Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ni fcc EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 [3.523954182863236] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09581673 0. 0. ] [ 0. 14.09581673 0. ] [ 0. 0. 14.09581673]] Unrelaxed Cell Vector: [14.095816731452944, 0.0, 14.095816731452944, 0.0, 0.0, 14.095816731452944] Unrelaxed Cell Energy: -1134.6175375773305 Energy of Unrelaxed Cell With Vacancy: -1134.6175375773305 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:50 -1128.292843* 0.4928 FIRE: 1 14:02:50 -1128.323492* 0.4383 FIRE: 2 14:02:50 -1128.370998* 0.3355 FIRE: 3 14:02:50 -1128.414611* 0.1967 FIRE: 4 14:02:50 -1128.437116* 0.0842 FIRE: 5 14:02:50 -1128.435541* 0.1026 FIRE: 6 14:02:50 -1128.436504* 0.0985 FIRE: 7 14:02:50 -1128.438299* 0.0906 FIRE: 8 14:02:50 -1128.440681* 0.0791 FIRE: 9 14:02:50 -1128.443329* 0.0644 FIRE: 10 14:02:50 -1128.445892* 0.0502 FIRE: 11 14:02:50 -1128.448045* 0.0377 FIRE: 12 14:02:50 -1128.449543* 0.0244 FIRE: 13 14:02:50 -1128.450315* 0.0143 FIRE: 14 14:02:50 -1128.450280* 0.0348 FIRE: 15 14:02:50 -1128.450310* 0.0344 FIRE: 16 14:02:50 -1128.450368* 0.0336 FIRE: 17 14:02:50 -1128.450451* 0.0325 FIRE: 18 14:02:50 -1128.450556* 0.0310 FIRE: 19 14:02:50 -1128.450678* 0.0291 FIRE: 20 14:02:50 -1128.450812* 0.0270 FIRE: 21 14:02:50 -1128.450952* 0.0246 FIRE: 22 14:02:50 -1128.451106* 0.0216 FIRE: 23 14:02:50 -1128.451268* 0.0181 FIRE: 24 14:02:50 -1128.451428* 0.0139 FIRE: 25 14:02:50 -1128.451573* 0.0092 FIRE: 26 14:02:50 -1128.451691* 0.0083 FIRE: 27 14:02:50 -1128.451780* 0.0096 FIRE: 28 14:02:50 -1128.451848* 0.0106 FIRE: 29 14:02:50 -1128.451912* 0.0111 FIRE: 30 14:02:50 -1128.451987* 0.0105 FIRE: 31 14:02:50 -1128.452072* 0.0105 FIRE: 32 14:02:50 -1128.452140* 0.0084 FIRE: 33 14:02:50 -1128.452141* 0.0043 FIRE: 34 14:02:50 -1128.452143* 0.0042 FIRE: 35 14:02:50 -1128.452146* 0.0041 FIRE: 36 14:02:50 -1128.452151* 0.0039 FIRE: 37 14:02:50 -1128.452157* 0.0036 FIRE: 38 14:02:50 -1128.452164* 0.0032 FIRE: 39 14:02:50 -1128.452171* 0.0028 FIRE: 40 14:02:50 -1128.452178* 0.0023 FIRE: 41 14:02:50 -1128.452185* 0.0018 FIRE: 42 14:02:50 -1128.452192* 0.0015 FIRE: 43 14:02:50 -1128.452198* 0.0012 FIRE: 44 14:02:50 -1128.452204* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.732676 Iterations: 429 Function evaluations: 769 Current VFE: 1.7326762491973113 Energy of Supercell: -1134.6175375773305 Unrelaxed Cell Volume: 2800.7267133060936 Current Relaxed Cell Volume: 2799.085131037051 Current Relaxation Volume: 1.6415822690428286 Current Cell: [[ 1.40930619e+01 0.00000000e+00 0.00000000e+00] [ 1.02477895e-07 1.40930623e+01 0.00000000e+00] [-8.60125991e-08 5.20943085e-07 1.40930625e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:53 -1128.452762* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.732676 Iterations: 115 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:54 -1128.452762* 0.0009 FIRE: 1 14:02:54 -1128.452762* 0.0008 FIRE: 2 14:02:54 -1128.452764* 0.0007 FIRE: 3 14:02:54 -1128.452765* 0.0006 FIRE: 4 14:02:54 -1128.452766* 0.0004 FIRE: 5 14:02:54 -1128.452767* 0.0005 FIRE: 6 14:02:54 -1128.452767* 0.0007 FIRE: 7 14:02:54 -1128.452767* 0.0008 FIRE: 8 14:02:54 -1128.452767* 0.0007 FIRE: 9 14:02:54 -1128.452767* 0.0006 FIRE: 10 14:02:54 -1128.452767* 0.0006 FIRE: 11 14:02:54 -1128.452767* 0.0005 FIRE: 12 14:02:54 -1128.452768* 0.0004 FIRE: 13 14:02:54 -1128.452768* 0.0003 FIRE: 14 14:02:54 -1128.452768* 0.0002 FIRE: 15 14:02:54 -1128.452768* 0.0001 FIRE: 16 14:02:54 -1128.452768* 0.0001 FIRE: 17 14:02:54 -1128.452768* 0.0002 FIRE: 18 14:02:54 -1128.452768* 0.0002 FIRE: 19 14:02:54 -1128.452768* 0.0002 FIRE: 20 14:02:54 -1128.452768* 0.0002 Optimization terminated successfully. Current function value: 1.732670 Iterations: 176 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.732670012499966 Vacancy Formation Energy (unrelaxed): 1.8925945178339134 Unrelaxed Cell Volume: 2800.7267133060936 Relaxed Cell Volume: 2799.085131037051 Relaxation Volume: 1.6415822690428286 Relaxed Cell Vector: [14.093063724189475, 1.0037043165452813e-07, 14.093063888881355, -8.870983414768606e-08, 5.283410816458367e-07, 14.093064140733846] Unrelaxed Cell Vector: [14.095816731452944, 0.0, 14.095816731452944, 0.0, 0.0, 14.095816731452944] Relaxed Cell: [[ 1.40930637e+01 0.00000000e+00 0.00000000e+00] [ 1.00370432e-07 1.40930639e+01 0.00000000e+00] [-8.87098341e-08 5.28341082e-07 1.40930641e+01]] Unrelaxed Cell: [[14.09581673 0. 0. ] [ 0. 14.09581673 0. ] [ 0. 0. 14.09581673]] Supercell Size: 5 Unrelaxed Cell: [[17.61977091 0. 0. ] [ 0. 17.61977091 0. ] [ 0. 0. 17.61977091]] Unrelaxed Cell Vector: [17.61977091431618, 0.0, 17.61977091431618, 0.0, 0.0, 17.61977091431618] Unrelaxed Cell Energy: -2216.0498780808553 Energy of Unrelaxed Cell With Vacancy: -2216.0498780808553 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:56 -2209.725184* 0.4928 FIRE: 1 14:02:56 -2209.755832* 0.4383 FIRE: 2 14:02:56 -2209.803339* 0.3355 FIRE: 3 14:02:56 -2209.846952* 0.1967 FIRE: 4 14:02:56 -2209.869457* 0.0842 FIRE: 5 14:02:56 -2209.867884* 0.1026 FIRE: 6 14:02:56 -2209.868848* 0.0985 FIRE: 7 14:02:56 -2209.870644* 0.0906 FIRE: 8 14:02:56 -2209.873027* 0.0791 FIRE: 9 14:02:56 -2209.875675* 0.0644 FIRE: 10 14:02:56 -2209.878239* 0.0502 FIRE: 11 14:02:56 -2209.880393* 0.0377 FIRE: 12 14:02:56 -2209.881890* 0.0244 FIRE: 13 14:02:56 -2209.882660* 0.0142 FIRE: 14 14:02:56 -2209.882620* 0.0347 FIRE: 15 14:02:56 -2209.882649* 0.0344 FIRE: 16 14:02:56 -2209.882707* 0.0336 FIRE: 17 14:02:56 -2209.882790* 0.0324 FIRE: 18 14:02:56 -2209.882895* 0.0309 FIRE: 19 14:02:56 -2209.883017* 0.0291 FIRE: 20 14:02:56 -2209.883151* 0.0270 FIRE: 21 14:02:56 -2209.883291* 0.0246 FIRE: 22 14:02:56 -2209.883447* 0.0216 FIRE: 23 14:02:56 -2209.883611* 0.0181 FIRE: 24 14:02:56 -2209.883774* 0.0139 FIRE: 25 14:02:56 -2209.883925* 0.0093 FIRE: 26 14:02:56 -2209.884053* 0.0083 FIRE: 27 14:02:56 -2209.884156* 0.0097 FIRE: 28 14:02:56 -2209.884243* 0.0107 FIRE: 29 14:02:56 -2209.884332* 0.0113 FIRE: 30 14:02:56 -2209.884440* 0.0105 FIRE: 31 14:02:56 -2209.884564* 0.0104 FIRE: 32 14:02:56 -2209.884679* 0.0083 FIRE: 33 14:02:56 -2209.884732* 0.0041 FIRE: 34 14:02:56 -2209.884734* 0.0040 FIRE: 35 14:02:56 -2209.884738* 0.0038 FIRE: 36 14:02:56 -2209.884743* 0.0036 FIRE: 37 14:02:56 -2209.884750* 0.0033 FIRE: 38 14:02:56 -2209.884757* 0.0029 FIRE: 39 14:02:56 -2209.884765* 0.0025 FIRE: 40 14:02:56 -2209.884772* 0.0020 FIRE: 41 14:02:56 -2209.884780* 0.0015 FIRE: 42 14:02:56 -2209.884787* 0.0012 FIRE: 43 14:02:56 -2209.884794* 0.0010 FIRE: 44 14:02:56 -2209.884799* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.732695 Iterations: 360 Function evaluations: 650 Current VFE: 1.7326946094158302 Energy of Supercell: -2216.0498780808553 Unrelaxed Cell Volume: 5470.169361925968 Current Relaxed Cell Volume: 5468.533910706919 Current Relaxation Volume: 1.6354512190482637 Current Cell: [[1.76180143e+01 0.00000000e+00 0.00000000e+00] [4.05344106e-07 1.76180155e+01 0.00000000e+00] [7.51358085e-07 4.83272618e-07 1.76180145e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:01 -2209.885084* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.732695 Iterations: 117 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:03 -2209.885084* 0.0009 FIRE: 1 14:03:03 -2209.885085* 0.0008 FIRE: 2 14:03:03 -2209.885086* 0.0007 FIRE: 3 14:03:03 -2209.885088* 0.0005 FIRE: 4 14:03:03 -2209.885089* 0.0004 FIRE: 5 14:03:03 -2209.885090* 0.0004 FIRE: 6 14:03:03 -2209.885091* 0.0005 FIRE: 7 14:03:03 -2209.885092* 0.0005 FIRE: 8 14:03:03 -2209.885093* 0.0004 FIRE: 9 14:03:03 -2209.885094* 0.0004 FIRE: 10 14:03:03 -2209.885094* 0.0004 FIRE: 11 14:03:04 -2209.885094* 0.0004 FIRE: 12 14:03:04 -2209.885094* 0.0003 FIRE: 13 14:03:04 -2209.885094* 0.0003 FIRE: 14 14:03:04 -2209.885094* 0.0002 FIRE: 15 14:03:04 -2209.885094* 0.0002 FIRE: 16 14:03:04 -2209.885094* 0.0001 FIRE: 17 14:03:04 -2209.885094* 0.0001 FIRE: 18 14:03:04 -2209.885094* 0.0001 FIRE: 19 14:03:04 -2209.885094* 0.0001 FIRE: 20 14:03:04 -2209.885094* 0.0001 Optimization terminated successfully. Current function value: 1.732684 Iterations: 166 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.7326842408742777 Vacancy Formation Energy (unrelaxed): 1.8925945178280017 Unrelaxed Cell Volume: 5470.169361925968 Relaxed Cell Volume: 5468.533910706919 Relaxation Volume: 1.6354512190482637 Relaxed Cell Vector: [17.61801229065979, 4.0418515572673486e-07, 17.618013220854987, 7.674219431968261e-07, 4.852451637318634e-07, 17.618012002278476] Unrelaxed Cell Vector: [17.61977091431618, 0.0, 17.61977091431618, 0.0, 0.0, 17.61977091431618] Relaxed Cell: [[1.76180123e+01 0.00000000e+00 0.00000000e+00] [4.04185156e-07 1.76180132e+01 0.00000000e+00] [7.67421943e-07 4.85245164e-07 1.76180120e+01]] Unrelaxed Cell: [[17.61977091 0. 0. ] [ 0. 17.61977091 0. ] [ 0. 0. 17.61977091]] Supercell Size: 6 Unrelaxed Cell: [[21.1437251 0. 0. ] [ 0. 21.1437251 0. ] [ 0. 0. 21.1437251]] Unrelaxed Cell Vector: [21.143725097179416, 0.0, 21.143725097179416, 0.0, 0.0, 21.143725097179416] Unrelaxed Cell Energy: -3829.3341893236548 Energy of Unrelaxed Cell With Vacancy: -3829.3341893236548 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:07 -3823.009495* 0.4928 FIRE: 1 14:03:07 -3823.040143* 0.4383 FIRE: 2 14:03:07 -3823.087650* 0.3355 FIRE: 3 14:03:07 -3823.131263* 0.1967 FIRE: 4 14:03:07 -3823.153769* 0.0842 FIRE: 5 14:03:07 -3823.152196* 0.1026 FIRE: 6 14:03:07 -3823.153159* 0.0985 FIRE: 7 14:03:07 -3823.154955* 0.0906 FIRE: 8 14:03:07 -3823.157338* 0.0791 FIRE: 9 14:03:07 -3823.159987* 0.0644 FIRE: 10 14:03:07 -3823.162551* 0.0502 FIRE: 11 14:03:07 -3823.164704* 0.0377 FIRE: 12 14:03:07 -3823.166202* 0.0244 FIRE: 13 14:03:07 -3823.166971* 0.0142 FIRE: 14 14:03:07 -3823.166931* 0.0347 FIRE: 15 14:03:07 -3823.166960* 0.0344 FIRE: 16 14:03:07 -3823.167018* 0.0336 FIRE: 17 14:03:07 -3823.167101* 0.0324 FIRE: 18 14:03:07 -3823.167206* 0.0309 FIRE: 19 14:03:07 -3823.167328* 0.0291 FIRE: 20 14:03:07 -3823.167462* 0.0270 FIRE: 21 14:03:07 -3823.167602* 0.0245 FIRE: 22 14:03:07 -3823.167757* 0.0216 FIRE: 23 14:03:07 -3823.167921* 0.0181 FIRE: 24 14:03:07 -3823.168084* 0.0139 FIRE: 25 14:03:07 -3823.168234* 0.0093 FIRE: 26 14:03:07 -3823.168361* 0.0083 FIRE: 27 14:03:07 -3823.168464* 0.0097 FIRE: 28 14:03:07 -3823.168551* 0.0107 FIRE: 29 14:03:07 -3823.168642* 0.0113 FIRE: 30 14:03:07 -3823.168752* 0.0105 FIRE: 31 14:03:07 -3823.168882* 0.0105 FIRE: 32 14:03:07 -3823.169006* 0.0084 FIRE: 33 14:03:07 -3823.169074* 0.0042 FIRE: 34 14:03:07 -3823.169052* 0.0063 FIRE: 35 14:03:07 -3823.169057* 0.0061 FIRE: 36 14:03:07 -3823.169067* 0.0057 FIRE: 37 14:03:07 -3823.169081* 0.0052 FIRE: 38 14:03:07 -3823.169097* 0.0045 FIRE: 39 14:03:07 -3823.169114* 0.0038 FIRE: 40 14:03:07 -3823.169129* 0.0029 FIRE: 41 14:03:07 -3823.169143* 0.0020 FIRE: 42 14:03:07 -3823.169155* 0.0021 FIRE: 43 14:03:07 -3823.169166* 0.0023 FIRE: 44 14:03:07 -3823.169176* 0.0023 FIRE: 45 14:03:07 -3823.169185* 0.0019 FIRE: 46 14:03:07 -3823.169192* 0.0017 FIRE: 47 14:03:07 -3823.169197* 0.0015 FIRE: 48 14:03:07 -3823.169194* 0.0014 FIRE: 49 14:03:07 -3823.169195* 0.0014 FIRE: 50 14:03:07 -3823.169195* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.732730 Iterations: 271 Function evaluations: 527 Current VFE: 1.732730253457703 Energy of Supercell: -3829.3341893236548 Unrelaxed Cell Volume: 9452.452657408081 Current Relaxed Cell Volume: 9450.821476907668 Current Relaxation Volume: 1.631180500413393 Current Cell: [[ 2.11425095e+01 0.00000000e+00 0.00000000e+00] [ 6.75854249e-06 2.11425080e+01 0.00000000e+00] [ 7.84481335e-06 -4.76804437e-07 2.11425089e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:12 -3823.169359* 0.0015 FIRE: 1 14:03:12 -3823.169360* 0.0014 FIRE: 2 14:03:12 -3823.169362* 0.0012 FIRE: 3 14:03:12 -3823.169365* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.732725 Iterations: 127 Function evaluations: 297 Current VFE: 1.7327247764178537 Energy of Supercell: -3829.3341893236548 Unrelaxed Cell Volume: 9452.452657408081 Current Relaxed Cell Volume: 9450.82123828464 Current Relaxation Volume: 1.6314191234414466 Current Cell: [[ 2.11425093e+01 0.00000000e+00 0.00000000e+00] [ 6.99305351e-06 2.11425076e+01 0.00000000e+00] [ 7.78343929e-06 -4.79002874e-07 2.11425089e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:15 -3823.169365* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.732725 Iterations: 101 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:18 -3823.169365* 0.0009 FIRE: 1 14:03:18 -3823.169365* 0.0009 FIRE: 2 14:03:18 -3823.169366* 0.0008 FIRE: 3 14:03:18 -3823.169368* 0.0007 FIRE: 4 14:03:18 -3823.169369* 0.0005 FIRE: 5 14:03:18 -3823.169370* 0.0004 FIRE: 6 14:03:18 -3823.169371* 0.0002 FIRE: 7 14:03:18 -3823.169371* 0.0002 FIRE: 8 14:03:18 -3823.169371* 0.0002 FIRE: 9 14:03:18 -3823.169371* 0.0002 FIRE: 10 14:03:18 -3823.169372* 0.0002 FIRE: 11 14:03:18 -3823.169372* 0.0002 FIRE: 12 14:03:18 -3823.169372* 0.0002 FIRE: 13 14:03:18 -3823.169372* 0.0002 FIRE: 14 14:03:18 -3823.169372* 0.0002 FIRE: 15 14:03:18 -3823.169372* 0.0001 FIRE: 16 14:03:18 -3823.169372* 0.0001 FIRE: 17 14:03:18 -3823.169372* 0.0001 FIRE: 18 14:03:18 -3823.169372* 0.0001 FIRE: 19 14:03:18 -3823.169372* 0.0000 FIRE: 20 14:03:18 -3823.169372* 0.0001 Optimization terminated successfully. Current function value: 1.732717 Iterations: 181 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.732717373790365 Vacancy Formation Energy (unrelaxed): 1.8925945178307302 Unrelaxed Cell Volume: 9452.452657408081 Relaxed Cell Volume: 9450.82123828464 Relaxation Volume: 1.6314191234414466 Relaxed Cell Vector: [21.142506612868893, 6.9653597253784846e-06, 21.142504947490544, 7.89938864692741e-06, -4.872119255000852e-07, 21.142504792105235] Unrelaxed Cell Vector: [21.143725097179416, 0.0, 21.143725097179416, 0.0, 0.0, 21.143725097179416] Relaxed Cell: [[ 2.11425066e+01 0.00000000e+00 0.00000000e+00] [ 6.96535973e-06 2.11425049e+01 0.00000000e+00] [ 7.89938865e-06 -4.87211926e-07 2.11425048e+01]] Unrelaxed Cell: [[21.1437251 0. 0. ] [ 0. 21.1437251 0. ] [ 0. 0. 21.1437251]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8925945178339134, 1.8925945178280017, 1.8925945178307302] Formation Energy By Size: [1.732670012499966, 1.7326842408742777, 1.732717373790365] Relaxation Volume By Size: [1.6415822690428286, 1.6354512190482637, 1.6314191234414466] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.89259452 1.89259452] Fitting Results: (array([1.89259452e+00, 7.75265314e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.73267001 1.73268424] Fitting Results: (array([ 1.73269917, -0.00186602]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.64158227 1.63545122] Fitting Results: (array([1.62901864, 0.80407213]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.89259452 1.89259452] Fitting Results: (array([ 1.89259452e+00, -8.09556926e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.73268424 1.73271737] Fitting Results: (array([ 1.73276289, -0.00983065]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.63545122 1.63141912] Fitting Results: (array([1.62588053, 1.19633606]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.89259452 1.89259452 1.89259452] Fitting Results: (array([1.89259452e+00, 3.72276023e-10]), array([8.71261877e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.73267001 1.73268424 1.73271737] Fitting Results: (array([ 1.73272719, -0.00389141]), array([2.20040818e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.64158227 1.63545122 1.63141912] Fitting Results: (array([1.62763847, 0.90382404]), array([5.33738932e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.89259452 1.89259452 1.89259452] Fitting Results: (array([ 1.89259452e+00, -7.68314111e-09, 2.79655784e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.73267001 1.73268424 1.73271737] Fitting Results: (array([ 1.73281437, -0.04437372, 0.14054036]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.64158227 1.63545122 1.63141912] Fitting Results: (array([ 1.6233451 , 2.8976081 , -6.92171783]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.89259452 1.89259452 1.89259452] Fitting Results: (array([ 1.89259452e+00, -3.87941671e-09, 5.40576361e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.73267001 1.73268424 1.73271737] Fitting Results: (array([ 1.73279937, -0.02525819, 0.27166539]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.64158227 1.63545122 1.63141912] Fitting Results: (array([ 1.6240835 , 1.95615405, -13.3797234 ]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.89259452 1.89259452 1.89259452] Fitting Results: (array([ 1.89259452e+00, -2.62995952e-09, 1.44137978e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.73267001 1.73268424 1.73271737] Fitting Results: (array([ 1.73278971, -0.01897907, 0.72436206]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.64158227 1.63545122 1.63141912] Fitting Results: (array([ 1.62455922, 1.64690279, -35.67537204]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.8925945178217984, 1.8925945178344779], [1.8925945178273753], [1.8925945178447225], [1.8925945178417394], [1.8925945178398158]] Formation Energy Fits By Size: [[1.732699169004702, 1.7327628860377375], [1.7327271924576744], [1.7328143660246929], [1.732799373453284], [1.7327897142621727]] Relaxation Volume Fits By Size: [[1.6290186420047847, 1.6258805305749395], [1.627638466031658], [1.6233451027971828], [1.6240834981282346], [1.6245592204992136]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.8925945178344779 "source-unit" "eV" "source-std-uncert-value" 7.402627488779939e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-b" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-c" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.432099756161519 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.7327628860377375 "source-unit" "eV" "source-std-uncert-value" 5.200949865800535e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-b" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-c" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.432099756161519 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.6258805305749395 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004941318318119529 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-b" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-c" { "source-value" 3.523954182863236 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]