
32 [ 0.21457067 0.05816283 -0.11692443]
33 [-0.21457067 0.13733182 0.06889057]
34 [ 0.05332301 0.33335378 -0.00298115]]
35 [[-0.33097495 0.08266987 -0.00479528]
36 [-0.00972614 -0.34951037 -0.11572671]
37 [ 0.23684209 -0.08266987 -0.13599899]
38 [ 0.00972614 0.21830667 -0.20985956]
39 [ 0.33097495 0.24291641 0.13599899]
40 [-0.15052041 -0.21830667 0.11572671]
41 [ 0.15052041 0.34951037 0.20985956]
42 [-0.23684209 -0.24291641 0.00479528]]
43 [[ 2.35321224e-01 -1.29339370e-01 -2.05924437e-02]
44 [ 1.42989780e-01 -1.42794304e-01 -1.26378822e-01]
45 [ 1.46536031e-01 1.29339370e-01 -3.94966245e-01]
46 [-1.42989780e-01 -2.31579497e-01 2.55478433e-01]
47 [-2.35321224e-01 2.39759077e-04 3.94966245e-01]
48 [-2.72568909e-01 2.31579497e-01 1.26378822e-01]
49 [ 2.72568909e-01 1.42794304e-01 -2.55478433e-01]
50 [-1.46536031e-01 -2.39759077e-04 2.05924437e-02]]
51 [[ 0.185176 0.19514295 -0.01517808]
52 [ 0.04914652 0.00698314 -0.33936736]
53 [ 0.37132414 -0.19514295 0.18493635]
54 [-0.04914652 0.19313129 0.21713278]
55 [-0.185176 -0.07290837 -0.18493635]
56 [ 0.2189048 -0.19313129 0.33936736]
57 [-0.2189048 -0.00698314 -0.21713278]
58 [-0.37132414 0.07290837 0.01517808]]
59 [[-0.0017119 0.02047105 -0.49836359]
60 [ 0.24863625 0.26714473 -0.00134176]
61 [-0.03079399 -0.02047105 0.00684378]
62 [-0.24863625 0.23806264 -0.03384765]
63 [ 0.0017119 0.01471836 -0.00684378]
64 [-0.24288356 -0.23806264 0.00134176]
65 [ 0.24288356 -0.26714473 0.03384765]
66 [ 0.03079399 -0.01471836 0.49836359]]
67 [[-0.07146985 -0.20018573 -0.0925623 ]
68 [ 0.1523907 0.38931326 0.14649988]
69 [ 0.07146985 -0.20018573 0.0925623 ]
70 [ 0.1523907 -0.38931326 -0.14649988]
71 [-0.07146985 0.20018573 0.0925623 ]
72 [-0.1523907 -0.38931326 0.14649988]
73 [-0.1523907 0.38931326 -0.14649988]
74 [ 0.07146985 0.20018573 -0.0925623 ]]
75 [[-3.46498593e-01 -1.97382238e-01 -2.45913000e-06]
76 [ 1.97227688e-01 -2.03269327e-01 -1.03739079e-01]
77 [ 3.46498593e-01 -1.97382238e-01 2.45913000e-06]
78 [ 1.97227688e-01 2.03269327e-01 1.03739079e-01]
79 [-3.46498593e-01 1.97382238e-01 2.45913000e-06]
80 [-1.97227688e-01 2.03269327e-01 -1.03739079e-01]
81 [-1.97227688e-01 -2.03269327e-01 1.03739079e-01]
82 [ 3.46498593e-01 1.97382238e-01 -2.45913000e-06]]
83 [[-0.0055743 -0.23929332 -0.00121731]
84 [-0.29880574 0.10675833 -0.30335449]
85 [ 0.0055743 -0.23929332 0.00121731]
86 [-0.29880574 -0.10675833 0.30335449]
87 [-0.0055743 0.23929332 0.00121731]
88 [ 0.29880574 -0.10675833 -0.30335449]
89 [ 0.29880574 0.10675833 0.30335449]
90 [ 0.0055743 0.23929332 -0.00121731]]
91 [[ 0.01343942 0.03803883 -0.49135563]
92 [-0.02827029 -0.07379457 -0.02640502]
93 [-0.01343942 0.03803883 0.49135563]
94 [-0.02827029 0.07379457 0.02640502]
95 [ 0.01343942 -0.03803883 0.49135563]
96 [ 0.02827029 0.07379457 -0.02640502]
97 [ 0.02827029 -0.07379457 0.02640502]
98 [-0.01343942 -0.03803883 -0.49135563]]
99 [[-3.52047334e-01 2.21508059e-01 1.00618715e-04]
100 [-2.36572906e-01 1.03783320e-01 1.01287349e-01]
101 [ 3.52047334e-01 2.21508059e-01 -1.00618715e-04]
102 [-2.36572906e-01 -1.03783320e-01 -1.01287349e-01]
103 [-3.52047334e-01 -2.21508059e-01 -1.00618715e-04]
104 [ 2.36572906e-01 -1.03783320e-01 1.01287349e-01]
105 [ 2.36572906e-01 1.03783320e-01 -1.01287349e-01]
106 [ 3.52047334e-01 -2.21508059e-01 1.00618715e-04]]
107 [[-0.0261107 0.25137991 -0.00060915]
108 [ 0.20451772 0.17176383 -0.33881513]
109 [ 0.0261107 0.25137991 0.00060915]
110 [ 0.20451772 -0.17176383 0.33881513]
111 [-0.0261107 -0.25137991 0.00060915]
112 [-0.20451772 -0.17176383 -0.33881513]
113 [-0.20451772 0.17176383 0.33881513]
114 [ 0.0261107 -0.25137991 -0.00060915]]
115 [[-0.20877514 -0.06073028 -0.00067728]
116 [-0.08484701 0.40444535 0.05077021]
117 [ 0.24453015 0.06073028 -0.35626269]
118 [ 0.08484701 -0.04885994 0.0150152 ]
119 [ 0.20877514 0.12651568 0.35626269]
120 [ 0.27209297 0.04885994 -0.05077021]
121 [-0.27209297 -0.40444535 -0.0150152 ]
122 [-0.24453015 -0.12651568 0.00067728]]
123 [[ 0.02582717 -0.21810839 0.01506382]
124 [ 0.14853047 -0.11164341 -0.17045798]
125 [-0.3638025 0.21810839 -0.15127903]
126 [-0.14853047 0.27798626 0.16751735]
127 [-0.02582717 0.21516776 0.15127903]
128 [ 0.28474568 -0.27798626 0.17045798]
129 [-0.28474568 0.11164341 -0.16751735]
130 [ 0.3638025 -0.21516776 -0.01506382]]
131 [[-0.00109607 0.03443808 -0.4970452 ]
132 [-0.2482422 -0.25533597 0.02680904]
133 [-0.01765348 -0.03443808 -0.00293067]
134 [ 0.2482422 -0.23877856 0.04555859]
135 [ 0.00109607 0.03792955 0.00293067]
136 [ 0.25173367 0.23877856 -0.02680904]
137 [-0.25173367 0.25533597 -0.04555859]
138 [ 0.01765348 -0.03792955 0.4970452 ]]
139 [[-0.06406352 0.38912896 0.05189958]
140 [-0.0095511 0.00897821 0.27259296]
141 [-0.07286359 -0.38912896 0.0251431 ]
142 [ 0.0095511 0.01777827 0.40952008]
143 [ 0.06406352 0.29298409 -0.0251431 ]
144 [-0.08659377 -0.01777827 -0.27259296]
145 [ 0.08659377 -0.00897821 -0.40952008]
146 [ 0.07286359 -0.29298409 -0.05189958]]
147 [[ 0.44678146 0.01854844 0.00500064]
148 [-0.01004145 -0.08702755 0.36326026]
149 [ 0.14278679 -0.01854844 -0.12493894]
150 [ 0.01004145 0.21696713 -0.22630799]
151 [-0.44678146 0.11840384 0.12493894]
152 [ 0.10989685 -0.21696713 -0.36326026]
153 [-0.10989685 0.08702755 0.22630799]
154 [-0.14278679 -0.11840384 -0.00500064]]
155 [[-4.50209703e-02 -2.13984094e-01 -3.42616356e-04]
156 [ 3.98652029e-01 -3.32993871e-02 1.06690193e-01]
157 [ 1.78448684e-01 2.13984094e-01 2.89725812e-01]
158 [-3.98652029e-01 -2.56769041e-01 -2.67375201e-02]
159 [ 4.50209703e-02 2.93936768e-01 -2.89725812e-01]
160 [ 1.09268833e-01 2.56769041e-01 -1.06690193e-01]
161 [-1.09268833e-01 3.32993871e-02 2.67375201e-02]
162 [-1.78448684e-01 -2.93936768e-01 3.42616356e-04]]
163 [[-0.04536938 0.34931639 0.03032617]
164 [ 0.04536938 -0.34931639 -0.03032617]
165 [-0.04536938 0.34931639 0.03032617]
166 [ 0.04536938 -0.34931639 -0.03032617]
167 [-0.04536938 0.34931639 0.03032617]
168 [ 0.04536938 -0.34931639 -0.03032617]
169 [ 0.04536938 -0.34931639 -0.03032617]
170 [-0.04536938 0.34931639 0.03032617]]
171 [[ 0.19550212 0.05058642 -0.29020671]
172 [-0.19550212 -0.05058642 0.29020671]
173 [ 0.19550212 0.05058642 -0.29020671]
174 [-0.19550212 -0.05058642 0.29020671]
175 [ 0.19550212 0.05058642 -0.29020671]
176 [-0.19550212 -0.05058642 0.29020671]
177 [-0.19550212 -0.05058642 0.29020671]
178 [ 0.19550212 0.05058642 -0.29020671]]
179 [[-0.29106793 -0.02047121 -0.19965066]
180 [ 0.29106793 0.02047121 0.19965066]
181 [-0.29106793 -0.02047121 -0.19965066]
182 [ 0.29106793 0.02047121 0.19965066]
183 [-0.29106793 -0.02047121 -0.19965066]
184 [ 0.29106793 0.02047121 0.19965066]
185 [ 0.29106793 0.02047121 0.19965066]
186 [-0.29106793 -0.02047121 -0.19965066]]
187
188 Temperature:
189 0.0 K (displacements), 0.0 K (weights)
190
191 -------------------------
192
193
194 Averaged value:
195
196 [[16.9967 -1.0079 1.0534]
197 [-1.0079 20.9643 0.3008]
198 [ 1.0534 0.3008 15.061 ]]
199
200 All values, by configuration:
201
202 Conf: 0 (Weight = 1.0)
203 [[16.9967 -1.0079 1.0534]
204 [-1.0079 20.9643 0.3008]
205 [ 1.0534 0.3008 15.061 ]]
206
207
208