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_Onat_Durukanoglu_CuNi__MO_592013496703_004 [3.51999995112] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0799998 0. 0. ] [ 0. 14.0799998 0. ] [ 0. 0. 14.0799998]] Unrelaxed Cell Vector: [14.07999980448, 0.0, 14.07999980448, 0.0, 0.0, 14.07999980448] Unrelaxed Cell Energy: -1139.2 Energy of Unrelaxed Cell With Vacancy: -1139.2 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 08:37:10 -1133.160681 0.4233 FIRE: 1 08:37:10 -1133.182915 0.3780 FIRE: 2 08:37:10 -1133.217732 0.2922 FIRE: 3 08:37:10 -1133.250327 0.1753 FIRE: 4 08:37:10 -1133.267689 0.0490 FIRE: 5 08:37:10 -1133.266179 0.0871 FIRE: 6 08:37:10 -1133.266776 0.0839 FIRE: 7 08:37:10 -1133.267896 0.0776 FIRE: 8 08:37:10 -1133.269403 0.0685 FIRE: 9 08:37:10 -1133.271113 0.0568 FIRE: 10 08:37:10 -1133.272824 0.0430 FIRE: 11 08:37:10 -1133.274339 0.0314 FIRE: 12 08:37:10 -1133.275502 0.0217 FIRE: 13 08:37:10 -1133.276269 0.0137 FIRE: 14 08:37:10 -1133.276520 0.0244 FIRE: 15 08:37:10 -1133.276535 0.0242 FIRE: 16 08:37:10 -1133.276565 0.0237 FIRE: 17 08:37:10 -1133.276609 0.0230 FIRE: 18 08:37:10 -1133.276665 0.0221 FIRE: 19 08:37:10 -1133.276732 0.0209 FIRE: 20 08:37:10 -1133.276807 0.0196 FIRE: 21 08:37:10 -1133.276888 0.0181 FIRE: 22 08:37:10 -1133.276982 0.0162 FIRE: 23 08:37:10 -1133.277088 0.0140 FIRE: 24 08:37:10 -1133.277203 0.0114 FIRE: 25 08:37:10 -1133.277322 0.0084 FIRE: 26 08:37:10 -1133.277441 0.0067 FIRE: 27 08:37:10 -1133.277556 0.0074 FIRE: 28 08:37:10 -1133.277665 0.0077 FIRE: 29 08:37:10 -1133.277767 0.0074 FIRE: 30 08:37:10 -1133.277863 0.0062 FIRE: 31 08:37:10 -1133.277946 0.0064 FIRE: 32 08:37:10 -1133.277997 0.0053 FIRE: 33 08:37:10 -1133.277989 0.0025 FIRE: 34 08:37:10 -1133.277990 0.0025 FIRE: 35 08:37:10 -1133.277991 0.0024 FIRE: 36 08:37:10 -1133.277993 0.0023 FIRE: 37 08:37:10 -1133.277996 0.0021 FIRE: 38 08:37:10 -1133.277998 0.0020 FIRE: 39 08:37:10 -1133.278001 0.0018 FIRE: 40 08:37:10 -1133.278005 0.0015 FIRE: 41 08:37:10 -1133.278008 0.0013 FIRE: 42 08:37:10 -1133.278011 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.471054 Iterations: 299 Function evaluations: 564 Current VFE: 1.47105397602 Energy of Supercell: -1139.2 Unrelaxed Cell Volume: 2791.30919572 Current Relaxed Cell Volume: 2789.1600799 Current Relaxation Volume: 2.14911581977 Current Cell: [[1.40763853e+01 0.00000000e+00 0.00000000e+00] [3.49358931e-05 1.40763856e+01 0.00000000e+00] [1.95389435e-05 2.36533933e-05 1.40763851e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 08:37:16 -1133.278946 0.0010 FIRE: 1 08:37:16 -1133.278947 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.471053 Iterations: 221 Function evaluations: 452 Current VFE: 1.47105323702 Energy of Supercell: -1139.2 Unrelaxed Cell Volume: 2791.30919572 Current Relaxed Cell Volume: 2789.16022844 Current Relaxation Volume: 2.14896727849 Current Cell: [[ 1.40763857e+01 0.00000000e+00 0.00000000e+00] [ 1.20380189e-06 1.40763842e+01 0.00000000e+00] [ 7.79593779e-06 -4.97982176e-06 1.40763869e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 08:37:21 -1133.278947 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.471053 Iterations: 137 Function evaluations: 308 Step Time Energy fmax FIRE: 0 08:37:24 -1133.278947 0.0010 FIRE: 1 08:37:24 -1133.278947 0.0009 FIRE: 2 08:37:24 -1133.278949 0.0008 FIRE: 3 08:37:24 -1133.278950 0.0007 FIRE: 4 08:37:24 -1133.278952 0.0006 FIRE: 5 08:37:24 -1133.278953 0.0005 FIRE: 6 08:37:24 -1133.278955 0.0003 FIRE: 7 08:37:24 -1133.278955 0.0002 FIRE: 8 08:37:24 -1133.278956 0.0001 FIRE: 9 08:37:24 -1133.278956 0.0001 FIRE: 10 08:37:24 -1133.278956 0.0001 FIRE: 11 08:37:24 -1133.278956 0.0001 FIRE: 12 08:37:24 -1133.278956 0.0001 FIRE: 13 08:37:24 -1133.278956 0.0001 FIRE: 14 08:37:24 -1133.278956 0.0001 FIRE: 15 08:37:24 -1133.278956 0.0001 FIRE: 16 08:37:24 -1133.278956 0.0001 FIRE: 17 08:37:24 -1133.278956 0.0000 FIRE: 18 08:37:24 -1133.278956 0.0001 FIRE: 19 08:37:24 -1133.278956 0.0001 Optimization terminated successfully. Current function value: 1.471044 Iterations: 188 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.47104425798 Vacancy Formation Energy (unrelaxed): 1.58931882375 Unrelaxed Cell Volume: 2791.30919572 Relaxed Cell Volume: 2789.16022844 Relaxation Volume: 2.14896727849 Relaxed Cell Vector: [14.076386805713874, 1.250146535825816e-06, 14.076386818193617, 7.475865909229238e-06, -4.96183272594737e-06, 14.076386857627249] Unrelaxed Cell Vector: [14.07999980448, 0.0, 14.07999980448, 0.0, 0.0, 14.07999980448] Relaxed Cell: [[ 1.40763868e+01 0.00000000e+00 0.00000000e+00] [ 1.25014654e-06 1.40763868e+01 0.00000000e+00] [ 7.47586591e-06 -4.96183273e-06 1.40763869e+01]] Unrelaxed Cell: [[14.0799998 0. 0. ] [ 0. 14.0799998 0. ] [ 0. 0. 14.0799998]] Supercell Size: 5 Unrelaxed Cell: [[17.59999976 0. 0. ] [ 0. 17.59999976 0. ] [ 0. 0. 17.59999976]] Unrelaxed Cell Vector: [17.5999997556, 0.0, 17.5999997556, 0.0, 0.0, 17.5999997556] Unrelaxed Cell Energy: -2225.0 Energy of Unrelaxed Cell With Vacancy: -2225.0 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 08:37:30 -2218.960681 0.4233 FIRE: 1 08:37:30 -2218.982915 0.3780 FIRE: 2 08:37:30 -2219.017737 0.2922 FIRE: 3 08:37:30 -2219.050354 0.1753 FIRE: 4 08:37:30 -2219.067767 0.0491 FIRE: 5 08:37:30 -2219.066328 0.0870 FIRE: 6 08:37:30 -2219.066924 0.0838 FIRE: 7 08:37:30 -2219.068041 0.0775 FIRE: 8 08:37:30 -2219.069542 0.0684 FIRE: 9 08:37:30 -2219.071245 0.0567 FIRE: 10 08:37:30 -2219.072945 0.0430 FIRE: 11 08:37:30 -2219.074450 0.0312 FIRE: 12 08:37:30 -2219.075601 0.0215 FIRE: 13 08:37:30 -2219.076360 0.0137 FIRE: 14 08:37:30 -2219.076616 0.0244 FIRE: 15 08:37:30 -2219.076633 0.0241 FIRE: 16 08:37:30 -2219.076665 0.0236 FIRE: 17 08:37:30 -2219.076712 0.0229 FIRE: 18 08:37:30 -2219.076772 0.0220 FIRE: 19 08:37:30 -2219.076844 0.0208 FIRE: 20 08:37:30 -2219.076925 0.0195 FIRE: 21 08:37:30 -2219.077013 0.0180 FIRE: 22 08:37:30 -2219.077116 0.0161 FIRE: 23 08:37:30 -2219.077233 0.0139 FIRE: 24 08:37:30 -2219.077362 0.0113 FIRE: 25 08:37:30 -2219.077499 0.0083 FIRE: 26 08:37:30 -2219.077640 0.0069 FIRE: 27 08:37:30 -2219.077782 0.0077 FIRE: 28 08:37:30 -2219.077925 0.0082 FIRE: 29 08:37:30 -2219.078071 0.0081 FIRE: 30 08:37:30 -2219.078220 0.0071 FIRE: 31 08:37:30 -2219.078367 0.0063 FIRE: 32 08:37:30 -2219.078494 0.0051 FIRE: 33 08:37:31 -2219.078568 0.0024 FIRE: 34 08:37:31 -2219.078564 0.0044 FIRE: 35 08:37:31 -2219.078566 0.0042 FIRE: 36 08:37:31 -2219.078571 0.0040 FIRE: 37 08:37:31 -2219.078577 0.0037 FIRE: 38 08:37:31 -2219.078584 0.0032 FIRE: 39 08:37:31 -2219.078591 0.0027 FIRE: 40 08:37:31 -2219.078598 0.0021 FIRE: 41 08:37:31 -2219.078605 0.0015 FIRE: 42 08:37:31 -2219.078610 0.0012 FIRE: 43 08:37:31 -2219.078615 0.0015 FIRE: 44 08:37:31 -2219.078619 0.0016 FIRE: 45 08:37:31 -2219.078622 0.0015 FIRE: 46 08:37:31 -2219.078624 0.0011 FIRE: 47 08:37:31 -2219.078624 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.470897 Iterations: 310 Function evaluations: 580 Current VFE: 1.47089681386 Energy of Supercell: -2225.0 Unrelaxed Cell Volume: 5451.77577288 Current Relaxed Cell Volume: 5449.62660913 Current Relaxation Volume: 2.14916375107 Current Cell: [[1.75976851e+01 0.00000000e+00 0.00000000e+00] [4.15129408e-05 1.75976855e+01 0.00000000e+00] [2.35874300e-05 6.75940098e-05 1.75976896e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 08:37:44 -2219.079103 0.0011 FIRE: 1 08:37:44 -2219.079104 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.470896 Iterations: 296 Function evaluations: 550 Current VFE: 1.47089629551 Energy of Supercell: -2225.0 Unrelaxed Cell Volume: 5451.77577288 Current Relaxed Cell Volume: 5449.62672586 Current Relaxation Volume: 2.1490470211 Current Cell: [[1.75976865e+01 0.00000000e+00 0.00000000e+00] [3.51908308e-07 1.75976863e+01 0.00000000e+00] [1.36089166e-06 2.20113937e-07 1.75976878e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 08:37:57 -2219.079104 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.470896 Iterations: 109 Function evaluations: 282 Step Time Energy fmax FIRE: 0 08:38:04 -2219.079104 0.0009 FIRE: 1 08:38:04 -2219.079104 0.0009 FIRE: 2 08:38:04 -2219.079105 0.0007 FIRE: 3 08:38:04 -2219.079105 0.0005 FIRE: 4 08:38:04 -2219.079106 0.0003 FIRE: 5 08:38:04 -2219.079106 0.0004 FIRE: 6 08:38:04 -2219.079106 0.0004 FIRE: 7 08:38:04 -2219.079106 0.0003 FIRE: 8 08:38:04 -2219.079106 0.0003 FIRE: 9 08:38:04 -2219.079106 0.0003 FIRE: 10 08:38:04 -2219.079106 0.0002 FIRE: 11 08:38:04 -2219.079107 0.0002 FIRE: 12 08:38:04 -2219.079107 0.0002 FIRE: 13 08:38:04 -2219.079107 0.0001 FIRE: 14 08:38:04 -2219.079107 0.0001 FIRE: 15 08:38:04 -2219.079107 0.0001 FIRE: 16 08:38:04 -2219.079107 0.0001 FIRE: 17 08:38:04 -2219.079107 0.0001 FIRE: 18 08:38:04 -2219.079107 0.0001 FIRE: 19 08:38:04 -2219.079107 0.0001 Optimization terminated successfully. Current function value: 1.470893 Iterations: 160 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.47089337817 Vacancy Formation Energy (unrelaxed): 1.5893188238 Unrelaxed Cell Volume: 5451.77577288 Relaxed Cell Volume: 5449.62672586 Relaxation Volume: 2.1490470211 Relaxed Cell Vector: [17.59768533009988, 3.5640380589517785e-07, 17.597683352346316, 1.3764949207313228e-06, 2.229533579997256e-07, 17.597685837980492] Unrelaxed Cell Vector: [17.5999997556, 0.0, 17.5999997556, 0.0, 0.0, 17.5999997556] Relaxed Cell: [[1.75976853e+01 0.00000000e+00 0.00000000e+00] [3.56403806e-07 1.75976834e+01 0.00000000e+00] [1.37649492e-06 2.22953358e-07 1.75976858e+01]] Unrelaxed Cell: [[17.59999976 0. 0. ] [ 0. 17.59999976 0. ] [ 0. 0. 17.59999976]] Supercell Size: 6 Unrelaxed Cell: [[21.11999971 0. 0. ] [ 0. 21.11999971 0. ] [ 0. 0. 21.11999971]] Unrelaxed Cell Vector: [21.11999970672, 0.0, 21.11999970672, 0.0, 0.0, 21.11999970672] Unrelaxed Cell Energy: -3844.8 Energy of Unrelaxed Cell With Vacancy: -3844.8 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 08:38:13 -3838.760681 0.4233 FIRE: 1 08:38:13 -3838.782915 0.3780 FIRE: 2 08:38:13 -3838.817737 0.2922 FIRE: 3 08:38:13 -3838.850353 0.1753 FIRE: 4 08:38:13 -3838.867765 0.0491 FIRE: 5 08:38:13 -3838.866326 0.0870 FIRE: 6 08:38:13 -3838.866922 0.0838 FIRE: 7 08:38:13 -3838.868039 0.0775 FIRE: 8 08:38:13 -3838.869542 0.0684 FIRE: 9 08:38:13 -3838.871246 0.0567 FIRE: 10 08:38:13 -3838.872948 0.0430 FIRE: 11 08:38:13 -3838.874455 0.0312 FIRE: 12 08:38:13 -3838.875607 0.0215 FIRE: 13 08:38:13 -3838.876367 0.0137 FIRE: 14 08:38:13 -3838.876620 0.0244 FIRE: 15 08:38:13 -3838.876636 0.0241 FIRE: 16 08:38:13 -3838.876668 0.0237 FIRE: 17 08:38:13 -3838.876715 0.0229 FIRE: 18 08:38:13 -3838.876774 0.0220 FIRE: 19 08:38:13 -3838.876845 0.0208 FIRE: 20 08:38:13 -3838.876925 0.0195 FIRE: 21 08:38:13 -3838.877013 0.0180 FIRE: 22 08:38:13 -3838.877115 0.0161 FIRE: 23 08:38:13 -3838.877230 0.0139 FIRE: 24 08:38:13 -3838.877358 0.0113 FIRE: 25 08:38:13 -3838.877493 0.0083 FIRE: 26 08:38:13 -3838.877634 0.0068 FIRE: 27 08:38:13 -3838.877777 0.0077 FIRE: 28 08:38:13 -3838.877923 0.0081 FIRE: 29 08:38:13 -3838.878073 0.0080 FIRE: 30 08:38:13 -3838.878231 0.0071 FIRE: 31 08:38:13 -3838.878393 0.0064 FIRE: 32 08:38:13 -3838.878542 0.0053 FIRE: 33 08:38:13 -3838.878648 0.0027 FIRE: 34 08:38:13 -3838.878689 0.0041 FIRE: 35 08:38:13 -3838.878692 0.0040 FIRE: 36 08:38:13 -3838.878697 0.0037 FIRE: 37 08:38:13 -3838.878705 0.0034 FIRE: 38 08:38:13 -3838.878714 0.0030 FIRE: 39 08:38:13 -3838.878723 0.0025 FIRE: 40 08:38:13 -3838.878733 0.0019 FIRE: 41 08:38:13 -3838.878743 0.0013 FIRE: 42 08:38:13 -3838.878753 0.0011 FIRE: 43 08:38:13 -3838.878763 0.0013 FIRE: 44 08:38:13 -3838.878773 0.0014 FIRE: 45 08:38:13 -3838.878782 0.0013 FIRE: 46 08:38:13 -3838.878791 0.0012 FIRE: 47 08:38:13 -3838.878797 0.0011 FIRE: 48 08:38:13 -3838.878800 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.470923 Iterations: 233 Function evaluations: 469 Current VFE: 1.47092293819 Energy of Supercell: -3844.8 Unrelaxed Cell Volume: 9420.66853554 Current Relaxed Cell Volume: 9418.51885362 Current Relaxation Volume: 2.14968192193 Current Cell: [[2.11183928e+01 0.00000000e+00 0.00000000e+00] [5.20561097e-05 2.11183946e+01 0.00000000e+00] [6.64931760e-05 1.38333608e-05 2.11183920e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 08:38:29 -3838.879077 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.470923 Iterations: 194 Function evaluations: 410 Step Time Energy fmax FIRE: 0 08:38:43 -3838.879077 0.0009 FIRE: 1 08:38:43 -3838.879078 0.0008 FIRE: 2 08:38:43 -3838.879079 0.0008 FIRE: 3 08:38:43 -3838.879081 0.0007 FIRE: 4 08:38:43 -3838.879082 0.0006 FIRE: 5 08:38:43 -3838.879084 0.0004 FIRE: 6 08:38:43 -3838.879085 0.0003 FIRE: 7 08:38:43 -3838.879086 0.0003 FIRE: 8 08:38:43 -3838.879087 0.0002 FIRE: 9 08:38:43 -3838.879087 0.0003 FIRE: 10 08:38:43 -3838.879087 0.0004 FIRE: 11 08:38:43 -3838.879088 0.0003 FIRE: 12 08:38:43 -3838.879088 0.0002 FIRE: 13 08:38:43 -3838.879088 0.0002 FIRE: 14 08:38:43 -3838.879088 0.0002 FIRE: 15 08:38:43 -3838.879088 0.0002 FIRE: 16 08:38:43 -3838.879088 0.0002 FIRE: 17 08:38:43 -3838.879088 0.0002 FIRE: 18 08:38:43 -3838.879088 0.0001 FIRE: 19 08:38:43 -3838.879089 0.0001 Optimization terminated successfully. Current function value: 1.470911 Iterations: 236 Function evaluations: 510 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.47091143217 Vacancy Formation Energy (unrelaxed): 1.58931882375 Unrelaxed Cell Volume: 9420.66853554 Relaxed Cell Volume: 9418.51885362 Relaxation Volume: 2.14968192193 Relaxed Cell Vector: [21.118391642261237, 2.6071488310865733e-06, 21.1183930639817, 2.427926339249917e-06, 2.4598878748757568e-05, 21.118394708415366] Unrelaxed Cell Vector: [21.11999970672, 0.0, 21.11999970672, 0.0, 0.0, 21.11999970672] Relaxed Cell: [[2.11183916e+01 0.00000000e+00 0.00000000e+00] [2.60714883e-06 2.11183931e+01 0.00000000e+00] [2.42792634e-06 2.45988787e-05 2.11183947e+01]] Unrelaxed Cell: [[21.11999971 0. 0. ] [ 0. 21.11999971 0. ] [ 0. 0. 21.11999971]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.589318823747817, 1.5893188238005678, 1.5893188237450886] Formation Energy By Size: [1.4710442579792016, 1.4708933781653286, 1.470911432173125] Relaxation Volume By Size: [2.1489672784900904, 2.149047021101069, 2.149681921930096] [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: [1.58931882 1.58931882] Fitting Results: (array([ 1.58931882e+00, -6.91812596e-09]), 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: [1.47104426 1.47089338] Fitting Results: (array([1.47073508, 0.01978752]), 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: [2.14896728 2.14904702] Fitting Results: (array([ 2.14913069, -0.01045805]), 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: [1.58931882 1.58931882] Fitting Results: (array([1.58931882e+00, 1.64607734e-08]), 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: [1.47089338 1.47091143] Fitting Results: (array([ 1.47093623, -0.00535668]), 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: [2.14904702 2.14968192] Fitting Results: (array([ 2.15055404, -0.18837717]), 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: [1.58931882 1.58931882 1.58931882] Fitting Results: (array([ 1.58931882e+00, -9.72907714e-10]), array([1.89593606e-21]), 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: [1.47104426 1.47089338 1.47091143] Fitting Results: (array([1.47082355, 0.0133934 ]), array([2.19304623e-09]), 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: [2.14896728 2.14904702 2.14968192] Fitting Results: (array([ 2.14975669, -0.05570251]), array([1.09803804e-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: [1.58931882 1.58931882 1.58931882] Fitting Results: (array([ 1.58931882e+00, 1.17856935e-07, -4.12535469e-07]), 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: [1.47104426 1.47089338 1.47091143] Fitting Results: (array([ 1.47109875, -0.11440858, 0.44368357]), 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: [2.14896728 2.14904702 2.14968192] Fitting Results: (array([ 2.15170403, -0.960023 , 3.13948306]), 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: [1.58931882 1.58931882 1.58931882] Fitting Results: (array([ 1.58931882e+00, 6.17461262e-08, -7.97433614e-07]), 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: [1.47104426 1.47089338 1.47091143] Fitting Results: (array([ 1.47105142, -0.05406118, 0.85764308]), 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: [2.14896728 2.14904702 2.14968192] Fitting Results: (array([ 2.15136912, -0.53300776, 6.06864017]), 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: [1.58931882 1.58931882 1.58931882] Fitting Results: (array([ 1.58931882e+00, 4.33147028e-08, -2.12625777e-06]), 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: [1.47104426 1.47089338 1.47091143] Fitting Results: (array([ 1.47102093, -0.03423811, 2.28679884]), 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: [2.14896728 2.14904702 2.14968192] Fitting Results: (array([ 2.15115334, -0.39274069, 16.18127591]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.589318823855912, 1.589318823668881]) list([1.5893188237736537]) list([1.5893188235177698]) list([1.5893188235617781]) list([1.5893188235901303])] Formation Energy Fits By Size: [list([1.47073507803274, 1.4709362316343835]) list([1.4708235476024487]) list([1.4710987530873665]) list([1.4710514217915867]) list([1.471020927887706])] Relaxation Volume Fits By Size: [list([2.1491306854797987, 2.150554038453486]) list([2.1497566917958517]) list([2.1517040322467946]) list([2.151369118330032]) list([2.1511533449687206])] [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" 1.589318823668881 "source-unit" "eV" "source-std-uncert-value" 1.150601929211101e-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" 3.51999995112 "source-unit" "angstrom" } "host-b" { "source-value" 3.51999995112 "source-unit" "angstrom" } "host-c" { "source-value" 3.51999995112 "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" 4.4500000000000215 "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" 3.51999995112 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.51999995112 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.51999995112 "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" 1.4709362316343835 "source-unit" "eV" "source-std-uncert-value" 0.00016292823929459454 } "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" 3.51999995112 "source-unit" "angstrom" } "host-b" { "source-value" 3.51999995112 "source-unit" "angstrom" } "host-c" { "source-value" 3.51999995112 "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" 4.4500000000000215 "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" 3.51999995112 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.51999995112 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.51999995112 "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" 2.150554038453486 "source-unit" "angstrom^3" "source-std-uncert-value" 0.001150006155170057 } "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" 3.51999995112 "source-unit" "angstrom" } "host-b" { "source-value" 3.51999995112 "source-unit" "angstrom" } "host-c" { "source-value" 3.51999995112 "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" ] } } ]