How to manually enter energy results into NISP¶
It is also possible to run NISP in manual mode, where NISP creates xyz files of all your nanoclusters, and a Au_Max_Size_YYYY_atoms_interpolation_scheme_input_file.txt, where YYYY is the maximum size cluster that you have chosen to measure up to. In this article, we will look at how to run NISP in manual mode. An example of a Interpolation_Script.py python script that is set to manual mode is shown below:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 | from NISP import Run_Interpolation_Scheme
input_information = {}
input_information['Element Type'] = 'Au'
input_information['Cohesive Energy'] = -3.82819360826 #-3.82819360826
input_information['Maximum No. of Atoms'] = 2000
input_information['Local Optimiser'] = 'Manual Mode'
output_information = {}
output_information['Plot upper No of atom limit'] = None
output_information['Plot lower No of atom limit'] = None
output_information['Plot upper delta energy limit'] = None
output_information['Plot lower delta energy limit'] = None
output_information['Sizes to obtain instructions to create clusters for'] = [561,742,923]#[37,38,44,55,147,40,888,1399]
no_of_cpus = 1
filename_prefix = ''
Run_Interpolation_Scheme(input_information=input_information,output_information=output_information,no_of_cpus=no_of_cpus,filename_prefix=filename_prefix)
|
Here, input_information['Local Optimiser'] = 'Manual Mode'
What to do after you have run NISP¶
Once you have run NISP, you will find that NISP will have made a folder called Clusters and a file called Au_Max_Size_YYYY_atoms_interpolation_scheme_input_file.txt, where YYYY.
Clusters: This folder contains all thexyzfiles of the clusters that you need to obtain energies for.Au_Max_Size_YYYY_atoms_interpolation_scheme_input_file.txt: This is the file that you want to place all the energies for each nanocluster in this list.
What to do once you have got all the energies of your nanoclusters¶
Once you have obtained all the energies for each of the nanoclusters in the Clusters folder, you want to add these energies to the right most side of each column of the Au_Max_Size_YYYY_atoms_interpolation_scheme_input_file.txt column. For example, you want to place your energies into each place in the file below where ______ is given
Element: Au Max_Size: 2000
Enter the energies of the clusters below to the right most of each line (not the delta energies, NISP can do that for you later)
------------------------------
Icosahedron
13 2 ______
55 3 ______
147 4 ______
309 5 ______
561 6 ______
923 7 ______
1415 8 ______
Octahedron
6 (2, 0) ______
19 (3, 0) ______
13 (3, 1) ______
44 (4, 0) ______
38 (4, 1) ______
85 (5, 0) ______
79 (5, 1) ______
55 (5, 2) ______
146 (6, 0) ______
...
Decahedron
7 (2, 1, 0) ______
49 (2, 1, 1) ______
156 (2, 1, 2) ______
358 (2, 1, 3) ______
685 (2, 1, 4) ______
13 (2, 2, 0) ______
75 (2, 2, 1) ______
212 (2, 2, 2) ______
454 (2, 2, 3) ______
831 (2, 2, 4) ______
1373 (2, 2, 5) ______
19 (2, 3, 0) ______
101 (2, 3, 1) ______
268 (2, 3, 2) ______
550 (2, 3, 3) ______
977 (2, 3, 4) ______
1579 (2, 3, 5) ______
25 (2, 4, 0) ______
127 (2, 4, 1) ______
324 (2, 4, 2) ______
646 (2, 4, 3) ______
1123 (2, 4, 4) ______
1785 (2, 4, 5) ______
31 (2, 5, 0) ______
153 (2, 5, 1) ______
380 (2, 5, 2) ______
742 (2, 5, 3) ______
1269 (2, 5, 4) ______
1991 (2, 5, 5) ______
23 (3, 1, 0) ______
100 (3, 1, 1) ______
262 (3, 1, 2) ______
539 (3, 1, 3) ______
961 (3, 1, 4) ______
39 (3, 2, 0) ______
146 (3, 2, 1) ______
348 (3, 2, 2) ______
675 (3, 2, 3) ______
1157 (3, 2, 4) ______
1824 (3, 2, 5) ______
55 (3, 3, 0) ______
192 (3, 3, 1) ______
434 (3, 3, 2) ______
811 (3, 3, 3) ______
1353 (3, 3, 4) ______
71 (3, 4, 0) ______
238 (3, 4, 1) ______
...