Examples of data that the NISP program givesΒΆ
Once NISP has completed or once VASP is able to get or has been given all the energies of nanoclusters, NISP will give a set of plots and data. Examples of these can be found on the github page (Click here to see examples of all of these plots and text files) and given below.
Firstly, NISP will output a series of plots and text files about various features of the nanoclusters. The first plot that is given is the interpolation scheme plot, which shows all the estimated energies of nanoclusters across the size range of nanoclusters that you are measuring across. An example of this for Au nanoclusters, using the RGL potetial with parameters from Baletto et al. DOI: 10.1063/1.1448484, is shown below:
The second plot is the same interpolation scheme plot shown above, but with lines through it at the places that you want to obtain cluster with the particular number of atoms that you desire.
There are also a few text documents that are created by NISP. The first is a file called XX_Max_Size_YYYY_atoms_interpolation_scheme_results_file.txt, where XX is the element of interest and YYYY is the max cluster size that were generated. This file contains the number of atoms, the base structure, and the delta energy of clusters generated by NISP. An example for Au nanoclusters, using the RGL potetial with parameters from Baletto et al. (DOI: 10.1063/1.1448484), is shown below:
Element: Au Max_Size: 2000 ------------------------------ Icosahedron 13 2 1.1032754037994479 55 3 1.100003781794644 147 4 1.0987059970335966 309 5 1.1059920963404124 561 6 1.115553112131466 923 7 1.1269907548069968 1415 8 1.1394066237505638 Octahedron 6 2 0 1.1190094015786765 13 3 1 1.1638224621856568 19 3 0 1.0979832400015577 38 4 1 1.0521405814430245 44 4 0 1.067143817259378 55 5 2 1.138189866616928 79 5 1 1.0325428000659487 85 5 0 1.0548437019581978 116 6 2 1.0524850917350583 140 6 1 1.0270074284856954 146 6 0 1.0476962360309887 147 7 3 1.1219838090199536 201 7 2 1.0292555823343328 225 7 1 1.0257371723399247 231 7 0 1.0436029688201243 260 8 3 1.057200064495081 309 9 4 1.1148330197406788 314 8 2 1.0212213249548565 338 8 1 1.0259936196321453 344 8 0 1.0412199350502054 405 9 3 1.0329243668424515 459 9 2 1.0187947176133691 483 9 1 1.0267388713457173 489 9 0 1.039780476733651 490 10 4 1.0616618424124262 561 11 5 1.1105816893340137 586 10 3 1.0223377246105532 640 10 2 1.0187179221666112 664 10 1 1.027788871978976 670 10 0 1.038919349769551 711 11 4 1.0375673369171623 807 11 3 1.0179067773491761 826 12 5 1.065451683596655 861 11 2 1.019557580472791 885 11 1 1.0288946740343523 891 11 0 1.0384954016447392 923 13 6 1.107986539327558 976 12 4 1.025654241565213 1072 12 3 1.0163941697802397 1126 12 2 1.0209225610011508 1139 13 5 1.0423080490997185 1150 12 1 1.0298879943900578 1156 12 0 1.0383295029773996 1288 14 6 1.0688693013913717 1289 13 4 1.0195493907284858 1385 13 3 1.0164262827288304 1415 15 7 1.1062004272998374 1439 13 2 1.0223727827352689 1463 13 1 1.0308977218222044 1469 13 0 1.03831689605 1504 14 5 1.0294836958637996 1654 14 4 1.0169058606393127 1709 15 6 1.0466394541790955 1750 14 3 1.0173524609832563 1804 14 2 1.0238887840747113 1828 14 1 1.0317899061516245 1834 14 0 1.0383656024767802 1896 16 7 1.0716861319137945 1925 15 5 1.0223405670750616 Decahedron 7 2 1 0 1.1017937744741588 13 2 2 0 1.1501771612388278 19 2 3 0 1.2088433973490311 23 3 1 0 1.0991995948493911 25 2 4 0 1.270445700676711 31 2 5 0 1.3291123029004166 39 3 2 0 1.0979830050918213 49 2 1 1 1.046982374072724 54 4 1 0 1.088495245255538 55 3 3 0 1.1296049882220227 71 3 4 0 1.1661887520089607 75 2 2 1 1.0319573159905462 85 4 2 0 1.076821815165658 87 3 5 0 1.204914273317384 100 3 1 1 1.0534128583165623 101 2 3 1 1.0416770307305245 103 3 6 0 1.2432615429056917 105 5 1 0 1.0886088712630677 116 4 3 0 1.0908967227610682 127 2 4 1 1.0605157146566482 146 3 2 1 1.0303203294892262 147 4 4 0 1.1140979959448842 153 2 5 1 1.0834524470461897 156 2 1 2 1.037045376222584 156 5 2 0 1.070347690927622 176 4 1 1 1.0620065432388022 178 4 5 0 1.1406902765651208 181 6 1 0 1.0903794185940532 192 3 3 1 1.0301186256260826 207 5 3 0 1.0742989944081809 209 4 6 0 1.1685437607098472 212 2 2 2 1.0228104604219803 238 3 4 1 1.0404010284411753 240 4 7 0 1.1966540041432234 247 4 2 1 1.036014358062041 257 6 2 0 1.0692388973011722 258 5 4 0 1.0883549664068048 262 3 1 2 1.0429429912267771 268 2 3 2 1.0246779196449565 282 5 1 1 1.0700982716052696 284 3 5 1 1.055472983804519 287 7 1 0 1.0929191650554706 309 5 5 0 1.1069784332433437 318 4 3 1 1.0297841036321091 324 2 4 2 1.0337818972196062 330 3 6 1 1.0730542403198535 333 6 3 0 1.0668426362975572 348 3 2 2 1.0226277438650595 358 2 1 3 1.0334378266783604 360 5 6 0 1.1277378513982543 380 2 5 2 1.0468060547106035 383 5 2 1 1.043254208992726 389 4 4 1 1.0341483142948795 393 7 2 0 1.0706031333849775 403 4 1 2 1.0521237254180393 409 6 4 0 1.074547548598091 411 5 7 0 1.149603597806501 423 6 1 1 1.077075334712185 428 8 1 0 1.09591162307455 434 3 3 2 1.0174940145425964 454 2 2 3 1.0233268355640692 460 4 5 1 1.0439022684287886 462 5 8 0 1.1715415984583404 484 5 3 1 1.0329704267131634 485 6 5 0 1.0875814949362173 499 7 3 0 1.0639323276004338 520 3 4 2 1.0202899991964027 524 4 2 2 1.0284304988216484 531 4 6 1 1.0566686062943933 539 3 1 3 1.0389246298086476 550 2 3 3 1.0233332663163037 559 6 2 1 1.050196914027839 561 6 6 0 1.1031598197987613 569 8 2 0 1.0732080357410643 584 5 1 2 1.0602254029875406 585 5 4 1 1.033189561449008 602 4 7 1 1.0709713062811868 604 7 1 1 1.0829999758805005 605 7 4 0 1.0671736748776157 606 3 5 2 1.0276807186955992 609 9 1 0 1.0983813564487561 637 6 7 0 1.1201040960474864 645 4 3 2 1.0189559203517278 646 2 4 3 1.0289286029460252 675 3 2 3 1.023158753407653 685 2 1 4 1.032425793681082 686 5 5 1 1.038910784777661 692 3 6 2 1.0379064353089364 695 6 3 1 1.0374501606276012 710 8 3 0 1.0637321705675284 711 7 5 0 1.0756558386813608 713 6 8 0 1.1379992874619629 742 2 5 3 1.03827731220149 745 5 2 2 1.0359104458171444 765 4 1 3 1.0459262974263792 766 4 4 2 1.017619332880287 780 7 2 1 1.0568265120815945 787 5 6 1 1.0483684202159638 789 6 9 0 1.156251396882655 790 9 2 0 1.0759816981316934 810 6 1 2 1.0681693221915103 811 3 3 3 1.0176348896347907 817 7 6 0 1.087348253000269 830 8 1 1 1.0882114367165607 831 2 2 4 1.0250367116601453 831 6 4 1 1.0345420345069662 835 10 1 0 1.1009748440852132 851 8 4 0 1.0633601935272483 887 4 5 2 1.0218086688043853 888 5 7 1 1.0591390340451714 906 5 3 2 1.023467445865111 923 7 7 0 1.1008672965324509 946 4 2 3 1.0279883528038825 947 3 4 3 1.018644613574685 956 7 3 1 1.0423911448167364 961 3 1 4 1.0367299241904282 967 6 5 1 1.0372599369793827 971 9 3 0 1.0646114378370695 977 2 3 4 1.0245090342096572 989 5 8 1 1.0713361628703204 992 8 5 0 1.068570954186557 1008 4 6 2 1.0280212280594143 1016 6 2 2 1.0430968673595469 1029 7 8 0 1.1152778795348373 1041 5 1 3 1.0539359336199197 1051 8 2 1 1.062602071647318 1061 10 2 0 1.0790378676276204 1067 5 4 2 1.0192233526522114 1083 3 5 3 1.022455144433677 1086 7 1 2 1.0744530079917134 1103 6 6 1 1.0444483384621503 1106 9 1 1 1.0924408760690854 1111 11 1 0 1.1034108596870509 1123 2 4 4 1.0287586375307691 1127 4 3 3 1.0184939554181438 1129 4 7 2 1.036728709204179 1132 7 4 1 1.0371421972174963 1133 8 6 0 1.077184161129713 1135 7 9 0 1.1304123868285583 1152 9 4 0 1.061759226951329 1157 3 2 4 1.0253228314541503 1219 3 6 3 1.0300503692625507 1222 6 3 2 1.0290517213518562 1228 5 5 2 1.021222894287424 1239 6 7 1 1.0520101536093853 1241 7 10 0 1.1458333962853755 1269 2 5 4 1.034750129380506 1272 5 2 3 1.0340739931281993 1272 8 3 1 1.0472719155273764 1274 8 7 0 1.0876684205758178 1287 10 3 0 1.066365416363215 1292 4 1 4 1.0435845857216208 1308 4 4 3 1.0161643477833935 1308 7 5 1 1.0375335867295665 1333 9 5 0 1.0643406477882664 1342 7 2 2 1.050293981210886 1353 3 3 4 1.0197899160437187 1372 6 1 3 1.0610194354429587 1373 2 2 5 1.0270770779909042 1375 6 8 1 1.061882285301361 1377 9 2 1 1.0678744951246646 1387 11 2 0 1.0821334358822232 1389 5 6 2 1.0242098799174948 1415 8 8 0 1.0997022750365375 1417 8 1 2 1.0803752196495442 1428 6 4 2 1.0226736500888474 1437 10 1 1 1.09642583626826 1442 12 1 0 1.1057510153710501 1484 7 6 1 1.041448880720697 1489 4 5 3 1.0169152950052776 1493 8 4 1 1.0402550366636496 1503 5 3 3 1.0223834035124477 1511 6 9 1 1.0725885670785242 1513 10 4 0 1.0618607823241757 1514 9 6 0 1.0703570718395008 1543 4 2 4 1.028669742178452 1549 3 4 4 1.020458041226654 1550 5 7 2 1.0304918363333329 1556 8 9 0 1.1120844108255412 1579 2 3 5 1.0263273270953015 1598 7 3 2 1.0347988166488296 1634 6 5 2 1.0213832605991042 1648 9 3 1 1.0518847830477651 1658 6 2 3 1.04047671541216 1660 7 7 1 1.0478079233320257 1663 11 3 0 1.068509509264896 1670 4 6 3 1.0222810410352614 1683 5 1 4 1.0500156112223789 1695 9 7 0 1.079000418460763 1697 8 10 0 1.1251255760646024 1711 5 8 2 1.0386964487236938 1714 8 5 1 1.0388162005567747 1728 8 2 2 1.0565848800253803 1734 5 4 3 1.0170564488352196 1739 10 5 0 1.062074539629052 1745 3 5 4 1.0223103918919954 1763 7 1 3 1.0676802115713389 1763 10 2 1 1.072662271304186 1773 12 2 0 1.0850816834668164 1785 2 4 5 1.0293106445789004 1794 4 3 4 1.0208388422462893 1808 9 1 2 1.0855289629987501 1824 3 2 5 1.0272670118051637 1828 11 1 1 1.0997082954341528 1833 13 1 0 1.1079399127435683 1836 7 8 1 1.0559859895289785 1838 8 11 0 1.1384910393672527 1840 6 6 2 1.0234579305939115 1851 4 7 3 1.0276521150675095 1854 7 4 2 1.0272755406664253 1876 9 8 0 1.0882459728176859 1919 9 4 1 1.043854561152064 1935 8 6 1 1.0409517136354511 1939 11 4 0 1.062477092244881 1941 3 6 4 1.0272831228486934 1944 6 3 3 1.027370359343128 1965 5 5 3 1.0169395149817424 1965 10 6 0 1.0661316854686624 1991 2 5 5 1.0341224979777712 1994 5 2 4 1.0337913715184734
Second, a number of XX_Max_Size_YYYY_Clusters_interpolated_at_size_ZZZ.txt are generated, where ZZZ are the size of the cluster that you wanted to obtain information about how to create. These are the number of atoms that are given in output_information['Sizes to obtain instructions to create clusters for'] in the Interpolation_Script.py script (see Output information for the interpolation scheme). These text files give the information required to create all the various symmetric and unsymmetric icosahedral, decahedral, and octahedral clusters that may have compariable energies as predicted by NISP. An example for how to make Au nanoclusters with 742 atoms, using the RGL potetial with parameters from Baletto et al. (DOI: 10.1063/1.1448484), is shown below:
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Icosahedral Interpolation
motif: Icosahedron, type_of_connection: ico, Remove atoms from: 111 Facet, motif start details: [7], motif end details: [6], interpolation energy: 1.1212719334692314.
Number of atoms to remove from ico [7]: 181
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Decahedral Interpolation
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [4, 5, 2], motif end details: [4, 3, 2], interpolation energy: 1.0203822945780565.
Number of atoms to remove from deca [4, 5, 2]: 145
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [3, 4, 3], motif end details: [3, 2, 3], interpolation energy: 1.0209016834911688.
Number of atoms to remove from deca [3, 4, 3]: 205
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [4, 4, 2], motif end details: [4, 2, 2], interpolation energy: 1.0230249158509677.
Number of atoms to remove from deca [4, 4, 2]: 24
motif: Decahedron, type_of_connection: reent, Remove atoms from: 100 Facet or from Corners, motif start details: [4, 4, 2], motif end details: [2, 4, 3], interpolation energy: 1.023273967913156.
Number of atoms to remove from deca [4, 4, 2]: 24
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [4, 4, 2], motif end details: [5, 5, 1], interpolation energy: 1.028265058828974.
Number of atoms to remove from deca [4, 4, 2]: 24
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [3, 3, 3], motif end details: [3, 1, 3], interpolation energy: 1.0282797597217193.
Number of atoms to remove from deca [3, 3, 3]: 69
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [2, 3, 4], motif end details: [2, 1, 4], interpolation energy: 1.0284674139453696.
Number of atoms to remove from deca [2, 3, 4]: 235
motif: Decahedron, type_of_connection: reent, Remove atoms from: 100 Facet or from Corners, motif start details: [5, 2, 2], motif end details: [3, 2, 3], interpolation energy: 1.0295345996123988.
Number of atoms to remove from deca [5, 2, 2]: 3
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [5, 2, 2], motif end details: [6, 3, 1], interpolation energy: 1.0366803032223728.
Number of atoms to remove from deca [5, 2, 2]: 3
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [6, 5, 1], motif end details: [6, 3, 1], interpolation energy: 1.037355048803492.
Number of atoms to remove from deca [6, 5, 1]: 225
motif: Decahedron, type_of_connection: reent, Remove atoms from: 100 Facet or from Corners, motif start details: [4, 1, 3], motif end details: [2, 1, 4], interpolation energy: 1.0391760455537304.
Number of atoms to remove from deca [4, 1, 3]: 23
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [5, 6, 1], motif end details: [5, 4, 1], interpolation energy: 1.0407789908324858.
Number of atoms to remove from deca [5, 6, 1]: 45
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [5, 3, 2], motif end details: [5, 1, 2], interpolation energy: 1.0418464244263257.
Number of atoms to remove from deca [5, 3, 2]: 164
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [6, 4, 1], motif end details: [6, 2, 1], interpolation energy: 1.0423694742674026.
Number of atoms to remove from deca [6, 4, 1]: 89
motif: Decahedron, type_of_connection: reent, Remove atoms from: 100 Facet or from Corners, motif start details: [5, 6, 1], motif end details: [3, 6, 2], interpolation energy: 1.04313742776245.
Number of atoms to remove from deca [5, 6, 1]: 45
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [5, 7, 1], motif end details: [5, 5, 1], interpolation energy: 1.0490249094114161.
Number of atoms to remove from deca [5, 7, 1]: 146
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [6, 4, 1], motif end details: [7, 5, 0], interpolation energy: 1.0550989365941636.
Number of atoms to remove from deca [6, 4, 1]: 89
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [7, 2, 1], motif end details: [8, 3, 0], interpolation energy: 1.0602793413245615.
Number of atoms to remove from deca [7, 2, 1]: 38
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [7, 3, 1], motif end details: [7, 1, 1], interpolation energy: 1.0626955603486183.
Number of atoms to remove from deca [7, 3, 1]: 214
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [8, 5, 0], motif end details: [8, 3, 0], interpolation energy: 1.0661515623770428.
Number of atoms to remove from deca [8, 5, 0]: 250
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [8, 4, 0], motif end details: [8, 2, 0], interpolation energy: 1.0682841146341562.
Number of atoms to remove from deca [8, 4, 0]: 109
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [8, 4, 0], motif end details: [7, 5, 0], interpolation energy: 1.0695080161043045.
Number of atoms to remove from deca [8, 4, 0]: 109
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [9, 2, 0], motif end details: [8, 3, 0], interpolation energy: 1.069856934349611.
Number of atoms to remove from deca [9, 2, 0]: 48
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [7, 6, 0], motif end details: [7, 4, 0], interpolation energy: 1.0772609639389423.
Number of atoms to remove from deca [7, 6, 0]: 75
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [9, 3, 0], motif end details: [9, 1, 0], interpolation energy: 1.0814963971429128.
Number of atoms to remove from deca [9, 3, 0]: 229
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [5, 6, 1], motif end details: [6, 7, 0], interpolation energy: 1.084236258131725.
Number of atoms to remove from deca [5, 6, 1]: 45
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [7, 7, 0], motif end details: [7, 5, 0], interpolation energy: 1.0882615676069058.
Number of atoms to remove from deca [7, 7, 0]: 181
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [5, 7, 1], motif end details: [6, 8, 0], interpolation energy: 1.0985691607535673.
Number of atoms to remove from deca [5, 7, 1]: 146
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [7, 6, 0], motif end details: [6, 7, 0], interpolation energy: 1.1037261745238776.
Number of atoms to remove from deca [7, 6, 0]: 75
motif: Decahedron, type_of_connection: plane, Remove atoms from: 100 Facet or from Corners, motif start details: [7, 7, 0], motif end details: [6, 8, 0], interpolation energy: 1.1194332919972068.
Number of atoms to remove from deca [7, 7, 0]: 181
motif: Decahedron, type_of_connection: deca_111, Remove atoms from: 111 Facet, motif start details: [6, 9, 0], motif end details: [6, 7, 0], interpolation energy: 1.1381777464650709.
Number of atoms to remove from deca [6, 9, 0]: 47
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The deca motif has a cluster(s) with the exact number of atoms.
No. Atoms: 742.
Motif Type: Decahedron.
Motif details: [2, 5, 3].
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Octahedral Interpolation
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [12, 3], motif end details: [10, 1], interpolation energy: 1.022091520879608.
Number of atoms to remove from octa [12, 3]: 330
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [12, 4], motif end details: [10, 2], interpolation energy: 1.022186081865912.
Number of atoms to remove from octa [12, 4]: 234
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [11, 3], motif end details: [9, 1], interpolation energy: 1.0223228243474467.
Number of atoms to remove from octa [11, 3]: 65
motif: Octahedron, type_of_connection: octa_fcc, Remove atoms from: 100 Facet, motif start details: [11, 3], motif end details: [11, 4], interpolation energy: 1.0277370571331692.
Number of atoms to remove from octa [11, 3]: 65
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [11, 2], motif end details: [9, 0], interpolation energy: 1.0296690286032208.
Number of atoms to remove from octa [11, 2]: 119
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [12, 2], motif end details: [10, 0], interpolation energy: 1.029920955385351.
Number of atoms to remove from octa [12, 2]: 384
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [11, 1], motif end details: [9, 0], interpolation energy: 1.0343375753840016.
Number of atoms to remove from octa [11, 1]: 143
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [12, 1], motif end details: [10, 0], interpolation energy: 1.0344036720798044.
Number of atoms to remove from octa [12, 1]: 408
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [11, 0], motif end details: [10, 0], interpolation energy: 1.038707375707145.
Number of atoms to remove from octa [11, 0]: 149
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [12, 5], motif end details: [10, 3], interpolation energy: 1.0438947041036042.
Number of atoms to remove from octa [12, 5]: 84
motif: Octahedron, type_of_connection: octa_111, Remove atoms from: 111 Facet, motif start details: [13, 6], motif end details: [11, 4], interpolation energy: 1.0727769381223602.
Number of atoms to remove from octa [13, 6]: 181
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