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comparison test-data/clustout-dftb.txt @ 0:49b6d76139da draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:18:39 +0000
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1
2 ****************************
3 | |
4 | PYMUON-SUITE |
5 | MuAirss Clusters report |
6 | |
7 ****************************
8
9 Name: Si
10 Date: 2022-06-21 09:31:14.069470
11 Structure file(s): input_structure.cell
12 Parameter file: params.yaml
13
14 Clustering method: Hierarchical
15 t = 0.2
16
17
18 *******************
19
20 Clusters for Si:
21 CALCULATOR: dftb+
22 3 clusters found
23
24
25 -----------
26 Cluster 1
27 -----------
28 Structures: 27
29
30 Energy (eV):
31 Minimum Average StDev
32 -280.60 -280.60 0.00
33
34 Minimum energy structure: Si_2
35
36
37 Structure list:
38 Si_1 Si_2 Si_5 Si_7
39 Si_8 Si_10 Si_12 Si_15
40 Si_17 Si_19 Si_20 Si_21
41 Si_22 Si_23 Si_27 Si_28
42 Si_29 Si_30 Si_31 Si_32
43 Si_33 Si_34 Si_35 Si_37
44 Si_40 Si_41 Si_43
45
46 -----------
47 Cluster 2
48 -----------
49 Structures: 3
50
51 Energy (eV):
52 Minimum Average StDev
53 -284.54 -284.54 0.00
54
55 Minimum energy structure: Si_9
56
57
58 Structure list:
59 Si_9 Si_25 Si_38
60
61 -----------
62 Cluster 3
63 -----------
64 Structures: 14
65
66 Energy (eV):
67 Minimum Average StDev
68 -282.63 -282.63 0.00
69
70 Minimum energy structure: Si_42
71
72
73 Structure list:
74 Si_3 Si_4 Si_6 Si_11
75 Si_13 Si_14 Si_16 Si_18
76 Si_24 Si_26 Si_36 Si_39
77 Si_42 Si_44
78
79 ----------
80
81 Similarity (ranked):
82 2 <--> 3 (distance = 1.917)
83 1 <--> 3 (distance = 2.056)
84 1 <--> 2 (distance = 3.951)
85
86 --------------------------
87
88
89 ==========================
90