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_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 [3.520000994205475] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000398 0. 0. ] [ 0. 14.08000398 0. ] [ 0. 0. 14.08000398]] Unrelaxed Cell Vector: [14.0800039768219, 0.0, 14.0800039768219, 0.0, 0.0, 14.0800039768219] Unrelaxed Cell Energy: -1139.266972105237 Energy of Unrelaxed Cell With Vacancy: -1139.266972105237 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:16 -1133.217239* 0.2409 FIRE: 1 13:58:16 -1133.224338* 0.2132 FIRE: 2 13:58:16 -1133.235304* 0.1612 FIRE: 3 13:58:16 -1133.245395* 0.0919 FIRE: 4 13:58:16 -1133.250909* 0.0467 FIRE: 5 13:58:16 -1133.251428* 0.0517 FIRE: 6 13:58:16 -1133.251698* 0.0493 FIRE: 7 13:58:16 -1133.252197* 0.0447 FIRE: 8 13:58:16 -1133.252853* 0.0380 FIRE: 9 13:58:16 -1133.253570* 0.0302 FIRE: 10 13:58:16 -1133.254250* 0.0241 FIRE: 11 13:58:16 -1133.254806* 0.0174 FIRE: 12 13:58:16 -1133.255184* 0.0105 FIRE: 13 13:58:16 -1133.255390* 0.0135 FIRE: 14 13:58:16 -1133.255439* 0.0233 FIRE: 15 13:58:16 -1133.255452* 0.0230 FIRE: 16 13:58:16 -1133.255477* 0.0224 FIRE: 17 13:58:16 -1133.255513* 0.0216 FIRE: 18 13:58:16 -1133.255558* 0.0205 FIRE: 19 13:58:16 -1133.255609* 0.0191 FIRE: 20 13:58:16 -1133.255665* 0.0175 FIRE: 21 13:58:16 -1133.255723* 0.0157 FIRE: 22 13:58:16 -1133.255785* 0.0136 FIRE: 23 13:58:16 -1133.255850* 0.0110 FIRE: 24 13:58:16 -1133.255912* 0.0080 FIRE: 25 13:58:16 -1133.255968* 0.0049 FIRE: 26 13:58:16 -1133.256015* 0.0061 FIRE: 27 13:58:16 -1133.256055* 0.0072 FIRE: 28 13:58:16 -1133.256093* 0.0078 FIRE: 29 13:58:16 -1133.256137* 0.0075 FIRE: 30 13:58:16 -1133.256188* 0.0065 FIRE: 31 13:58:16 -1133.256238* 0.0057 FIRE: 32 13:58:16 -1133.256267* 0.0034 FIRE: 33 13:58:16 -1133.256254* 0.0031 FIRE: 34 13:58:16 -1133.256255* 0.0030 FIRE: 35 13:58:16 -1133.256257* 0.0028 FIRE: 36 13:58:16 -1133.256260* 0.0026 FIRE: 37 13:58:16 -1133.256263* 0.0023 FIRE: 38 13:58:16 -1133.256267* 0.0019 FIRE: 39 13:58:16 -1133.256269* 0.0015 FIRE: 40 13:58:16 -1133.256272* 0.0011 FIRE: 41 13:58:16 -1133.256274* 0.0013 FIRE: 42 13:58:16 -1133.256275* 0.0013 FIRE: 43 13:58:16 -1133.256277* 0.0013 FIRE: 44 13:58:16 -1133.256278* 0.0011 FIRE: 45 13:58:16 -1133.256279* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559735 Iterations: 366 Function evaluations: 670 Current VFE: 1.5597349313079576 Energy of Supercell: -1139.266972105237 Unrelaxed Cell Volume: 2791.311677172543 Current Relaxed Cell Volume: 2789.4517930474303 Current Relaxation Volume: 1.8598841251127851 Current Cell: [[1.40768764e+01 0.00000000e+00 0.00000000e+00] [2.14792253e-07 1.40768750e+01 0.00000000e+00] [6.04883617e-08 6.22420406e-07 1.40768768e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1133.256976* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559735 Iterations: 116 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:21 -1133.256976* 0.0010 FIRE: 1 13:58:21 -1133.256976* 0.0008 FIRE: 2 13:58:21 -1133.256977* 0.0006 FIRE: 3 13:58:21 -1133.256977* 0.0004 FIRE: 4 13:58:21 -1133.256977* 0.0003 FIRE: 5 13:58:21 -1133.256977* 0.0003 FIRE: 6 13:58:21 -1133.256977* 0.0002 FIRE: 7 13:58:21 -1133.256977* 0.0002 FIRE: 8 13:58:21 -1133.256978* 0.0002 FIRE: 9 13:58:21 -1133.256978* 0.0001 FIRE: 10 13:58:21 -1133.256978* 0.0001 FIRE: 11 13:58:21 -1133.256978* 0.0001 FIRE: 12 13:58:21 -1133.256978* 0.0001 FIRE: 13 13:58:21 -1133.256978* 0.0001 FIRE: 14 13:58:21 -1133.256978* 0.0001 FIRE: 15 13:58:21 -1133.256978* 0.0001 FIRE: 16 13:58:21 -1133.256978* 0.0001 FIRE: 17 13:58:21 -1133.256978* 0.0001 FIRE: 18 13:58:21 -1133.256978* 0.0001 FIRE: 19 13:58:21 -1133.256978* 0.0001 FIRE: 20 13:58:21 -1133.256978* 0.0001 Optimization terminated successfully. Current function value: 1.559733 Iterations: 175 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5597327967857382 Vacancy Formation Energy (unrelaxed): 1.5994710223192214 Unrelaxed Cell Volume: 2791.311677172543 Relaxed Cell Volume: 2789.4517930474303 Relaxation Volume: 1.8598841251127851 Relaxed Cell Vector: [14.076875283079529, 2.1877142452081493e-07, 14.076875379243301, 6.008218256512858e-08, 6.396669933629735e-07, 14.076875176363167] Unrelaxed Cell Vector: [14.0800039768219, 0.0, 14.0800039768219, 0.0, 0.0, 14.0800039768219] Relaxed Cell: [[1.40768753e+01 0.00000000e+00 0.00000000e+00] [2.18771425e-07 1.40768754e+01 0.00000000e+00] [6.00821826e-08 6.39666993e-07 1.40768752e+01]] Unrelaxed Cell: [[14.08000398 0. 0. ] [ 0. 14.08000398 0. ] [ 0. 0. 14.08000398]] Supercell Size: 5 Unrelaxed Cell: [[17.60000497 0. 0. ] [ 0. 17.60000497 0. ] [ 0. 0. 17.60000497]] Unrelaxed Cell Vector: [17.600004971027374, 0.0, 17.600004971027374, 0.0, 0.0, 17.600004971027374] Unrelaxed Cell Energy: -2225.1308048930655 Energy of Unrelaxed Cell With Vacancy: -2225.1308048930655 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:23 -2219.081072* 0.2409 FIRE: 1 13:58:23 -2219.088171* 0.2132 FIRE: 2 13:58:23 -2219.099137* 0.1612 FIRE: 3 13:58:23 -2219.109228* 0.0919 FIRE: 4 13:58:23 -2219.114743* 0.0467 FIRE: 5 13:58:23 -2219.115263* 0.0517 FIRE: 6 13:58:23 -2219.115532* 0.0493 FIRE: 7 13:58:23 -2219.116032* 0.0447 FIRE: 8 13:58:23 -2219.116688* 0.0380 FIRE: 9 13:58:23 -2219.117406* 0.0302 FIRE: 10 13:58:23 -2219.118086* 0.0241 FIRE: 11 13:58:23 -2219.118643* 0.0174 FIRE: 12 13:58:23 -2219.119022* 0.0105 FIRE: 13 13:58:23 -2219.119230* 0.0135 FIRE: 14 13:58:23 -2219.119282* 0.0233 FIRE: 15 13:58:23 -2219.119295* 0.0230 FIRE: 16 13:58:23 -2219.119320* 0.0224 FIRE: 17 13:58:23 -2219.119357* 0.0216 FIRE: 18 13:58:23 -2219.119403* 0.0205 FIRE: 19 13:58:23 -2219.119456* 0.0191 FIRE: 20 13:58:23 -2219.119514* 0.0175 FIRE: 21 13:58:23 -2219.119574* 0.0157 FIRE: 22 13:58:23 -2219.119640* 0.0136 FIRE: 23 13:58:23 -2219.119710* 0.0110 FIRE: 24 13:58:23 -2219.119779* 0.0081 FIRE: 25 13:58:23 -2219.119844* 0.0050 FIRE: 26 13:58:23 -2219.119904* 0.0062 FIRE: 27 13:58:23 -2219.119959* 0.0072 FIRE: 28 13:58:23 -2219.120017* 0.0078 FIRE: 29 13:58:23 -2219.120083* 0.0077 FIRE: 30 13:58:23 -2219.120160* 0.0065 FIRE: 31 13:58:23 -2219.120239* 0.0055 FIRE: 32 13:58:23 -2219.120302* 0.0031 FIRE: 33 13:58:23 -2219.120324* 0.0025 FIRE: 34 13:58:23 -2219.120326* 0.0024 FIRE: 35 13:58:23 -2219.120328* 0.0022 FIRE: 36 13:58:23 -2219.120331* 0.0019 FIRE: 37 13:58:23 -2219.120335* 0.0016 FIRE: 38 13:58:23 -2219.120339* 0.0012 FIRE: 39 13:58:23 -2219.120342* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559844 Iterations: 438 Function evaluations: 785 Current VFE: 1.5598438927436291 Energy of Supercell: -2225.1308048930655 Unrelaxed Cell Volume: 5451.780619477627 Current Relaxed Cell Volume: 5449.920070099559 Current Relaxation Volume: 1.8605493780678444 Current Cell: [[ 1.75980018e+01 0.00000000e+00 0.00000000e+00] [-4.92645841e-07 1.75980024e+01 0.00000000e+00] [ 5.52552846e-07 6.61254295e-08 1.75980036e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:29 -2219.120699* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559844 Iterations: 117 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:32 -2219.120699* 0.0009 FIRE: 1 13:58:32 -2219.120701* 0.0009 FIRE: 2 13:58:32 -2219.120704* 0.0008 FIRE: 3 13:58:32 -2219.120707* 0.0007 FIRE: 4 13:58:32 -2219.120711* 0.0006 FIRE: 5 13:58:32 -2219.120714* 0.0005 FIRE: 6 13:58:32 -2219.120717* 0.0004 FIRE: 7 13:58:32 -2219.120719* 0.0004 FIRE: 8 13:58:32 -2219.120720* 0.0003 FIRE: 9 13:58:32 -2219.120720* 0.0006 FIRE: 10 13:58:32 -2219.120720* 0.0006 FIRE: 11 13:58:32 -2219.120720* 0.0005 FIRE: 12 13:58:32 -2219.120721* 0.0005 FIRE: 13 13:58:32 -2219.120721* 0.0004 FIRE: 14 13:58:32 -2219.120721* 0.0003 FIRE: 15 13:58:32 -2219.120721* 0.0003 FIRE: 16 13:58:32 -2219.120721* 0.0003 FIRE: 17 13:58:32 -2219.120721* 0.0003 FIRE: 18 13:58:32 -2219.120722* 0.0002 FIRE: 19 13:58:32 -2219.120722* 0.0001 FIRE: 20 13:58:32 -2219.120722* 0.0001 Optimization terminated successfully. Current function value: 1.559822 Iterations: 154 Function evaluations: 389 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5598216069574846 Vacancy Formation Energy (unrelaxed): 1.599471022318994 Unrelaxed Cell Volume: 5451.780619477627 Relaxed Cell Volume: 5449.920070099559 Relaxation Volume: 1.8605493780678444 Relaxed Cell Vector: [17.59800266434628, -5.079808979782291e-07, 17.598002885471118, 5.413417406908217e-07, 6.761554951162726e-08, 17.59800293959522] Unrelaxed Cell Vector: [17.600004971027374, 0.0, 17.600004971027374, 0.0, 0.0, 17.600004971027374] Relaxed Cell: [[ 1.75980027e+01 0.00000000e+00 0.00000000e+00] [-5.07980898e-07 1.75980029e+01 0.00000000e+00] [ 5.41341741e-07 6.76155495e-08 1.75980029e+01]] Unrelaxed Cell: [[17.60000497 0. 0. ] [ 0. 17.60000497 0. ] [ 0. 0. 17.60000497]] Supercell Size: 6 Unrelaxed Cell: [[21.12000597 0. 0. ] [ 0. 21.12000597 0. ] [ 0. 0. 21.12000597]] Unrelaxed Cell Vector: [21.12000596523285, 0.0, 21.12000596523285, 0.0, 0.0, 21.12000596523285] Unrelaxed Cell Energy: -3845.0260308550564 Energy of Unrelaxed Cell With Vacancy: -3845.0260308550564 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:35 -3838.976298* 0.2409 FIRE: 1 13:58:35 -3838.983397* 0.2132 FIRE: 2 13:58:35 -3838.994363* 0.1612 FIRE: 3 13:58:35 -3839.004454* 0.0919 FIRE: 4 13:58:35 -3839.009969* 0.0467 FIRE: 5 13:58:35 -3839.010489* 0.0517 FIRE: 6 13:58:35 -3839.010758* 0.0493 FIRE: 7 13:58:35 -3839.011258* 0.0447 FIRE: 8 13:58:35 -3839.011914* 0.0380 FIRE: 9 13:58:35 -3839.012632* 0.0302 FIRE: 10 13:58:35 -3839.013312* 0.0241 FIRE: 11 13:58:35 -3839.013869* 0.0174 FIRE: 12 13:58:35 -3839.014248* 0.0105 FIRE: 13 13:58:35 -3839.014456* 0.0135 FIRE: 14 13:58:35 -3839.014508* 0.0233 FIRE: 15 13:58:35 -3839.014521* 0.0230 FIRE: 16 13:58:35 -3839.014547* 0.0224 FIRE: 17 13:58:35 -3839.014583* 0.0216 FIRE: 18 13:58:35 -3839.014629* 0.0205 FIRE: 19 13:58:35 -3839.014683* 0.0191 FIRE: 20 13:58:35 -3839.014741* 0.0175 FIRE: 21 13:58:35 -3839.014801* 0.0157 FIRE: 22 13:58:35 -3839.014867* 0.0136 FIRE: 23 13:58:35 -3839.014937* 0.0110 FIRE: 24 13:58:35 -3839.015006* 0.0081 FIRE: 25 13:58:35 -3839.015072* 0.0050 FIRE: 26 13:58:35 -3839.015132* 0.0062 FIRE: 27 13:58:35 -3839.015189* 0.0072 FIRE: 28 13:58:35 -3839.015248* 0.0079 FIRE: 29 13:58:35 -3839.015317* 0.0077 FIRE: 30 13:58:35 -3839.015398* 0.0065 FIRE: 31 13:58:35 -3839.015485* 0.0055 FIRE: 32 13:58:35 -3839.015559* 0.0032 FIRE: 33 13:58:35 -3839.015597* 0.0024 FIRE: 34 13:58:35 -3839.015601* 0.0048 FIRE: 35 13:58:35 -3839.015605* 0.0046 FIRE: 36 13:58:35 -3839.015611* 0.0042 FIRE: 37 13:58:35 -3839.015620* 0.0036 FIRE: 38 13:58:35 -3839.015629* 0.0029 FIRE: 39 13:58:35 -3839.015638* 0.0022 FIRE: 40 13:58:35 -3839.015645* 0.0014 FIRE: 41 13:58:35 -3839.015651* 0.0012 FIRE: 42 13:58:35 -3839.015655* 0.0018 FIRE: 43 13:58:35 -3839.015659* 0.0023 FIRE: 44 13:58:35 -3839.015663* 0.0024 FIRE: 45 13:58:35 -3839.015668* 0.0022 FIRE: 46 13:58:35 -3839.015674* 0.0015 FIRE: 47 13:58:35 -3839.015679* 0.0010 FIRE: 48 13:58:35 -3839.015680* 0.0011 FIRE: 49 13:58:35 -3839.015681* 0.0011 FIRE: 50 13:58:35 -3839.015681* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559882 Iterations: 383 Function evaluations: 687 Current VFE: 1.5598822435226793 Energy of Supercell: -3845.0260308550564 Unrelaxed Cell Volume: 9420.676910457347 Current Relaxed Cell Volume: 9418.820066598922 Current Relaxation Volume: 1.8568438584243268 Current Cell: [[ 2.11186179e+01 0.00000000e+00 0.00000000e+00] [-4.22021069e-07 2.11186185e+01 0.00000000e+00] [ 1.16385959e-06 -5.92674394e-07 2.11186184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:43 -3839.015887* 0.0013 FIRE: 1 13:58:43 -3839.015888* 0.0012 FIRE: 2 13:58:43 -3839.015889* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559881 Iterations: 126 Function evaluations: 306 Current VFE: 1.5598805222452938 Energy of Supercell: -3845.0260308550564 Unrelaxed Cell Volume: 9420.676910457347 Current Relaxed Cell Volume: 9418.819504784455 Current Relaxation Volume: 1.8574056728921278 Current Cell: [[ 2.11186176e+01 0.00000000e+00 0.00000000e+00] [-4.29414711e-07 2.11186179e+01 0.00000000e+00] [ 1.16928046e-06 -6.02573565e-07 2.11186180e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:46 -3839.015889* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559881 Iterations: 122 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:49 -3839.015889* 0.0009 FIRE: 1 13:58:49 -3839.015889* 0.0008 FIRE: 2 13:58:49 -3839.015890* 0.0007 FIRE: 3 13:58:49 -3839.015891* 0.0005 FIRE: 4 13:58:49 -3839.015891* 0.0004 FIRE: 5 13:58:49 -3839.015892* 0.0004 FIRE: 6 13:58:49 -3839.015893* 0.0003 FIRE: 7 13:58:49 -3839.015894* 0.0002 FIRE: 8 13:58:49 -3839.015894* 0.0001 FIRE: 9 13:58:49 -3839.015894* 0.0002 FIRE: 10 13:58:49 -3839.015895* 0.0003 FIRE: 11 13:58:49 -3839.015895* 0.0002 FIRE: 12 13:58:49 -3839.015895* 0.0002 FIRE: 13 13:58:49 -3839.015895* 0.0002 FIRE: 14 13:58:49 -3839.015895* 0.0002 FIRE: 15 13:58:49 -3839.015895* 0.0001 FIRE: 16 13:58:49 -3839.015895* 0.0001 FIRE: 17 13:58:49 -3839.015895* 0.0001 FIRE: 18 13:58:49 -3839.015895* 0.0001 FIRE: 19 13:58:49 -3839.015895* 0.0001 FIRE: 20 13:58:49 -3839.015895* 0.0000 Optimization terminated successfully. Current function value: 1.559874 Iterations: 179 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.559874069858779 Vacancy Formation Energy (unrelaxed): 1.599471022320813 Unrelaxed Cell Volume: 9420.676910457347 Relaxed Cell Volume: 9418.819504784455 Relaxation Volume: 1.8574056728921278 Relaxed Cell Vector: [21.118616537357667, -4.396662694625483e-07, 21.11861672162062, 1.1837302142813919e-06, -5.947614695340986e-07, 21.118615041855957] Unrelaxed Cell Vector: [21.12000596523285, 0.0, 21.12000596523285, 0.0, 0.0, 21.12000596523285] Relaxed Cell: [[ 2.11186165e+01 0.00000000e+00 0.00000000e+00] [-4.39666269e-07 2.11186167e+01 0.00000000e+00] [ 1.18373021e-06 -5.94761470e-07 2.11186150e+01]] Unrelaxed Cell: [[21.12000597 0. 0. ] [ 0. 21.12000597 0. ] [ 0. 0. 21.12000597]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5994710223192214, 1.599471022318994, 1.599471022320813] Formation Energy By Size: [1.5597327967857382, 1.5598216069574846, 1.559874069858779] Relaxation Volume By Size: [1.8598841251127851, 1.8605493780678444, 1.8574056728921278] [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: [1.59947102 1.59947102] Fitting Results: (array([1.59947102e+00, 2.97751242e-11]), 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: [1.5597328 1.55982161] Fitting Results: (array([ 1.55991478, -0.01164724]), 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: [1.85988413 1.86054938] Fitting Results: (array([ 1.86124735, -0.08724629]), 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: [1.59947102 1.59947102] Fitting Results: (array([ 1.59947102e+00, -5.39735674e-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: [1.55982161 1.55987407] Fitting Results: (array([ 1.55994613, -0.01556592]), 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: [1.86054938 1.85740567] Fitting Results: (array([1.8530874 , 0.93274769]), 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: [1.59947102 1.59947102 1.59947102] Fitting Results: (array([ 1.59947102e+00, -1.15022468e-10]), array([1.12502023e-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: [1.5597328 1.55982161 1.55987407] Fitting Results: (array([ 1.55992857, -0.01264375]), array([5.3266206e-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: [1.85988413 1.86054938 1.85740567] Fitting Results: (array([1.85765851, 0.17213607]), array([3.6088377e-06]), 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: [1.59947102 1.59947102 1.59947102] Fitting Results: (array([ 1.59947102e+00, -3.00965770e-09, 1.00491567e-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: [1.5597328 1.55982161 1.55987407] Fitting Results: (array([ 1.55997146, -0.03256147, 0.06914732]), 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: [1.85988413 1.86054938 1.85740567] Fitting Results: (array([ 1.84649459, 5.35652237, -17.99836792]), 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: [1.59947102 1.59947102 1.59947102] Fitting Results: (array([ 1.59947102e+00, -1.64282659e-09, 1.94250820e-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: [1.5597328 1.55982161 1.55987407] Fitting Results: (array([ 1.55996409, -0.02315643, 0.13366219]), 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: [1.85988413 1.86054938 1.85740567] Fitting Results: (array([ 1.84841462, 2.90848321, -34.79095656]), 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: [1.59947102 1.59947102 1.59947102] Fitting Results: (array([ 1.59947102e+00, -1.19384640e-09, 5.17945705e-08]), 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: [1.5597328 1.55982161 1.55987407] Fitting Results: (array([ 1.55995933, -0.02006704, 0.35639365]), 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: [1.85988413 1.86054938 1.85740567] Fitting Results: (array([ 1.84965163, 2.10434498, -92.76576817]), 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: [[1.599471022318755, 1.599471022323312], [1.5994710223207593], [1.5994710223269935], [1.5994710223259216], [1.5994710223252298]] Formation Energy Fits By Size: [[1.5599147848425947, 1.5599461342836345], [1.559928572672078], [1.5599714629710961], [1.5599640864704805], [1.5599593340482811]] Relaxation Volume Fits By Size: [[1.8612473483813479, 1.8530873965518584], [1.8576585116849114], [1.8464945877889576], [1.848414618503991], [1.8496516273604922]] [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" 1.599471022323312 "source-unit" "eV" "source-std-uncert-value" 6.452386514866844e-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" 3.520000994205475 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000994205475 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000994205475 "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" 4.450261609785958 "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" 3.520000994205475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000994205475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000994205475 "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" 1.5599461342836345 "source-unit" "eV" "source-std-uncert-value" 2.6137629966513275e-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" 3.520000994205475 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000994205475 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000994205475 "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" 4.450261609785958 "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" 3.520000994205475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520000994205475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520000994205475 "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" 1.8530873965518584 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006995471253659297 } "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" 3.520000994205475 "source-unit" "angstrom" } "host-b" { "source-value" 3.520000994205475 "source-unit" "angstrom" } "host-c" { "source-value" 3.520000994205475 "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" ] } } ]