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: Cu fcc EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 [3.638568460941315] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.55427384 0. 0. ] [ 0. 14.55427384 0. ] [ 0. 0. 14.55427384]] Unrelaxed Cell Vector: [14.55427384376526, 0.0, 14.55427384376526, 0.0, 0.0, 14.55427384376526] Unrelaxed Cell Energy: -872.1056065793713 Energy of Unrelaxed Cell With Vacancy: -872.1056065793713 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:07 -867.425876* 0.1195 FIRE: 1 18:33:07 -867.427680* 0.1117 FIRE: 2 18:33:07 -867.430872* 0.0969 FIRE: 3 18:33:07 -867.434739* 0.0762 FIRE: 4 18:33:07 -867.438492* 0.0515 FIRE: 5 18:33:07 -867.441492* 0.0265 FIRE: 6 18:33:07 -867.443444* 0.0239 FIRE: 7 18:33:07 -867.444441* 0.0191 FIRE: 8 18:33:07 -867.444812* 0.0324 FIRE: 9 18:33:07 -867.444886* 0.0315 FIRE: 10 18:33:07 -867.445027* 0.0298 FIRE: 11 18:33:07 -867.445224* 0.0272 FIRE: 12 18:33:07 -867.445459* 0.0240 FIRE: 13 18:33:07 -867.445714* 0.0201 FIRE: 14 18:33:07 -867.445966* 0.0156 FIRE: 15 18:33:07 -867.446199* 0.0109 FIRE: 16 18:33:07 -867.446415* 0.0082 FIRE: 17 18:33:07 -867.446590* 0.0071 FIRE: 18 18:33:07 -867.446702* 0.0063 FIRE: 19 18:33:07 -867.446749* 0.0112 FIRE: 20 18:33:07 -867.446752* 0.0111 FIRE: 21 18:33:07 -867.446760* 0.0108 FIRE: 22 18:33:07 -867.446771* 0.0104 FIRE: 23 18:33:07 -867.446785* 0.0098 FIRE: 24 18:33:07 -867.446801* 0.0091 FIRE: 25 18:33:07 -867.446818* 0.0084 FIRE: 26 18:33:07 -867.446837* 0.0075 FIRE: 27 18:33:07 -867.446857* 0.0064 FIRE: 28 18:33:07 -867.446878* 0.0052 FIRE: 29 18:33:07 -867.446900* 0.0038 FIRE: 30 18:33:07 -867.446920* 0.0022 FIRE: 31 18:33:07 -867.446938* 0.0025 FIRE: 32 18:33:07 -867.446953* 0.0027 FIRE: 33 18:33:07 -867.446967* 0.0027 FIRE: 34 18:33:07 -867.446981* 0.0028 FIRE: 35 18:33:07 -867.446994* 0.0029 FIRE: 36 18:33:07 -867.447006* 0.0024 FIRE: 37 18:33:07 -867.447011* 0.0014 FIRE: 38 18:33:07 -867.447011* 0.0013 FIRE: 39 18:33:07 -867.447012* 0.0013 FIRE: 40 18:33:08 -867.447013* 0.0012 FIRE: 41 18:33:08 -867.447014* 0.0011 FIRE: 42 18:33:08 -867.447015* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.250215 Iterations: 246 Function evaluations: 494 Current VFE: 1.2502150796132128 Energy of Supercell: -872.1056065793713 Unrelaxed Cell Volume: 3082.9865226067836 Current Relaxed Cell Volume: 3079.547895344695 Current Relaxation Volume: 3.4386272620886302 Current Cell: [[1.45488615e+01 0.00000000e+00 0.00000000e+00] [5.51100402e-05 1.45488602e+01 0.00000000e+00] [5.52252793e-05 4.29782366e-05 1.45488606e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:35 -867.448729* 0.0015 FIRE: 1 18:33:35 -867.448730* 0.0013 FIRE: 2 18:33:35 -867.448731* 0.0011 FIRE: 3 18:33:35 -867.448732* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.250212 Iterations: 282 Function evaluations: 542 Current VFE: 1.2502124881739292 Energy of Supercell: -872.1056065793713 Unrelaxed Cell Volume: 3082.9865226067836 Current Relaxed Cell Volume: 3079.5454156519095 Current Relaxation Volume: 3.441106954874158 Current Cell: [[ 1.45488569e+01 0.00000000e+00 0.00000000e+00] [-5.91596083e-08 1.45488562e+01 0.00000000e+00] [-3.82058020e-07 7.57376808e-07 1.45488574e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:01 -867.448732* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.250212 Iterations: 107 Function evaluations: 272 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:12 -867.448732* 0.0008 FIRE: 1 18:34:12 -867.448732* 0.0007 FIRE: 2 18:34:12 -867.448732* 0.0006 FIRE: 3 18:34:12 -867.448732* 0.0005 FIRE: 4 18:34:12 -867.448733* 0.0003 FIRE: 5 18:34:12 -867.448733* 0.0002 FIRE: 6 18:34:12 -867.448733* 0.0002 FIRE: 7 18:34:12 -867.448733* 0.0002 FIRE: 8 18:34:12 -867.448733* 0.0002 FIRE: 9 18:34:12 -867.448733* 0.0002 FIRE: 10 18:34:12 -867.448733* 0.0001 FIRE: 11 18:34:12 -867.448733* 0.0001 FIRE: 12 18:34:12 -867.448733* 0.0001 FIRE: 13 18:34:12 -867.448733* 0.0001 FIRE: 14 18:34:12 -867.448733* 0.0001 FIRE: 15 18:34:12 -867.448733* 0.0000 FIRE: 16 18:34:12 -867.448733* 0.0000 FIRE: 17 18:34:12 -867.448733* 0.0001 FIRE: 18 18:34:12 -867.448733* 0.0001 FIRE: 19 18:34:12 -867.448733* 0.0001 FIRE: 20 18:34:12 -867.448733* 0.0001 Optimization terminated successfully. Current function value: 1.250211 Iterations: 175 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.250210882863712 Vacancy Formation Energy (unrelaxed): 1.2730683959033513 Unrelaxed Cell Volume: 3082.9865226067836 Relaxed Cell Volume: 3079.5454156519095 Relaxation Volume: 3.441106954874158 Relaxed Cell Vector: [14.548850633364477, -6.003409974948662e-08, 14.548850122332848, -3.907663315490174e-07, 7.475955247250089e-07, 14.548850612347856] Unrelaxed Cell Vector: [14.55427384376526, 0.0, 14.55427384376526, 0.0, 0.0, 14.55427384376526] Relaxed Cell: [[ 1.45488506e+01 0.00000000e+00 0.00000000e+00] [-6.00340997e-08 1.45488501e+01 0.00000000e+00] [-3.90766332e-07 7.47595525e-07 1.45488506e+01]] Unrelaxed Cell: [[14.55427384 0. 0. ] [ 0. 14.55427384 0. ] [ 0. 0. 14.55427384]] Supercell Size: 5 Unrelaxed Cell: [[18.1928423 0. 0. ] [ 0. 18.1928423 0. ] [ 0. 0. 18.1928423]] Unrelaxed Cell Vector: [18.192842304706577, 0.0, 18.192842304706577, 0.0, 0.0, 18.192842304706577] Unrelaxed Cell Energy: -1703.3312628500626 Energy of Unrelaxed Cell With Vacancy: -1703.3312628500626 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:30 -1698.651532* 0.1195 FIRE: 1 18:34:30 -1698.653337* 0.1117 FIRE: 2 18:34:30 -1698.656528* 0.0969 FIRE: 3 18:34:30 -1698.660396* 0.0762 FIRE: 4 18:34:30 -1698.664151* 0.0515 FIRE: 5 18:34:30 -1698.667156* 0.0266 FIRE: 6 18:34:30 -1698.669115* 0.0240 FIRE: 7 18:34:30 -1698.670125* 0.0190 FIRE: 8 18:34:30 -1698.670515* 0.0324 FIRE: 9 18:34:30 -1698.670590* 0.0315 FIRE: 10 18:34:30 -1698.670733* 0.0298 FIRE: 11 18:34:30 -1698.670934* 0.0272 FIRE: 12 18:34:30 -1698.671174* 0.0240 FIRE: 13 18:34:30 -1698.671434* 0.0200 FIRE: 14 18:34:30 -1698.671695* 0.0156 FIRE: 15 18:34:30 -1698.671939* 0.0109 FIRE: 16 18:34:30 -1698.672171* 0.0083 FIRE: 17 18:34:30 -1698.672369* 0.0073 FIRE: 18 18:34:31 -1698.672518* 0.0062 FIRE: 19 18:34:31 -1698.672617* 0.0113 FIRE: 20 18:34:31 -1698.672689* 0.0148 FIRE: 21 18:34:31 -1698.672761* 0.0162 FIRE: 22 18:34:31 -1698.672855* 0.0154 FIRE: 23 18:34:31 -1698.672971* 0.0120 FIRE: 24 18:34:31 -1698.673080* 0.0067 FIRE: 25 18:34:31 -1698.673137* 0.0042 FIRE: 26 18:34:31 -1698.673144* 0.0040 FIRE: 27 18:34:31 -1698.673158* 0.0036 FIRE: 28 18:34:31 -1698.673176* 0.0031 FIRE: 29 18:34:31 -1698.673195* 0.0024 FIRE: 30 18:34:31 -1698.673214* 0.0018 FIRE: 31 18:34:31 -1698.673229* 0.0016 FIRE: 32 18:34:31 -1698.673240* 0.0017 FIRE: 33 18:34:31 -1698.673247* 0.0016 FIRE: 34 18:34:31 -1698.673248* 0.0015 FIRE: 35 18:34:31 -1698.673248* 0.0014 FIRE: 36 18:34:31 -1698.673249* 0.0014 FIRE: 37 18:34:31 -1698.673250* 0.0013 FIRE: 38 18:34:31 -1698.673250* 0.0012 FIRE: 39 18:34:31 -1698.673251* 0.0011 FIRE: 40 18:34:31 -1698.673252* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.250468 Iterations: 337 Function evaluations: 634 Current VFE: 1.250468065385121 Energy of Supercell: -1703.3312628500626 Unrelaxed Cell Volume: 6021.458051966368 Current Relaxed Cell Volume: 6018.016926483808 Current Relaxation Volume: 3.4411254825599826 Current Cell: [[1.81893758e+01 0.00000000e+00 0.00000000e+00] [3.49737084e-05 1.81893766e+01 0.00000000e+00] [3.05529569e-05 1.87366959e-05 1.81893758e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:06 -1698.674132* 0.0018 FIRE: 1 18:35:06 -1698.674133* 0.0016 FIRE: 2 18:35:06 -1698.674135* 0.0013 FIRE: 3 18:35:06 -1698.674136* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.250464 Iterations: 204 Function evaluations: 413 Current VFE: 1.2504638252812583 Energy of Supercell: -1703.3312628500626 Unrelaxed Cell Volume: 6021.458051966368 Current Relaxed Cell Volume: 6018.013617369647 Current Relaxation Volume: 3.4444345967203844 Current Cell: [[1.81893689e+01 0.00000000e+00 0.00000000e+00] [3.53201654e-06 1.81893738e+01 0.00000000e+00] [8.08771649e-06 3.03344261e-05 1.81893755e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:26 -1698.674136* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.250464 Iterations: 163 Function evaluations: 364 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:38 -1698.674137* 0.0008 FIRE: 1 18:35:38 -1698.674137* 0.0007 FIRE: 2 18:35:38 -1698.674137* 0.0006 FIRE: 3 18:35:38 -1698.674138* 0.0003 FIRE: 4 18:35:38 -1698.674138* 0.0003 FIRE: 5 18:35:38 -1698.674139* 0.0003 FIRE: 6 18:35:38 -1698.674139* 0.0003 FIRE: 7 18:35:38 -1698.674139* 0.0004 FIRE: 8 18:35:38 -1698.674140* 0.0005 FIRE: 9 18:35:38 -1698.674140* 0.0004 FIRE: 10 18:35:38 -1698.674140* 0.0002 FIRE: 11 18:35:38 -1698.674140* 0.0002 FIRE: 12 18:35:38 -1698.674140* 0.0002 FIRE: 13 18:35:38 -1698.674140* 0.0001 FIRE: 14 18:35:38 -1698.674140* 0.0001 FIRE: 15 18:35:38 -1698.674140* 0.0001 FIRE: 16 18:35:38 -1698.674140* 0.0001 FIRE: 17 18:35:38 -1698.674140* 0.0001 FIRE: 18 18:35:38 -1698.674140* 0.0001 FIRE: 19 18:35:38 -1698.674140* 0.0001 FIRE: 20 18:35:38 -1698.674140* 0.0001 Optimization terminated successfully. Current function value: 1.250460 Iterations: 237 Function evaluations: 509 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2504599572164352 Vacancy Formation Energy (unrelaxed): 1.273068395908922 Unrelaxed Cell Volume: 6021.458051966368 Relaxed Cell Volume: 6018.013617369647 Relaxation Volume: 3.4444345967203844 Relaxed Cell Vector: [18.189371421327703, 5.190622178374347e-06, 18.189370349393233, 8.608775687510258e-06, -1.309544342873342e-07, 18.189370495478816] Unrelaxed Cell Vector: [18.192842304706577, 0.0, 18.192842304706577, 0.0, 0.0, 18.192842304706577] Relaxed Cell: [[ 1.81893714e+01 0.00000000e+00 0.00000000e+00] [ 5.19062218e-06 1.81893703e+01 0.00000000e+00] [ 8.60877569e-06 -1.30954434e-07 1.81893705e+01]] Unrelaxed Cell: [[18.1928423 0. 0. ] [ 0. 18.1928423 0. ] [ 0. 0. 18.1928423]] Supercell Size: 6 Unrelaxed Cell: [[21.83141077 0. 0. ] [ 0. 21.83141077 0. ] [ 0. 0. 21.83141077]] Unrelaxed Cell Vector: [21.83141076564789, 0.0, 21.83141076564789, 0.0, 0.0, 21.83141076564789] Unrelaxed Cell Energy: -2943.3564222032187 Energy of Unrelaxed Cell With Vacancy: -2943.3564222032187 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:53 -2938.676691* 0.1195 FIRE: 1 18:35:53 -2938.678496* 0.1117 FIRE: 2 18:35:53 -2938.681688* 0.0969 FIRE: 3 18:35:53 -2938.685556* 0.0762 FIRE: 4 18:35:53 -2938.689310* 0.0515 FIRE: 5 18:35:53 -2938.692315* 0.0266 FIRE: 6 18:35:53 -2938.694275* 0.0240 FIRE: 7 18:35:54 -2938.695285* 0.0190 FIRE: 8 18:35:54 -2938.695676* 0.0324 FIRE: 9 18:35:54 -2938.695751* 0.0315 FIRE: 10 18:35:54 -2938.695895* 0.0298 FIRE: 11 18:35:54 -2938.696096* 0.0272 FIRE: 12 18:35:54 -2938.696336* 0.0240 FIRE: 13 18:35:54 -2938.696597* 0.0200 FIRE: 14 18:35:54 -2938.696860* 0.0156 FIRE: 15 18:35:54 -2938.697105* 0.0109 FIRE: 16 18:35:54 -2938.697339* 0.0084 FIRE: 17 18:35:54 -2938.697540* 0.0073 FIRE: 18 18:35:54 -2938.697694* 0.0062 FIRE: 19 18:35:54 -2938.697801* 0.0113 FIRE: 20 18:35:54 -2938.697883* 0.0148 FIRE: 21 18:35:54 -2938.697972* 0.0163 FIRE: 22 18:35:54 -2938.698092* 0.0154 FIRE: 23 18:35:54 -2938.698244* 0.0122 FIRE: 24 18:35:54 -2938.698404* 0.0068 FIRE: 25 18:35:54 -2938.698525* 0.0044 FIRE: 26 18:35:54 -2938.698566* 0.0051 FIRE: 27 18:35:54 -2938.698575* 0.0047 FIRE: 28 18:35:54 -2938.698592* 0.0041 FIRE: 29 18:35:54 -2938.698613* 0.0033 FIRE: 30 18:35:54 -2938.698634* 0.0022 FIRE: 31 18:35:54 -2938.698652* 0.0011 FIRE: 32 18:35:54 -2938.698666* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.250583 Iterations: 242 Function evaluations: 486 Current VFE: 1.2505828026610288 Energy of Supercell: -2943.3564222032187 Unrelaxed Cell Volume: 10405.079513797893 Current Relaxed Cell Volume: 10401.632517997454 Current Relaxation Volume: 3.446995800439254 Current Cell: [[2.18289972e+01 0.00000000e+00 0.00000000e+00] [3.56522809e-05 2.18290056e+01 0.00000000e+00] [1.58454958e-05 2.76837500e-05 2.18289963e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:20 -2938.699177* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.250583 Iterations: 276 Function evaluations: 520 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:45 -2938.699177* 0.0008 FIRE: 1 18:36:45 -2938.699179* 0.0008 FIRE: 2 18:36:45 -2938.699182* 0.0008 FIRE: 3 18:36:45 -2938.699186* 0.0007 FIRE: 4 18:36:45 -2938.699190* 0.0007 FIRE: 5 18:36:45 -2938.699194* 0.0006 FIRE: 6 18:36:45 -2938.699198* 0.0005 FIRE: 7 18:36:45 -2938.699201* 0.0005 FIRE: 8 18:36:45 -2938.699202* 0.0005 FIRE: 9 18:36:45 -2938.699203* 0.0004 FIRE: 10 18:36:45 -2938.699203* 0.0004 FIRE: 11 18:36:45 -2938.699203* 0.0004 FIRE: 12 18:36:45 -2938.699203* 0.0004 FIRE: 13 18:36:45 -2938.699203* 0.0004 FIRE: 14 18:36:45 -2938.699203* 0.0003 FIRE: 15 18:36:45 -2938.699204* 0.0003 FIRE: 16 18:36:45 -2938.699204* 0.0002 FIRE: 17 18:36:45 -2938.699204* 0.0002 FIRE: 18 18:36:45 -2938.699204* 0.0001 FIRE: 19 18:36:45 -2938.699204* 0.0001 FIRE: 20 18:36:46 -2938.699204* 0.0001 Optimization terminated successfully. Current function value: 1.250555 Iterations: 290 Function evaluations: 597 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2505553123328355 Vacancy Formation Energy (unrelaxed): 1.273068395916198 Unrelaxed Cell Volume: 10405.079513797893 Relaxed Cell Volume: 10401.632517997454 Relaxation Volume: 3.446995800439254 Relaxed Cell Vector: [21.829000382020922, -8.450448801272084e-07, 21.82899805392372, 1.8735118623441622e-06, 4.7011965311253245e-07, 21.829001994440198] Unrelaxed Cell Vector: [21.83141076564789, 0.0, 21.83141076564789, 0.0, 0.0, 21.83141076564789] Relaxed Cell: [[ 2.18290004e+01 0.00000000e+00 0.00000000e+00] [-8.45044880e-07 2.18289981e+01 0.00000000e+00] [ 1.87351186e-06 4.70119653e-07 2.18290020e+01]] Unrelaxed Cell: [[21.83141077 0. 0. ] [ 0. 21.83141077 0. ] [ 0. 0. 21.83141077]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2730683959033513, 1.273068395908922, 1.273068395916198] Formation Energy By Size: [1.250210882863712, 1.2504599572164352, 1.2505553123328355] Relaxation Volume By Size: [3.441106954874158, 3.4444345967203844, 3.446995800439254] [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: [1.2730684 1.2730684] Fitting Results: (array([ 1.27306840e+00, -7.30582045e-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: [1.25021088 1.25045996] Fitting Results: (array([ 1.25072128, -0.03266549]), 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: [3.44110695 3.4444346 ] Fitting Results: (array([ 3.44792589, -0.43641205]), 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: [1.2730684 1.2730684] Fitting Results: (array([ 1.27306840e+00, -2.15884952e-09]), 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: [1.25045996 1.25055531] Fitting Results: (array([ 1.25068629, -0.02829218]), 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: [3.4444346 3.4469958] Fitting Results: (array([ 3.45051394, -0.75991759]), 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: [1.2730684 1.2730684 1.2730684] Fitting Results: (array([ 1.27306840e+00, -1.09377673e-09]), array([7.07554899e-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: [1.25021088 1.25045996 1.25055531] Fitting Results: (array([ 1.25070589, -0.03155336]), array([6.63426716e-11]), 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: [3.44110695 3.4444346 3.4469958 ] Fitting Results: (array([ 3.44906414, -0.51867884]), array([3.63024205e-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: [1.2730684 1.2730684 1.2730684] Fitting Results: (array([ 1.27306840e+00, -8.35306010e-09, 2.52016817e-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: [1.25021088 1.25045996 1.25055531] Fitting Results: (array([ 1.25065803, -0.00932486, -0.07716954]), 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: [3.44110695 3.4444346 3.4469958 ] Fitting Results: (array([ 3.45260494, -2.1629804 , 5.70843739]), 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: [1.2730684 1.2730684 1.2730684] Fitting Results: (array([ 1.27306840e+00, -4.92526575e-09, 4.87150066e-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: [1.25021088 1.25045996 1.25055531] Fitting Results: (array([ 1.25066626, -0.01982104, -0.1491692 ]), 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: [3.44110695 3.4444346 3.4469958 ] Fitting Results: (array([ 3.45199598, -1.3865501 , 11.03444479]), 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: [1.2730684 1.2730684 1.2730684] Fitting Results: (array([ 1.27306840e+00, -3.79929503e-09, 1.29892520e-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: [1.25021088 1.25045996 1.25055531] Fitting Results: (array([ 1.25067156, -0.02326885, -0.39774117]), 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: [3.44110695 3.4444346 3.4469958 ] Fitting Results: (array([ 3.45160364, -1.13150627, 29.42197767]), 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: [[1.2730683959147657, 1.2730683959261928], [1.2730683959197917], [1.273068395935424], [1.273068395932736], [1.273068395931003]] Formation Energy Fits By Size: [[1.2507212811274884, 1.250686294635583], [1.2507058936829725], [1.2506580274037125], [1.2506662596997449], [1.2506715634810959]] Relaxation Volume Fits By Size: [[3.4479258930836365, 3.450513937415724], [3.4490641434881835], [3.452604940121117], [3.4519959751770464], [3.4516036402923893]] [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" 1.2730683959261928 "source-unit" "eV" "source-std-uncert-value" 2.7490328193381813e-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" 3.638568460941315 "source-unit" "angstrom" } "host-b" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "host-c" { "source-value" 3.638568460941315 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4066625257002 "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" 3.638568460941315 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.638568460941315 "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" [ "Cu" ] } } { "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" 1.250686294635583 "source-unit" "eV" "source-std-uncert-value" 3.943037587702076e-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" 3.638568460941315 "source-unit" "angstrom" } "host-b" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "host-c" { "source-value" 3.638568460941315 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4066625257002 "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" 3.638568460941315 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.638568460941315 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.450513937415724 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002173428082643015 } "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" 3.638568460941315 "source-unit" "angstrom" } "host-b" { "source-value" 3.638568460941315 "source-unit" "angstrom" } "host-c" { "source-value" 3.638568460941315 "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" [ "Cu" ] } } ]