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 MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 [3.5213917568326] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08556703 0. 0. ] [ 0. 14.08556703 0. ] [ 0. 0. 14.08556703]] Unrelaxed Cell Vector: [14.0855670273304, 0.0, 14.0855670273304, 0.0, 0.0, 14.0855670273304] Unrelaxed Cell Energy: -1139.200000121811 Energy of Unrelaxed Cell With Vacancy: -1139.200000121811 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:25 -1133.374524* 0.2148 FIRE: 1 14:13:25 -1133.378870* 0.1938 FIRE: 2 14:13:25 -1133.385905* 0.1541 FIRE: 3 14:13:25 -1133.393037* 0.1002 FIRE: 4 14:13:25 -1133.397875* 0.0383 FIRE: 5 14:13:25 -1133.399354* 0.0279 FIRE: 6 14:13:25 -1133.399446* 0.0271 FIRE: 7 14:13:25 -1133.399621* 0.0255 FIRE: 8 14:13:25 -1133.399859* 0.0233 FIRE: 9 14:13:25 -1133.400135* 0.0204 FIRE: 10 14:13:25 -1133.400421* 0.0170 FIRE: 11 14:13:25 -1133.400691* 0.0133 FIRE: 12 14:13:25 -1133.400924* 0.0094 FIRE: 13 14:13:25 -1133.401125* 0.0069 FIRE: 14 14:13:25 -1133.401281* 0.0105 FIRE: 15 14:13:25 -1133.401395* 0.0142 FIRE: 16 14:13:25 -1133.401486* 0.0160 FIRE: 17 14:13:25 -1133.401575* 0.0154 FIRE: 18 14:13:25 -1133.401663* 0.0121 FIRE: 19 14:13:25 -1133.401720* 0.0059 FIRE: 20 14:13:25 -1133.401726* 0.0057 FIRE: 21 14:13:25 -1133.401738* 0.0053 FIRE: 22 14:13:25 -1133.401754* 0.0047 FIRE: 23 14:13:25 -1133.401773* 0.0042 FIRE: 24 14:13:25 -1133.401793* 0.0037 FIRE: 25 14:13:25 -1133.401812* 0.0032 FIRE: 26 14:13:25 -1133.401828* 0.0025 FIRE: 27 14:13:25 -1133.401842* 0.0018 FIRE: 28 14:13:25 -1133.401850* 0.0017 FIRE: 29 14:13:25 -1133.401851* 0.0028 FIRE: 30 14:13:25 -1133.401851* 0.0027 FIRE: 31 14:13:25 -1133.401852* 0.0027 FIRE: 32 14:13:25 -1133.401852* 0.0026 FIRE: 33 14:13:25 -1133.401852* 0.0025 FIRE: 34 14:13:25 -1133.401853* 0.0023 FIRE: 35 14:13:25 -1133.401854* 0.0022 FIRE: 36 14:13:25 -1133.401854* 0.0020 FIRE: 37 14:13:25 -1133.401855* 0.0017 FIRE: 38 14:13:25 -1133.401855* 0.0015 FIRE: 39 14:13:25 -1133.401856* 0.0011 FIRE: 40 14:13:25 -1133.401857* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.346742 Iterations: 346 Function evaluations: 624 Current VFE: 1.3467424750931514 Energy of Supercell: -1139.200000121811 Unrelaxed Cell Volume: 2794.621550646739 Current Relaxed Cell Volume: 2792.0155348610688 Current Relaxation Volume: 2.6060157856700243 Current Cell: [[1.40811869e+01 0.00000000e+00 0.00000000e+00] [5.31292285e-05 1.40811888e+01 0.00000000e+00] [7.38103697e-06 2.92029363e-05 1.40811864e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:31 -1133.403258* 0.0017 FIRE: 1 14:13:31 -1133.403258* 0.0015 FIRE: 2 14:13:31 -1133.403259* 0.0012 FIRE: 3 14:13:31 -1133.403260* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.346740 Iterations: 219 Function evaluations: 441 Current VFE: 1.3467404640391578 Energy of Supercell: -1139.200000121811 Unrelaxed Cell Volume: 2794.621550646739 Current Relaxed Cell Volume: 2792.013347290938 Current Relaxation Volume: 2.6082033558009243 Current Cell: [[1.40811841e+01 0.00000000e+00 0.00000000e+00] [1.44630520e-06 1.40811832e+01 0.00000000e+00] [1.49809368e-05 1.73458124e-06 1.40811838e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:36 -1133.403260* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.346740 Iterations: 164 Function evaluations: 357 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:39 -1133.403260* 0.0008 FIRE: 1 14:13:39 -1133.403260* 0.0007 FIRE: 2 14:13:39 -1133.403260* 0.0006 FIRE: 3 14:13:39 -1133.403260* 0.0004 FIRE: 4 14:13:39 -1133.403261* 0.0003 FIRE: 5 14:13:39 -1133.403261* 0.0001 FIRE: 6 14:13:39 -1133.403261* 0.0001 FIRE: 7 14:13:39 -1133.403261* 0.0003 FIRE: 8 14:13:39 -1133.403261* 0.0002 FIRE: 9 14:13:39 -1133.403261* 0.0002 FIRE: 10 14:13:39 -1133.403261* 0.0002 FIRE: 11 14:13:39 -1133.403261* 0.0002 FIRE: 12 14:13:39 -1133.403261* 0.0002 FIRE: 13 14:13:39 -1133.403261* 0.0001 FIRE: 14 14:13:39 -1133.403261* 0.0001 FIRE: 15 14:13:39 -1133.403261* 0.0001 FIRE: 16 14:13:39 -1133.403261* 0.0000 FIRE: 17 14:13:39 -1133.403261* 0.0000 FIRE: 18 14:13:39 -1133.403261* 0.0000 FIRE: 19 14:13:39 -1133.403261* 0.0000 FIRE: 20 14:13:39 -1133.403261* 0.0000 Optimization terminated successfully. Current function value: 1.346739 Iterations: 215 Function evaluations: 482 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.3467392065579133 Vacancy Formation Energy (unrelaxed): 1.3754763470201397 Unrelaxed Cell Volume: 2794.621550646739 Relaxed Cell Volume: 2792.013347290938 Relaxation Volume: 2.6082033558009243 Relaxed Cell Vector: [14.081179635784832, 1.755639738003254e-06, 14.081179471053053, 5.513757441092747e-08, 2.4814154013852043e-06, 14.08117918917451] Unrelaxed Cell Vector: [14.0855670273304, 0.0, 14.0855670273304, 0.0, 0.0, 14.0855670273304] Relaxed Cell: [[1.40811796e+01 0.00000000e+00 0.00000000e+00] [1.75563974e-06 1.40811795e+01 0.00000000e+00] [5.51375744e-08 2.48141540e-06 1.40811792e+01]] Unrelaxed Cell: [[14.08556703 0. 0. ] [ 0. 14.08556703 0. ] [ 0. 0. 14.08556703]] Supercell Size: 5 Unrelaxed Cell: [[17.60695878 0. 0. ] [ 0. 17.60695878 0. ] [ 0. 0. 17.60695878]] Unrelaxed Cell Vector: [17.606958784163, 0.0, 17.606958784163, 0.0, 0.0, 17.606958784163] Unrelaxed Cell Energy: -2225.000000237999 Energy of Unrelaxed Cell With Vacancy: -2225.000000237999 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:44 -2219.174524* 0.2148 FIRE: 1 14:13:44 -2219.178870* 0.1938 FIRE: 2 14:13:44 -2219.185905* 0.1541 FIRE: 3 14:13:44 -2219.193038* 0.1002 FIRE: 4 14:13:44 -2219.197877* 0.0383 FIRE: 5 14:13:44 -2219.199360* 0.0280 FIRE: 6 14:13:44 -2219.199454* 0.0272 FIRE: 7 14:13:44 -2219.199630* 0.0257 FIRE: 8 14:13:44 -2219.199870* 0.0235 FIRE: 9 14:13:44 -2219.200149* 0.0206 FIRE: 10 14:13:44 -2219.200439* 0.0173 FIRE: 11 14:13:44 -2219.200715* 0.0137 FIRE: 12 14:13:44 -2219.200956* 0.0099 FIRE: 13 14:13:44 -2219.201168* 0.0061 FIRE: 14 14:13:44 -2219.201339* 0.0106 FIRE: 15 14:13:44 -2219.201472* 0.0143 FIRE: 16 14:13:45 -2219.201589* 0.0163 FIRE: 17 14:13:45 -2219.201711* 0.0158 FIRE: 18 14:13:45 -2219.201842* 0.0125 FIRE: 19 14:13:45 -2219.201954* 0.0064 FIRE: 20 14:13:45 -2219.201998* 0.0033 FIRE: 21 14:13:45 -2219.202005* 0.0032 FIRE: 22 14:13:45 -2219.202018* 0.0030 FIRE: 23 14:13:45 -2219.202036* 0.0028 FIRE: 24 14:13:45 -2219.202056* 0.0027 FIRE: 25 14:13:45 -2219.202078* 0.0026 FIRE: 26 14:13:45 -2219.202099* 0.0025 FIRE: 27 14:13:45 -2219.202118* 0.0023 FIRE: 28 14:13:45 -2219.202135* 0.0021 FIRE: 29 14:13:45 -2219.202149* 0.0017 FIRE: 30 14:13:45 -2219.202158* 0.0012 FIRE: 31 14:13:45 -2219.202163* 0.0013 FIRE: 32 14:13:45 -2219.202162* 0.0011 FIRE: 33 14:13:45 -2219.202162* 0.0011 FIRE: 34 14:13:45 -2219.202163* 0.0010 FIRE: 35 14:13:45 -2219.202164* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.347120 Iterations: 505 Function evaluations: 864 Current VFE: 1.3471198838487908 Energy of Supercell: -2225.000000237999 Unrelaxed Cell Volume: 5458.245216106916 Current Relaxed Cell Volume: 5455.644428267167 Current Relaxation Volume: 2.600787839748591 Current Cell: [[ 1.76041617e+01 0.00000000e+00 0.00000000e+00] [-2.94369893e-07 1.76041618e+01 0.00000000e+00] [ 1.64532241e-07 6.07927440e-08 1.76041620e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:00 -2219.202880* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.347120 Iterations: 105 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:04 -2219.202880* 0.0010 FIRE: 1 14:14:04 -2219.202882* 0.0009 FIRE: 2 14:14:04 -2219.202884* 0.0007 FIRE: 3 14:14:04 -2219.202886* 0.0005 FIRE: 4 14:14:04 -2219.202888* 0.0004 FIRE: 5 14:14:04 -2219.202889* 0.0004 FIRE: 6 14:14:04 -2219.202889* 0.0004 FIRE: 7 14:14:04 -2219.202889* 0.0004 FIRE: 8 14:14:04 -2219.202889* 0.0004 FIRE: 9 14:14:04 -2219.202889* 0.0004 FIRE: 10 14:14:04 -2219.202889* 0.0004 FIRE: 11 14:14:04 -2219.202889* 0.0003 FIRE: 12 14:14:04 -2219.202889* 0.0003 FIRE: 13 14:14:04 -2219.202889* 0.0002 FIRE: 14 14:14:04 -2219.202889* 0.0002 FIRE: 15 14:14:04 -2219.202889* 0.0002 FIRE: 16 14:14:04 -2219.202889* 0.0002 FIRE: 17 14:14:04 -2219.202890* 0.0002 FIRE: 18 14:14:04 -2219.202890* 0.0002 FIRE: 19 14:14:04 -2219.202890* 0.0002 FIRE: 20 14:14:04 -2219.202890* 0.0002 Optimization terminated successfully. Current function value: 1.347110 Iterations: 172 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.3471104985442253 Vacancy Formation Energy (unrelaxed): 1.3754763470183207 Unrelaxed Cell Volume: 5458.245216106916 Relaxed Cell Volume: 5455.644428267167 Relaxation Volume: 2.600787839748591 Relaxed Cell Vector: [17.604158230154813, -3.015798053149652e-07, 17.604158087188097, 1.6286961720960218e-07, 6.238048439864384e-08, 17.60415841544218] Unrelaxed Cell Vector: [17.606958784163, 0.0, 17.606958784163, 0.0, 0.0, 17.606958784163] Relaxed Cell: [[ 1.76041582e+01 0.00000000e+00 0.00000000e+00] [-3.01579805e-07 1.76041581e+01 0.00000000e+00] [ 1.62869617e-07 6.23804844e-08 1.76041584e+01]] Unrelaxed Cell: [[17.60695878 0. 0. ] [ 0. 17.60695878 0. ] [ 0. 0. 17.60695878]] Supercell Size: 6 Unrelaxed Cell: [[21.12835054 0. 0. ] [ 0. 21.12835054 0. ] [ 0. 0. 21.12835054]] Unrelaxed Cell Vector: [21.1283505409956, 0.0, 21.1283505409956, 0.0, 0.0, 21.1283505409956] Unrelaxed Cell Energy: -3844.800000411253 Energy of Unrelaxed Cell With Vacancy: -3844.800000411253 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:12 -3838.974524* 0.2148 FIRE: 1 14:14:12 -3838.978870* 0.1938 FIRE: 2 14:14:12 -3838.985905* 0.1541 FIRE: 3 14:14:12 -3838.993038* 0.1002 FIRE: 4 14:14:12 -3838.997877* 0.0383 FIRE: 5 14:14:12 -3838.999361* 0.0280 FIRE: 6 14:14:12 -3838.999454* 0.0272 FIRE: 7 14:14:12 -3838.999630* 0.0257 FIRE: 8 14:14:12 -3838.999870* 0.0235 FIRE: 9 14:14:12 -3839.000149* 0.0206 FIRE: 10 14:14:12 -3839.000440* 0.0173 FIRE: 11 14:14:12 -3839.000716* 0.0137 FIRE: 12 14:14:12 -3839.000957* 0.0099 FIRE: 13 14:14:12 -3839.001171* 0.0061 FIRE: 14 14:14:12 -3839.001344* 0.0106 FIRE: 15 14:14:12 -3839.001480* 0.0144 FIRE: 16 14:14:12 -3839.001601* 0.0163 FIRE: 17 14:14:12 -3839.001731* 0.0158 FIRE: 18 14:14:12 -3839.001874* 0.0126 FIRE: 19 14:14:12 -3839.002002* 0.0066 FIRE: 20 14:14:12 -3839.002067* 0.0031 FIRE: 21 14:14:12 -3839.002074* 0.0030 FIRE: 22 14:14:12 -3839.002087* 0.0028 FIRE: 23 14:14:12 -3839.002106* 0.0026 FIRE: 24 14:14:12 -3839.002128* 0.0025 FIRE: 25 14:14:12 -3839.002152* 0.0024 FIRE: 26 14:14:12 -3839.002175* 0.0023 FIRE: 27 14:14:12 -3839.002197* 0.0021 FIRE: 28 14:14:12 -3839.002217* 0.0019 FIRE: 29 14:14:12 -3839.002236* 0.0016 FIRE: 30 14:14:12 -3839.002252* 0.0014 FIRE: 31 14:14:12 -3839.002265* 0.0015 FIRE: 32 14:14:12 -3839.002275* 0.0014 FIRE: 33 14:14:12 -3839.002280* 0.0015 FIRE: 34 14:14:12 -3839.002281* 0.0022 FIRE: 35 14:14:12 -3839.002282* 0.0021 FIRE: 36 14:14:12 -3839.002283* 0.0020 FIRE: 37 14:14:12 -3839.002285* 0.0019 FIRE: 38 14:14:12 -3839.002288* 0.0017 FIRE: 39 14:14:12 -3839.002290* 0.0015 FIRE: 40 14:14:12 -3839.002293* 0.0012 FIRE: 41 14:14:12 -3839.002296* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.347291 Iterations: 366 Function evaluations: 664 Current VFE: 1.347290915692156 Energy of Supercell: -3844.800000411253 Unrelaxed Cell Volume: 9431.847733432758 Current Relaxed Cell Volume: 9429.25158554918 Current Relaxation Volume: 2.5961478835779417 Current Cell: [[ 2.11264127e+01 0.00000000e+00 0.00000000e+00] [-5.51095093e-07 2.11264105e+01 0.00000000e+00] [ 1.03275448e-06 8.76756655e-08 2.11264122e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:30 -3839.002709* 0.0011 FIRE: 1 14:14:30 -3839.002710* 0.0010 FIRE: 2 14:14:30 -3839.002712* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.347288 Iterations: 123 Function evaluations: 293 Current VFE: 1.3472881736543059 Energy of Supercell: -3844.800000411253 Unrelaxed Cell Volume: 9431.847733432758 Current Relaxed Cell Volume: 9429.250522704784 Current Relaxation Volume: 2.5972107279740158 Current Cell: [[ 2.11264113e+01 0.00000000e+00 0.00000000e+00] [-5.49437131e-07 2.11264111e+01 0.00000000e+00] [ 1.05492630e-06 8.58814981e-08 2.11264106e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:37 -3839.002712* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.347288 Iterations: 94 Function evaluations: 247 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:43 -3839.002712* 0.0009 FIRE: 1 14:14:43 -3839.002713* 0.0009 FIRE: 2 14:14:43 -3839.002714* 0.0008 FIRE: 3 14:14:43 -3839.002716* 0.0006 FIRE: 4 14:14:43 -3839.002718* 0.0005 FIRE: 5 14:14:43 -3839.002719* 0.0004 FIRE: 6 14:14:43 -3839.002721* 0.0002 FIRE: 7 14:14:43 -3839.002721* 0.0002 FIRE: 8 14:14:43 -3839.002722* 0.0002 FIRE: 9 14:14:43 -3839.002722* 0.0002 FIRE: 10 14:14:43 -3839.002723* 0.0004 FIRE: 11 14:14:43 -3839.002723* 0.0004 FIRE: 12 14:14:43 -3839.002723* 0.0004 FIRE: 13 14:14:43 -3839.002723* 0.0004 FIRE: 14 14:14:43 -3839.002723* 0.0003 FIRE: 15 14:14:43 -3839.002723* 0.0003 FIRE: 16 14:14:44 -3839.002723* 0.0002 FIRE: 17 14:14:44 -3839.002723* 0.0002 FIRE: 18 14:14:44 -3839.002724* 0.0001 FIRE: 19 14:14:44 -3839.002724* 0.0001 FIRE: 20 14:14:44 -3839.002724* 0.0000 Optimization terminated successfully. Current function value: 1.347277 Iterations: 182 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.3472767079229016 Vacancy Formation Energy (unrelaxed): 1.375476347017866 Unrelaxed Cell Volume: 9431.847733432758 Relaxed Cell Volume: 9429.250522704784 Relaxation Volume: 2.5972107279740158 Relaxed Cell Vector: [21.12640774594462, -5.609380711418897e-07, 21.126407882965317, 1.0709294015286938e-06, 8.528977054702953e-08, 21.126406902688224] Unrelaxed Cell Vector: [21.1283505409956, 0.0, 21.1283505409956, 0.0, 0.0, 21.1283505409956] Relaxed Cell: [[ 2.11264077e+01 0.00000000e+00 0.00000000e+00] [-5.60938071e-07 2.11264079e+01 0.00000000e+00] [ 1.07092940e-06 8.52897705e-08 2.11264069e+01]] Unrelaxed Cell: [[21.12835054 0. 0. ] [ 0. 21.12835054 0. ] [ 0. 0. 21.12835054]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3754763470201397, 1.3754763470183207, 1.375476347017866] Formation Energy By Size: [1.3467392065579133, 1.3471104985442253, 1.3472767079229016] Relaxation Volume By Size: [2.6082033558009243, 2.600787839748591, 2.5972107279740158] [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: [1.37547635 1.37547635] Fitting Results: (array([1.37547635e+00, 2.38530500e-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: [1.34673921 1.3471105 ] Fitting Results: (array([ 1.34750005, -0.04869403]), 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: [2.60820336 2.60078784] Fitting Results: (array([2.59300763, 0.9725267 ]), 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: [1.37547635 1.37547635] Fitting Results: (array([1.37547635e+00, 1.34910626e-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: [1.3471105 1.34727671] Fitting Results: (array([ 1.34750502, -0.04931487]), 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: [2.60078784 2.59721073] Fitting Results: (array([2.59229711, 1.06134086]), 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: [1.37547635 1.37547635 1.37547635] Fitting Results: (array([1.37547635e+00, 2.12208113e-10]), array([3.72572019e-26]), 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: [1.34673921 1.3471105 1.34727671] Fitting Results: (array([ 1.34750224, -0.04885191]), array([1.33699863e-12]), 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: [2.60820336 2.60078784 2.59721073] Fitting Results: (array([2.59269513, 0.99511195]), array([2.73612899e-08]), 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: [1.37547635 1.37547635 1.37547635] Fitting Results: (array([ 1.37547635e+00, -3.14559172e-10, 1.82875096e-09]), 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: [1.34673921 1.3471105 1.34727671] Fitting Results: (array([ 1.34750903, -0.05200749, 0.01095506]), 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: [2.60820336 2.60078784 2.59721073] Fitting Results: (array([ 2.59172306, 1.44653317, -1.56717586]), 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: [1.37547635 1.37547635 1.37547635] Fitting Results: (array([ 1.37547635e+00, -6.58225021e-11, 3.53498693e-09]), 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: [1.34673921 1.3471105 1.34727671] Fitting Results: (array([ 1.34750786, -0.05051744, 0.02117621]), 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: [2.60820336 2.60078784 2.59721073] Fitting Results: (array([ 2.59189024, 1.23337451, -3.02936064]), 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: [1.37547635 1.37547635 1.37547635] Fitting Results: (array([1.37547635e+00, 1.58831416e-11, 9.42560396e-09]), 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: [1.34673921 1.3471105 1.34727671] Fitting Results: (array([ 1.34750711, -0.05002799, 0.05646373]), 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: [2.60820336 2.60078784 2.59721073] Fitting Results: (array([ 2.59199795, 1.16335561, -8.0774142 ]), 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: [[1.3754763470164117, 1.3754763470172413], [1.3754763470167766], [1.3754763470179114], [1.3754763470177165], [1.37547634701759]] Formation Energy Fits By Size: [[1.3475000507921584, 1.3475050175089953], [1.3475022352089316], [1.3475090303530621], [1.3475078616882121], [1.347507108758189]] Relaxation Volume Fits By Size: [[2.593007626185486, 2.592297112899051], [2.5926951346158114], [2.5917230558066966], [2.5918902390648717], [2.591997949410023]] [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" 1.3754763470172413 "source-unit" "eV" "source-std-uncert-value" 1.1465731404314302e-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" 3.5213917568326 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917568326 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917568326 "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" 4.450000000475754 "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" 3.5213917568326 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5213917568326 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5213917568326 "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" 1.3475050175089953 "source-unit" "eV" "source-std-uncert-value" 1.2147671140611443e-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" 3.5213917568326 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917568326 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917568326 "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" 4.450000000475754 "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" 3.5213917568326 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5213917568326 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5213917568326 "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" 2.592297112899051 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004733263144748016 } "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" 3.5213917568326 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917568326 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917568326 "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" ] } } ]