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 SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 [3.521521747112274] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08608699 0. 0. ] [ 0. 14.08608699 0. ] [ 0. 0. 14.08608699]] Unrelaxed Cell Vector: [14.086086988449097, 0.0, 14.086086988449097, 0.0, 0.0, 14.086086988449097] Unrelaxed Cell Energy: -1479.8608090984649 Energy of Unrelaxed Cell With Vacancy: -1479.8608090984649 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:53:34 -1472.551609* 0.2302 FIRE: 1 14:53:34 -1472.559252* 0.2115 FIRE: 2 14:53:34 -1472.572304* 0.1755 FIRE: 3 14:53:34 -1472.587030* 0.1255 FIRE: 4 14:53:34 -1472.599429* 0.0660 FIRE: 5 14:53:34 -1472.606665* 0.0377 FIRE: 6 14:53:35 -1472.608383* 0.0495 FIRE: 7 14:53:35 -1472.608587* 0.0479 FIRE: 8 14:53:35 -1472.608976* 0.0449 FIRE: 9 14:53:35 -1472.609513* 0.0404 FIRE: 10 14:53:35 -1472.610152* 0.0348 FIRE: 11 14:53:35 -1472.610835* 0.0280 FIRE: 12 14:53:35 -1472.611506* 0.0204 FIRE: 13 14:53:35 -1472.612111* 0.0134 FIRE: 14 14:53:35 -1472.612658* 0.0108 FIRE: 15 14:53:35 -1472.613081* 0.0077 FIRE: 16 14:53:35 -1472.613339* 0.0160 FIRE: 17 14:53:35 -1472.613449* 0.0232 FIRE: 18 14:53:36 -1472.613463* 0.0229 FIRE: 19 14:53:36 -1472.613489* 0.0222 FIRE: 20 14:53:36 -1472.613527* 0.0213 FIRE: 21 14:53:36 -1472.613574* 0.0201 FIRE: 22 14:53:36 -1472.613628* 0.0186 FIRE: 23 14:53:36 -1472.613687* 0.0168 FIRE: 24 14:53:36 -1472.613747* 0.0149 FIRE: 25 14:53:36 -1472.613812* 0.0125 FIRE: 26 14:53:36 -1472.613877* 0.0097 FIRE: 27 14:53:36 -1472.613938* 0.0065 FIRE: 28 14:53:36 -1472.613988* 0.0030 FIRE: 29 14:53:36 -1472.614022* 0.0039 FIRE: 30 14:53:37 -1472.614041* 0.0044 FIRE: 31 14:53:37 -1472.614050* 0.0066 FIRE: 32 14:53:37 -1472.614052* 0.0065 FIRE: 33 14:53:37 -1472.614055* 0.0063 FIRE: 34 14:53:37 -1472.614060* 0.0060 FIRE: 35 14:53:37 -1472.614067* 0.0055 FIRE: 36 14:53:37 -1472.614074* 0.0050 FIRE: 37 14:53:37 -1472.614082* 0.0044 FIRE: 38 14:53:37 -1472.614090* 0.0037 FIRE: 39 14:53:37 -1472.614099* 0.0029 FIRE: 40 14:53:37 -1472.614107* 0.0020 FIRE: 41 14:53:37 -1472.614114* 0.0013 FIRE: 42 14:53:38 -1472.614120* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.459050 Iterations: 632 Function evaluations: 1061 Current VFE: 1.4590500919857732 Energy of Supercell: -1479.8608090984649 Unrelaxed Cell Volume: 2794.9310479184937 Current Relaxed Cell Volume: 2789.428320970951 Current Relaxation Volume: 5.502726947542669 Current Cell: [[ 1.40768367e+01 0.00000000e+00 0.00000000e+00] [-2.16449294e-08 1.40768366e+01 0.00000000e+00] [ 1.87331038e-07 -1.94882171e-07 1.40768364e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:55:04 -1472.621053* 0.0045 FIRE: 1 14:55:04 -1472.621056* 0.0040 FIRE: 2 14:55:04 -1472.621062* 0.0033 FIRE: 3 14:55:04 -1472.621068* 0.0022 FIRE: 4 14:55:04 -1472.621074* 0.0011 FIRE: 5 14:55:05 -1472.621078* 0.0011 FIRE: 6 14:55:05 -1472.621081* 0.0010 FIRE: 7 14:55:05 -1472.621083* 0.0015 FIRE: 8 14:55:05 -1472.621084* 0.0016 FIRE: 9 14:55:05 -1472.621084* 0.0015 FIRE: 10 14:55:05 -1472.621084* 0.0014 FIRE: 11 14:55:05 -1472.621084* 0.0013 FIRE: 12 14:55:05 -1472.621085* 0.0011 FIRE: 13 14:55:05 -1472.621085* 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.459018 Iterations: 163 Function evaluations: 359 Current VFE: 1.4590178551477493 Energy of Supercell: -1479.8608090984649 Unrelaxed Cell Volume: 2794.9310479184937 Current Relaxed Cell Volume: 2789.413932324217 Current Relaxation Volume: 5.5171155942766745 Current Cell: [[ 1.40768123e+01 0.00000000e+00 0.00000000e+00] [-2.19900474e-08 1.40768123e+01 0.00000000e+00] [ 1.85326675e-07 -1.99080794e-07 1.40768125e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:55:32 -1472.621085* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.459018 Iterations: 108 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:55:52 -1472.621085* 0.0009 FIRE: 1 14:55:52 -1472.621085* 0.0008 FIRE: 2 14:55:52 -1472.621085* 0.0006 FIRE: 3 14:55:52 -1472.621085* 0.0004 FIRE: 4 14:55:52 -1472.621085* 0.0001 FIRE: 5 14:55:52 -1472.621086* 0.0001 FIRE: 6 14:55:52 -1472.621086* 0.0001 FIRE: 7 14:55:52 -1472.621086* 0.0001 FIRE: 8 14:55:53 -1472.621086* 0.0001 FIRE: 9 14:55:53 -1472.621086* 0.0001 FIRE: 10 14:55:53 -1472.621086* 0.0001 FIRE: 11 14:55:53 -1472.621086* 0.0000 FIRE: 12 14:55:53 -1472.621086* 0.0000 FIRE: 13 14:55:53 -1472.621086* 0.0000 FIRE: 14 14:55:53 -1472.621086* 0.0000 FIRE: 15 14:55:53 -1472.621086* 0.0000 FIRE: 16 14:55:53 -1472.621086* 0.0000 FIRE: 17 14:55:53 -1472.621086* 0.0000 FIRE: 18 14:55:53 -1472.621086* 0.0000 FIRE: 19 14:55:53 -1472.621086* 0.0000 FIRE: 20 14:55:53 -1472.621086* 0.0000 Optimization terminated successfully. Current function value: 1.459017 Iterations: 170 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4590172613798131 Vacancy Formation Energy (unrelaxed): 1.5284942896360008 Unrelaxed Cell Volume: 2794.9310479184937 Relaxed Cell Volume: 2789.413932324217 Relaxation Volume: 5.5171155942766745 Relaxed Cell Vector: [14.076815484454453, -2.2589797387455645e-08, 14.076815432115577, 1.89869934069094e-07, -1.9741477777155933e-07, 14.076815601262624] Unrelaxed Cell Vector: [14.086086988449097, 0.0, 14.086086988449097, 0.0, 0.0, 14.086086988449097] Relaxed Cell: [[ 1.40768155e+01 0.00000000e+00 0.00000000e+00] [-2.25897974e-08 1.40768154e+01 0.00000000e+00] [ 1.89869934e-07 -1.97414778e-07 1.40768156e+01]] Unrelaxed Cell: [[14.08608699 0. 0. ] [ 0. 14.08608699 0. ] [ 0. 0. 14.08608699]] Supercell Size: 5 Unrelaxed Cell: [[17.60760874 0. 0. ] [ 0. 17.60760874 0. ] [ 0. 0. 17.60760874]] Unrelaxed Cell Vector: [17.60760873556137, 0.0, 17.60760873556137, 0.0, 0.0, 17.60760873556137] Unrelaxed Cell Energy: -2890.353142770438 Energy of Unrelaxed Cell With Vacancy: -2890.353142770438 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:56:25 -2883.043942* 0.2302 FIRE: 1 14:56:25 -2883.051587* 0.2115 FIRE: 2 14:56:26 -2883.064642* 0.1755 FIRE: 3 14:56:26 -2883.079368* 0.1254 FIRE: 4 14:56:26 -2883.091770* 0.0660 FIRE: 5 14:56:26 -2883.099023* 0.0377 FIRE: 6 14:56:26 -2883.100809* 0.0495 FIRE: 7 14:56:26 -2883.101020* 0.0479 FIRE: 8 14:56:26 -2883.101423* 0.0449 FIRE: 9 14:56:27 -2883.101983* 0.0404 FIRE: 10 14:56:27 -2883.102651* 0.0347 FIRE: 11 14:56:27 -2883.103372* 0.0279 FIRE: 12 14:56:27 -2883.104089* 0.0203 FIRE: 13 14:56:27 -2883.104752* 0.0137 FIRE: 14 14:56:27 -2883.105374* 0.0111 FIRE: 15 14:56:27 -2883.105898* 0.0084 FIRE: 16 14:56:28 -2883.106289* 0.0160 FIRE: 17 14:56:28 -2883.106568* 0.0234 FIRE: 18 14:56:28 -2883.106800* 0.0277 FIRE: 19 14:56:28 -2883.107061* 0.0278 FIRE: 20 14:56:28 -2883.107371* 0.0233 FIRE: 21 14:56:28 -2883.107653* 0.0139 FIRE: 22 14:56:28 -2883.107748* 0.0059 FIRE: 23 14:56:29 -2883.107761* 0.0058 FIRE: 24 14:56:29 -2883.107786* 0.0054 FIRE: 25 14:56:29 -2883.107819* 0.0050 FIRE: 26 14:56:29 -2883.107857* 0.0044 FIRE: 27 14:56:29 -2883.107896* 0.0037 FIRE: 28 14:56:29 -2883.107933* 0.0030 FIRE: 29 14:56:29 -2883.107964* 0.0022 FIRE: 30 14:56:30 -2883.107990* 0.0022 FIRE: 31 14:56:30 -2883.108007* 0.0024 FIRE: 32 14:56:30 -2883.108014* 0.0022 FIRE: 33 14:56:30 -2883.108014* 0.0020 FIRE: 34 14:56:30 -2883.108015* 0.0019 FIRE: 35 14:56:30 -2883.108016* 0.0019 FIRE: 36 14:56:30 -2883.108019* 0.0018 FIRE: 37 14:56:31 -2883.108021* 0.0016 FIRE: 38 14:56:31 -2883.108024* 0.0015 FIRE: 39 14:56:31 -2883.108028* 0.0015 FIRE: 40 14:56:31 -2883.108031* 0.0013 FIRE: 41 14:56:31 -2883.108034* 0.0012 FIRE: 42 14:56:31 -2883.108037* 0.0010 FIRE: 43 14:56:31 -2883.108039* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.460840 Iterations: 350 Function evaluations: 639 Current VFE: 1.460840107090462 Energy of Supercell: -2890.353142770438 Unrelaxed Cell Volume: 5458.849702965802 Current Relaxed Cell Volume: 5453.350500127431 Current Relaxation Volume: 5.499202838371275 Current Cell: [[1.76016954e+01 0.00000000e+00 0.00000000e+00] [3.29029683e-05 1.76016935e+01 0.00000000e+00] [4.73407389e-05 1.90030315e-05 1.76016937e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:58:03 -2883.111596* 0.0013 FIRE: 1 14:58:03 -2883.111597* 0.0012 FIRE: 2 14:58:03 -2883.111598* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.460839 Iterations: 269 Function evaluations: 511 Current VFE: 1.4608387624475654 Energy of Supercell: -2890.353142770438 Unrelaxed Cell Volume: 5458.849702965802 Current Relaxed Cell Volume: 5453.349741907613 Current Relaxation Volume: 5.499961058189001 Current Cell: [[ 1.76016934e+01 0.00000000e+00 0.00000000e+00] [-5.28174491e-08 1.76016936e+01 0.00000000e+00] [ 1.14126784e-07 -1.15231926e-07 1.76016930e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:59:17 -2883.111598* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.460839 Iterations: 122 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:59:58 -2883.111598* 0.0009 FIRE: 1 14:59:58 -2883.111598* 0.0008 FIRE: 2 14:59:58 -2883.111599* 0.0006 FIRE: 3 14:59:58 -2883.111599* 0.0004 FIRE: 4 14:59:58 -2883.111600* 0.0002 FIRE: 5 14:59:58 -2883.111600* 0.0002 FIRE: 6 14:59:58 -2883.111601* 0.0004 FIRE: 7 14:59:59 -2883.111601* 0.0005 FIRE: 8 14:59:59 -2883.111601* 0.0005 FIRE: 9 14:59:59 -2883.111601* 0.0003 FIRE: 10 14:59:59 -2883.111602* 0.0003 FIRE: 11 14:59:59 -2883.111602* 0.0003 FIRE: 12 14:59:59 -2883.111602* 0.0003 FIRE: 13 14:59:59 -2883.111602* 0.0002 FIRE: 14 15:00:00 -2883.111602* 0.0002 FIRE: 15 15:00:00 -2883.111602* 0.0002 FIRE: 16 15:00:00 -2883.111602* 0.0001 FIRE: 17 15:00:00 -2883.111602* 0.0001 FIRE: 18 15:00:00 -2883.111602* 0.0000 FIRE: 19 15:00:00 -2883.111602* 0.0001 FIRE: 20 15:00:00 -2883.111602* 0.0001 Optimization terminated successfully. Current function value: 1.460835 Iterations: 157 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4608347704261178 Vacancy Formation Energy (unrelaxed): 1.5284942896369103 Unrelaxed Cell Volume: 5458.849702965802 Relaxed Cell Volume: 5453.349741907613 Relaxation Volume: 5.499961058189001 Relaxed Cell Vector: [17.601692602881016, -5.291658141162581e-08, 17.60169213064069, 1.1712066312788697e-07, -1.1531945445701833e-07, 17.60169224130734] Unrelaxed Cell Vector: [17.60760873556137, 0.0, 17.60760873556137, 0.0, 0.0, 17.60760873556137] Relaxed Cell: [[ 1.76016926e+01 0.00000000e+00 0.00000000e+00] [-5.29165814e-08 1.76016921e+01 0.00000000e+00] [ 1.17120663e-07 -1.15319454e-07 1.76016922e+01]] Unrelaxed Cell: [[17.60760874 0. 0. ] [ 0. 17.60760874 0. ] [ 0. 0. 17.60760874]] Supercell Size: 6 Unrelaxed Cell: [[21.12913048 0. 0. ] [ 0. 21.12913048 0. ] [ 0. 0. 21.12913048]] Unrelaxed Cell Vector: [21.129130482673645, 0.0, 21.129130482673645, 0.0, 0.0, 21.129130482673645] Unrelaxed Cell Energy: -4994.530230707316 Energy of Unrelaxed Cell With Vacancy: -4994.530230707316 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:00:59 -4987.221030* 0.2302 FIRE: 1 15:00:59 -4987.228675* 0.2115 FIRE: 2 15:00:59 -4987.241730* 0.1755 FIRE: 3 15:00:59 -4987.256456* 0.1254 FIRE: 4 15:01:00 -4987.268858* 0.0660 FIRE: 5 15:01:00 -4987.276112* 0.0377 FIRE: 6 15:01:00 -4987.277899* 0.0495 FIRE: 7 15:01:00 -4987.278110* 0.0479 FIRE: 8 15:01:01 -4987.278515* 0.0449 FIRE: 9 15:01:01 -4987.279076* 0.0404 FIRE: 10 15:01:01 -4987.279747* 0.0347 FIRE: 11 15:01:01 -4987.280471* 0.0280 FIRE: 12 15:01:02 -4987.281193* 0.0203 FIRE: 13 15:01:02 -4987.281863* 0.0137 FIRE: 14 15:01:02 -4987.282496* 0.0111 FIRE: 15 15:01:02 -4987.283037* 0.0085 FIRE: 16 15:01:03 -4987.283456* 0.0160 FIRE: 17 15:01:03 -4987.283774* 0.0234 FIRE: 18 15:01:03 -4987.284064* 0.0278 FIRE: 19 15:01:03 -4987.284403* 0.0280 FIRE: 20 15:01:04 -4987.284816* 0.0236 FIRE: 21 15:01:04 -4987.285226* 0.0143 FIRE: 22 15:01:04 -4987.285468* 0.0051 FIRE: 23 15:01:04 -4987.285411* 0.0120 FIRE: 24 15:01:05 -4987.285433* 0.0114 FIRE: 25 15:01:05 -4987.285475* 0.0104 FIRE: 26 15:01:05 -4987.285530* 0.0089 FIRE: 27 15:01:05 -4987.285590* 0.0070 FIRE: 28 15:01:06 -4987.285649* 0.0049 FIRE: 29 15:01:06 -4987.285700* 0.0026 FIRE: 30 15:01:06 -4987.285740* 0.0028 FIRE: 31 15:01:06 -4987.285771* 0.0035 FIRE: 32 15:01:07 -4987.285794* 0.0038 FIRE: 33 15:01:07 -4987.285811* 0.0038 FIRE: 34 15:01:07 -4987.285822* 0.0036 FIRE: 35 15:01:07 -4987.285825* 0.0025 FIRE: 36 15:01:08 -4987.285826* 0.0024 FIRE: 37 15:01:08 -4987.285828* 0.0023 FIRE: 38 15:01:08 -4987.285830* 0.0020 FIRE: 39 15:01:08 -4987.285833* 0.0018 FIRE: 40 15:01:09 -4987.285837* 0.0014 FIRE: 41 15:01:09 -4987.285840* 0.0011 FIRE: 42 15:01:09 -4987.285842* 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.461627 Iterations: 360 Function evaluations: 662 Current VFE: 1.4616270765473018 Energy of Supercell: -4994.530230707316 Unrelaxed Cell Volume: 9432.892286724897 Current Relaxed Cell Volume: 9427.402198006026 Current Relaxation Volume: 5.490088718870538 Current Cell: [[2.11250299e+01 0.00000000e+00 0.00000000e+00] [1.39548944e-05 2.11250317e+01 0.00000000e+00] [4.83811840e-05 2.19793973e-05 2.11250300e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:03:52 -4987.287897* 0.0019 FIRE: 1 15:03:53 -4987.287898* 0.0017 FIRE: 2 15:03:53 -4987.287900* 0.0014 FIRE: 3 15:03:53 -4987.287902* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.461622 Iterations: 354 Function evaluations: 634 Current VFE: 1.4616220254547443 Energy of Supercell: -4994.530230707316 Unrelaxed Cell Volume: 9432.892286724897 Current Relaxed Cell Volume: 9427.400085923806 Current Relaxation Volume: 5.492200801090803 Current Cell: [[ 2.11250291e+01 0.00000000e+00 0.00000000e+00] [ 3.20987725e-07 2.11250289e+01 0.00000000e+00] [-7.12881689e-07 -4.73971589e-07 2.11250289e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:06:30 -4987.287902* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.461622 Iterations: 119 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:07:40 -4987.287902* 0.0009 FIRE: 1 15:07:41 -4987.287903* 0.0008 FIRE: 2 15:07:41 -4987.287904* 0.0007 FIRE: 3 15:07:41 -4987.287905* 0.0005 FIRE: 4 15:07:41 -4987.287906* 0.0003 FIRE: 5 15:07:42 -4987.287906* 0.0002 FIRE: 6 15:07:42 -4987.287907* 0.0002 FIRE: 7 15:07:42 -4987.287907* 0.0002 FIRE: 8 15:07:42 -4987.287907* 0.0003 FIRE: 9 15:07:43 -4987.287907* 0.0002 FIRE: 10 15:07:43 -4987.287907* 0.0002 FIRE: 11 15:07:43 -4987.287907* 0.0002 FIRE: 12 15:07:43 -4987.287908* 0.0002 FIRE: 13 15:07:43 -4987.287908* 0.0002 FIRE: 14 15:07:44 -4987.287908* 0.0001 FIRE: 15 15:07:44 -4987.287908* 0.0001 FIRE: 16 15:07:44 -4987.287908* 0.0001 FIRE: 17 15:07:44 -4987.287908* 0.0001 FIRE: 18 15:07:45 -4987.287908* 0.0001 FIRE: 19 15:07:45 -4987.287908* 0.0001 FIRE: 20 15:07:45 -4987.287908* 0.0001 Optimization terminated successfully. Current function value: 1.461617 Iterations: 169 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4616168123284297 Vacancy Formation Energy (unrelaxed): 1.5284942896350913 Unrelaxed Cell Volume: 9432.892286724897 Relaxed Cell Volume: 9427.400085923806 Relaxation Volume: 5.492200801090803 Relaxed Cell Vector: [21.125026899542924, 3.2759202828851555e-07, 21.125026805717567, -6.885377704800236e-07, -4.857834930243004e-07, 21.12502630619317] Unrelaxed Cell Vector: [21.129130482673645, 0.0, 21.129130482673645, 0.0, 0.0, 21.129130482673645] Relaxed Cell: [[ 2.11250269e+01 0.00000000e+00 0.00000000e+00] [ 3.27592028e-07 2.11250268e+01 0.00000000e+00] [-6.88537770e-07 -4.85783493e-07 2.11250263e+01]] Unrelaxed Cell: [[21.12913048 0. 0. ] [ 0. 21.12913048 0. ] [ 0. 0. 21.12913048]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5284942896360008, 1.5284942896369103, 1.5284942896350913] Formation Energy By Size: [1.4590172613798131, 1.4608347704261178, 1.4616168123284297] Relaxation Volume By Size: [5.5171155942766745, 5.499961058189001, 5.492200801090803] [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: [1.52849429 1.52849429] Fitting Results: (array([ 1.52849429e+00, -1.19265259e-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: [1.45901726 1.46083477] Fitting Results: (array([ 1.46274167, -0.23836184]), 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: [5.51711559 5.49996106] Fitting Results: (array([5.48196286, 2.24977522]), 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: [1.52849429 1.52849429] Fitting Results: (array([1.52849429e+00, 5.39735675e-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: [1.46083477 1.46161681] Fitting Results: (array([ 1.46269105, -0.23203441]), 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: [5.49996106 5.4922008 ] Fitting Results: (array([5.48154111, 2.30249386]), 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: [1.52849429 1.52849429 1.52849429] Fitting Results: (array([1.52849429e+00, 4.83363946e-11]), array([1.50607873e-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: [1.45901726 1.46083477 1.46161681] Fitting Results: (array([ 1.4627194 , -0.23675279]), array([1.38875952e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.51711559 5.49996106 5.4922008 ] Fitting Results: (array([5.48177737, 2.26318147]), array([9.64052146e-09]), 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: [1.52849429 1.52849429 1.52849429] Fitting Results: (array([ 1.52849429e+00, 3.39750890e-09, -1.16271503e-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: [1.45901726 1.46083477 1.46161681] Fitting Results: (array([ 1.46265015, -0.20459196, -0.11165109]), 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: [5.51711559 5.49996106 5.4922008 ] Fitting Results: (array([ 5.48120036, 2.53113775, -0.93025007]), 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: [1.52849429 1.52849429 1.52849429] Fitting Results: (array([ 1.52849429e+00, 1.81604777e-09, -2.24753535e-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: [1.45901726 1.46083477 1.46161681] Fitting Results: (array([ 1.46266206, -0.21977813, -0.21582225]), 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: [5.51711559 5.49996106 5.4922008 ] Fitting Results: (array([ 5.48129959, 2.40461024, -1.79817915]), 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: [1.52849429 1.52849429 1.52849429] Fitting Results: (array([ 1.52849429e+00, 1.29656532e-09, -5.99277410e-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: [1.45901726 1.46083477 1.46161681] Fitting Results: (array([ 1.46266973, -0.22476652, -0.57546325]), 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: [5.51711559 5.49996106 5.4922008 ] Fitting Results: (array([ 5.48136353, 2.36304816, -4.79462155]), 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: [[1.5284942896378637, 1.5284942896325926], [1.5284942896355453], [1.5284942896283347], [1.528494289629575], [1.5284942896303733]] Formation Energy Fits By Size: [[1.4627416651632232, 1.4626910457107265], [1.4627194021704424], [1.4626501478749332], [1.462662058595193], [1.4626697322570423]] Relaxation Volume Fits By Size: [[5.481962856392094, 5.481541107274596], [5.481777366484655], [5.481200356331985], [5.481299593591781], [5.4813635286988065]] [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" 1.5284942896325926 "source-unit" "eV" "source-std-uncert-value" 5.213126314631074e-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" 3.521521747112274 "source-unit" "angstrom" } "host-b" { "source-value" 3.521521747112274 "source-unit" "angstrom" } "host-c" { "source-value" 3.521521747112274 "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" 5.780706285540898 "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" 3.521521747112274 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521521747112274 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521521747112274 "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" 1.4626910457107265 "source-unit" "eV" "source-std-uncert-value" 4.1228747962418603e-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" 3.521521747112274 "source-unit" "angstrom" } "host-b" { "source-value" 3.521521747112274 "source-unit" "angstrom" } "host-c" { "source-value" 3.521521747112274 "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" 5.780706285540898 "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" 3.521521747112274 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521521747112274 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521521747112274 "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" 5.481541107274596 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0030703593333052484 } "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" 3.521521747112274 "source-unit" "angstrom" } "host-b" { "source-value" 3.521521747112274 "source-unit" "angstrom" } "host-c" { "source-value" 3.521521747112274 "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" ] } } ]