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 Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 [3.607383415102959] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.42953366 0. 0. ] [ 0. 14.42953366 0. ] [ 0. 0. 14.42953366]] Unrelaxed Cell Vector: [14.429533660411836, 0.0, 14.429533660411836, 0.0, 0.0, 14.429533660411836] Unrelaxed Cell Energy: -2117.6980908231913 Energy of Unrelaxed Cell With Vacancy: -2117.6980908231913 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:56:22 -2103.207249* 0.4984 FIRE: 1 19:56:22 -2103.231037* 0.2633 FIRE: 2 19:56:22 -2103.240725* 0.1110 FIRE: 3 19:56:22 -2103.241892* 0.0970 FIRE: 4 19:56:23 -2103.243564* 0.0712 FIRE: 5 19:56:23 -2103.244853* 0.0377 FIRE: 6 19:56:23 -2103.245273* 0.0484 FIRE: 7 19:56:23 -2103.245314* 0.0469 FIRE: 8 19:56:23 -2103.245392* 0.0440 FIRE: 9 19:56:24 -2103.245497* 0.0399 FIRE: 10 19:56:24 -2103.245618* 0.0346 FIRE: 11 19:56:24 -2103.245743* 0.0284 FIRE: 12 19:56:24 -2103.245861* 0.0217 FIRE: 13 19:56:25 -2103.245965* 0.0155 FIRE: 14 19:56:25 -2103.246064* 0.0170 FIRE: 15 19:56:25 -2103.246156* 0.0176 FIRE: 16 19:56:25 -2103.246246* 0.0175 FIRE: 17 19:56:26 -2103.246338* 0.0156 FIRE: 18 19:56:26 -2103.246424* 0.0109 FIRE: 19 19:56:26 -2103.246482* 0.0076 FIRE: 20 19:56:26 -2103.246478* 0.0073 FIRE: 21 19:56:26 -2103.246479* 0.0071 FIRE: 22 19:56:26 -2103.246482* 0.0068 FIRE: 23 19:56:27 -2103.246486* 0.0063 FIRE: 24 19:56:27 -2103.246490* 0.0057 FIRE: 25 19:56:27 -2103.246494* 0.0049 FIRE: 26 19:56:28 -2103.246499* 0.0041 FIRE: 27 19:56:28 -2103.246503* 0.0032 FIRE: 28 19:56:28 -2103.246507* 0.0031 FIRE: 29 19:56:28 -2103.246510* 0.0028 FIRE: 30 19:56:29 -2103.246513* 0.0022 FIRE: 31 19:56:29 -2103.246515* 0.0015 FIRE: 32 19:56:29 -2103.246515* 0.0014 FIRE: 33 19:56:30 -2103.246515* 0.0013 FIRE: 34 19:56:30 -2103.246515* 0.0013 FIRE: 35 19:56:30 -2103.246515* 0.0012 FIRE: 36 19:56:30 -2103.246516* 0.0011 FIRE: 37 19:56:30 -2103.246516* 0.0010 FIRE: 38 19:56:31 -2103.246516* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.936655 Iterations: 471 Function evaluations: 819 Current VFE: 5.936654681368964 Energy of Supercell: -2117.6980908231913 Unrelaxed Cell Volume: 3004.394005871954 Current Relaxed Cell Volume: 3023.1525178545667 Current Relaxation Volume: -18.758511982612617 Current Cell: [[ 1.44595025e+01 0.00000000e+00 0.00000000e+00] [ 2.24961687e-05 1.44595026e+01 0.00000000e+00] [-9.64971042e-06 1.11164619e-05 1.44595025e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:02:03 -2103.489178* 0.0476 FIRE: 1 20:02:03 -2103.489389* 0.0261 FIRE: 2 20:02:03 -2103.489497* 0.0110 FIRE: 3 20:02:04 -2103.489506* 0.0097 FIRE: 4 20:02:04 -2103.489520* 0.0072 FIRE: 5 20:02:04 -2103.489533* 0.0041 FIRE: 6 20:02:05 -2103.489540* 0.0045 FIRE: 7 20:02:05 -2103.489544* 0.0063 FIRE: 8 20:02:05 -2103.489546* 0.0067 FIRE: 9 20:02:06 -2103.489550* 0.0055 FIRE: 10 20:02:06 -2103.489554* 0.0028 FIRE: 11 20:02:07 -2103.489555* 0.0014 FIRE: 12 20:02:07 -2103.489555* 0.0013 FIRE: 13 20:02:07 -2103.489556* 0.0012 FIRE: 14 20:02:07 -2103.489556* 0.0011 FIRE: 15 20:02:08 -2103.489557* 0.0011 FIRE: 16 20:02:08 -2103.489557* 0.0011 FIRE: 17 20:02:08 -2103.489558* 0.0010 FIRE: 18 20:02:09 -2103.489558* 0.0009 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.936274 Iterations: 264 Function evaluations: 505 Current VFE: 5.936273758146854 Energy of Supercell: -2117.6980908231913 Unrelaxed Cell Volume: 3004.394005871954 Current Relaxed Cell Volume: 3023.1833430382408 Current Relaxation Volume: -18.789337166286714 Current Cell: [[ 1.44595515e+01 0.00000000e+00 0.00000000e+00] [ 5.37659917e-06 1.44595518e+01 0.00000000e+00] [-1.44767899e-05 1.26894685e-05 1.44595518e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:04:39 -2103.489559* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.936274 Iterations: 265 Function evaluations: 495 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:06:35 -2103.489559* 0.0009 FIRE: 1 20:06:35 -2103.489559* 0.0006 FIRE: 2 20:06:35 -2103.489559* 0.0004 FIRE: 3 20:06:35 -2103.489560* 0.0002 FIRE: 4 20:06:36 -2103.489560* 0.0002 FIRE: 5 20:06:36 -2103.489560* 0.0002 FIRE: 6 20:06:36 -2103.489560* 0.0001 FIRE: 7 20:06:37 -2103.489560* 0.0001 FIRE: 8 20:06:37 -2103.489560* 0.0001 FIRE: 9 20:06:37 -2103.489560* 0.0001 FIRE: 10 20:06:37 -2103.489560* 0.0001 FIRE: 11 20:06:38 -2103.489560* 0.0001 FIRE: 12 20:06:38 -2103.489560* 0.0001 FIRE: 13 20:06:38 -2103.489560* 0.0001 FIRE: 14 20:06:38 -2103.489560* 0.0001 FIRE: 15 20:06:39 -2103.489560* 0.0001 FIRE: 16 20:06:39 -2103.489560* 0.0001 FIRE: 17 20:06:39 -2103.489560* 0.0000 FIRE: 18 20:06:39 -2103.489560* 0.0000 FIRE: 19 20:06:40 -2103.489560* 0.0000 FIRE: 20 20:06:40 -2103.489560* 0.0000 Optimization terminated successfully. Current function value: 5.936273 Iterations: 384 Function evaluations: 708 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 5.936273047129816 Vacancy Formation Energy (unrelaxed): 6.218584096413906 Unrelaxed Cell Volume: 3004.394005871954 Relaxed Cell Volume: 3023.1833430382408 Relaxation Volume: -18.789337166286714 Relaxed Cell Vector: [14.459550491017612, -1.309125187384891e-07, 14.459550028469733, -2.596836762050474e-07, -1.7437646273718583e-07, 14.459550870001879] Unrelaxed Cell Vector: [14.429533660411836, 0.0, 14.429533660411836, 0.0, 0.0, 14.429533660411836] Relaxed Cell: [[ 1.44595505e+01 0.00000000e+00 0.00000000e+00] [-1.30912519e-07 1.44595500e+01 0.00000000e+00] [-2.59683676e-07 -1.74376463e-07 1.44595509e+01]] Unrelaxed Cell: [[14.42953366 0. 0. ] [ 0. 14.42953366 0. ] [ 0. 0. 14.42953366]] Supercell Size: 5 Unrelaxed Cell: [[18.03691708 0. 0. ] [ 0. 18.03691708 0. ] [ 0. 0. 18.03691708]] Unrelaxed Cell Vector: [18.036917075514797, 0.0, 18.036917075514797, 0.0, 0.0, 18.036917075514797] Unrelaxed Cell Energy: -4136.129083638775 Energy of Unrelaxed Cell With Vacancy: -4136.129083638775 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:08:57 -4121.638241* 0.4984 FIRE: 1 20:08:57 -4121.662029* 0.2633 FIRE: 2 20:08:57 -4121.671718* 0.1110 FIRE: 3 20:08:57 -4121.672885* 0.0970 FIRE: 4 20:08:58 -4121.674558* 0.0712 FIRE: 5 20:08:58 -4121.675846* 0.0377 FIRE: 6 20:08:58 -4121.676266* 0.0484 FIRE: 7 20:08:59 -4121.676307* 0.0469 FIRE: 8 20:08:59 -4121.676385* 0.0440 FIRE: 9 20:09:00 -4121.676491* 0.0399 FIRE: 10 20:09:00 -4121.676613* 0.0346 FIRE: 11 20:09:00 -4121.676739* 0.0284 FIRE: 12 20:09:00 -4121.676861* 0.0217 FIRE: 13 20:09:00 -4121.676971* 0.0155 FIRE: 14 20:09:01 -4121.677078* 0.0171 FIRE: 15 20:09:01 -4121.677182* 0.0178 FIRE: 16 20:09:01 -4121.677290* 0.0177 FIRE: 17 20:09:02 -4121.677405* 0.0159 FIRE: 18 20:09:02 -4121.677521* 0.0115 FIRE: 19 20:09:02 -4121.677614* 0.0076 FIRE: 20 20:09:02 -4121.677653* 0.0054 FIRE: 21 20:09:02 -4121.677654* 0.0053 FIRE: 22 20:09:03 -4121.677658* 0.0050 FIRE: 23 20:09:03 -4121.677662* 0.0045 FIRE: 24 20:09:03 -4121.677668* 0.0040 FIRE: 25 20:09:03 -4121.677674* 0.0034 FIRE: 26 20:09:04 -4121.677681* 0.0027 FIRE: 27 20:09:04 -4121.677687* 0.0026 FIRE: 28 20:09:04 -4121.677694* 0.0026 FIRE: 29 20:09:04 -4121.677700* 0.0025 FIRE: 30 20:09:05 -4121.677707* 0.0023 FIRE: 31 20:09:05 -4121.677713* 0.0019 FIRE: 32 20:09:05 -4121.677718* 0.0015 FIRE: 33 20:09:05 -4121.677721* 0.0017 FIRE: 34 20:09:05 -4121.677722* 0.0026 FIRE: 35 20:09:06 -4121.677722* 0.0025 FIRE: 36 20:09:06 -4121.677723* 0.0024 FIRE: 37 20:09:06 -4121.677723* 0.0023 FIRE: 38 20:09:06 -4121.677723* 0.0021 FIRE: 39 20:09:06 -4121.677724* 0.0019 FIRE: 40 20:09:06 -4121.677724* 0.0016 FIRE: 41 20:09:07 -4121.677725* 0.0013 FIRE: 42 20:09:07 -4121.677726* 0.0012 FIRE: 43 20:09:07 -4121.677726* 0.0011 FIRE: 44 20:09:07 -4121.677727* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.681639 Iterations: 299 Function evaluations: 563 Current VFE: 5.681638580316758 Energy of Supercell: -4136.129083638775 Unrelaxed Cell Volume: 5867.957042718654 Current Relaxed Cell Volume: 5905.426101608351 Current Relaxation Volume: -37.46905888969741 Current Cell: [[1.80752272e+01 0.00000000e+00 0.00000000e+00] [1.23111588e-05 1.80752235e+01 0.00000000e+00] [3.61825600e-05 2.95603824e-05 1.80752285e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:11:09 -4122.175187* 0.0484 FIRE: 1 20:11:09 -4122.175405* 0.0265 FIRE: 2 20:11:09 -4122.175513* 0.0110 FIRE: 3 20:11:09 -4122.175523* 0.0096 FIRE: 4 20:11:10 -4122.175536* 0.0072 FIRE: 5 20:11:10 -4122.175548* 0.0040 FIRE: 6 20:11:10 -4122.175554* 0.0044 FIRE: 7 20:11:10 -4122.175557* 0.0063 FIRE: 8 20:11:10 -4122.175557* 0.0061 FIRE: 9 20:11:11 -4122.175558* 0.0057 FIRE: 10 20:11:11 -4122.175560* 0.0051 FIRE: 11 20:11:11 -4122.175561* 0.0043 FIRE: 12 20:11:11 -4122.175563* 0.0034 FIRE: 13 20:11:11 -4122.175564* 0.0024 FIRE: 14 20:11:12 -4122.175566* 0.0014 FIRE: 15 20:11:12 -4122.175566* 0.0016 FIRE: 16 20:11:12 -4122.175567* 0.0020 FIRE: 17 20:11:12 -4122.175568* 0.0022 FIRE: 18 20:11:12 -4122.175569* 0.0022 FIRE: 19 20:11:12 -4122.175570* 0.0020 FIRE: 20 20:11:13 -4122.175571* 0.0016 FIRE: 21 20:11:13 -4122.175572* 0.0008 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.681253 Iterations: 354 Function evaluations: 657 Current VFE: 5.681253014264257 Energy of Supercell: -4136.129083638775 Unrelaxed Cell Volume: 5867.957042718654 Current Relaxed Cell Volume: 5905.456621892481 Current Relaxation Volume: -37.49957917382744 Current Cell: [[1.80752590e+01 0.00000000e+00 0.00000000e+00] [2.60537060e-05 1.80752572e+01 0.00000000e+00] [4.95817449e-06 1.09687500e-05 1.80752566e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:12:54 -4122.175572* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.681253 Iterations: 356 Function evaluations: 616 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:14:23 -4122.175572* 0.0008 FIRE: 1 20:14:23 -4122.175573* 0.0004 FIRE: 2 20:14:24 -4122.175573* 0.0003 FIRE: 3 20:14:24 -4122.175573* 0.0006 FIRE: 4 20:14:24 -4122.175573* 0.0006 FIRE: 5 20:14:24 -4122.175573* 0.0002 FIRE: 6 20:14:24 -4122.175573* 0.0002 FIRE: 7 20:14:24 -4122.175573* 0.0002 FIRE: 8 20:14:24 -4122.175573* 0.0001 FIRE: 9 20:14:24 -4122.175573* 0.0001 FIRE: 10 20:14:25 -4122.175573* 0.0001 FIRE: 11 20:14:25 -4122.175573* 0.0001 FIRE: 12 20:14:25 -4122.175573* 0.0001 FIRE: 13 20:14:25 -4122.175573* 0.0001 FIRE: 14 20:14:25 -4122.175573* 0.0001 FIRE: 15 20:14:25 -4122.175573* 0.0001 FIRE: 16 20:14:25 -4122.175573* 0.0001 FIRE: 17 20:14:25 -4122.175573* 0.0000 FIRE: 18 20:14:25 -4122.175573* 0.0000 FIRE: 19 20:14:26 -4122.175573* 0.0000 FIRE: 20 20:14:26 -4122.175573* 0.0000 Optimization terminated successfully. Current function value: 5.681252 Iterations: 240 Function evaluations: 525 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 5.681252216804751 Vacancy Formation Energy (unrelaxed): 6.218584096419363 Unrelaxed Cell Volume: 5867.957042718654 Relaxed Cell Volume: 5905.456621892481 Relaxation Volume: -37.49957917382744 Relaxed Cell Vector: [18.075257198282774, 7.013954090712449e-07, 18.07525687874174, 9.28376104674871e-06, 9.513010305350085e-07, 18.075257388419125] Unrelaxed Cell Vector: [18.036917075514797, 0.0, 18.036917075514797, 0.0, 0.0, 18.036917075514797] Relaxed Cell: [[1.80752572e+01 0.00000000e+00 0.00000000e+00] [7.01395409e-07 1.80752569e+01 0.00000000e+00] [9.28376105e-06 9.51301031e-07 1.80752574e+01]] Unrelaxed Cell: [[18.03691708 0. 0. ] [ 0. 18.03691708 0. ] [ 0. 0. 18.03691708]] Supercell Size: 6 Unrelaxed Cell: [[21.64430049 0. 0. ] [ 0. 21.64430049 0. ] [ 0. 0. 21.64430049]] Unrelaxed Cell Vector: [21.644300490617756, 0.0, 21.644300490617756, 0.0, 0.0, 21.644300490617756] Unrelaxed Cell Energy: -7147.23105652858 Energy of Unrelaxed Cell With Vacancy: -7147.23105652858 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:15:48 -7132.740214* 0.4984 FIRE: 1 20:15:48 -7132.764002* 0.2633 FIRE: 2 20:15:49 -7132.773691* 0.1110 FIRE: 3 20:15:49 -7132.774858* 0.0970 FIRE: 4 20:15:49 -7132.776531* 0.0712 FIRE: 5 20:15:49 -7132.777819* 0.0377 FIRE: 6 20:15:49 -7132.778239* 0.0484 FIRE: 7 20:15:50 -7132.778280* 0.0469 FIRE: 8 20:15:50 -7132.778358* 0.0440 FIRE: 9 20:15:50 -7132.778464* 0.0399 FIRE: 10 20:15:50 -7132.778586* 0.0346 FIRE: 11 20:15:51 -7132.778712* 0.0284 FIRE: 12 20:15:51 -7132.778833* 0.0217 FIRE: 13 20:15:51 -7132.778943* 0.0155 FIRE: 14 20:15:51 -7132.779050* 0.0171 FIRE: 15 20:15:52 -7132.779155* 0.0178 FIRE: 16 20:15:52 -7132.779263* 0.0177 FIRE: 17 20:15:52 -7132.779379* 0.0159 FIRE: 18 20:15:52 -7132.779499* 0.0115 FIRE: 19 20:15:53 -7132.779599* 0.0077 FIRE: 20 20:15:53 -7132.779651* 0.0053 FIRE: 21 20:15:53 -7132.779652* 0.0115 FIRE: 22 20:15:53 -7132.779657* 0.0111 FIRE: 23 20:15:54 -7132.779666* 0.0103 FIRE: 24 20:15:54 -7132.779678* 0.0091 FIRE: 25 20:15:54 -7132.779692* 0.0076 FIRE: 26 20:15:54 -7132.779705* 0.0060 FIRE: 27 20:15:55 -7132.779717* 0.0042 FIRE: 28 20:15:55 -7132.779727* 0.0041 FIRE: 29 20:15:55 -7132.779736* 0.0047 FIRE: 30 20:15:55 -7132.779744* 0.0049 FIRE: 31 20:15:55 -7132.779753* 0.0043 FIRE: 32 20:15:56 -7132.779762* 0.0036 FIRE: 33 20:15:56 -7132.779769* 0.0030 FIRE: 34 20:15:56 -7132.779772* 0.0023 FIRE: 35 20:15:56 -7132.779772* 0.0023 FIRE: 36 20:15:57 -7132.779773* 0.0022 FIRE: 37 20:15:57 -7132.779773* 0.0022 FIRE: 38 20:15:57 -7132.779774* 0.0021 FIRE: 39 20:15:57 -7132.779775* 0.0020 FIRE: 40 20:15:57 -7132.779776* 0.0018 FIRE: 41 20:15:58 -7132.779777* 0.0016 FIRE: 42 20:15:58 -7132.779778* 0.0014 FIRE: 43 20:15:58 -7132.779779* 0.0012 FIRE: 44 20:15:58 -7132.779780* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.301124 Iterations: 189 Function evaluations: 411 Current VFE: 5.301124448765222 Energy of Supercell: -7147.23105652858 Unrelaxed Cell Volume: 10139.829769817843 Current Relaxed Cell Volume: 10205.210506284186 Current Relaxation Volume: -65.38073646634257 Current Cell: [[ 2.16907217e+01 0.00000000e+00 0.00000000e+00] [ 7.73941683e-05 2.16907219e+01 0.00000000e+00] [-2.68710413e-05 7.70253230e-05 2.16907196e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:17:06 -7133.657674* 0.0485 FIRE: 1 20:17:06 -7133.657893* 0.0265 FIRE: 2 20:17:06 -7133.658003* 0.0109 FIRE: 3 20:17:07 -7133.658012* 0.0095 FIRE: 4 20:17:07 -7133.658025* 0.0071 FIRE: 5 20:17:07 -7133.658037* 0.0039 FIRE: 6 20:17:07 -7133.658043* 0.0044 FIRE: 7 20:17:07 -7133.658045* 0.0062 FIRE: 8 20:17:08 -7133.658045* 0.0060 FIRE: 9 20:17:08 -7133.658047* 0.0056 FIRE: 10 20:17:08 -7133.658048* 0.0050 FIRE: 11 20:17:08 -7133.658049* 0.0042 FIRE: 12 20:17:08 -7133.658051* 0.0033 FIRE: 13 20:17:08 -7133.658052* 0.0024 FIRE: 14 20:17:09 -7133.658053* 0.0014 FIRE: 15 20:17:09 -7133.658054* 0.0015 FIRE: 16 20:17:09 -7133.658055* 0.0019 FIRE: 17 20:17:09 -7133.658055* 0.0022 FIRE: 18 20:17:09 -7133.658056* 0.0021 FIRE: 19 20:17:10 -7133.658057* 0.0020 FIRE: 20 20:17:10 -7133.658058* 0.0017 FIRE: 21 20:17:10 -7133.658058* 0.0009 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.300739 Iterations: 506 Function evaluations: 873 Current VFE: 5.300739364556648 Energy of Supercell: -7147.23105652858 Unrelaxed Cell Volume: 10139.829769817843 Current Relaxed Cell Volume: 10205.240636759112 Current Relaxation Volume: -65.41086694126898 Current Cell: [[ 2.16907426e+01 0.00000000e+00 0.00000000e+00] [-1.79948049e-07 2.16907426e+01 0.00000000e+00] [-2.73479085e-07 4.15894010e-07 2.16907420e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:19:24 -7133.658059* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.300739 Iterations: 98 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:19:51 -7133.658059* 0.0009 FIRE: 1 20:19:51 -7133.658059* 0.0005 FIRE: 2 20:19:51 -7133.658059* 0.0003 FIRE: 3 20:19:51 -7133.658059* 0.0006 FIRE: 4 20:19:51 -7133.658060* 0.0006 FIRE: 5 20:19:51 -7133.658060* 0.0003 FIRE: 6 20:19:51 -7133.658060* 0.0002 FIRE: 7 20:19:52 -7133.658060* 0.0002 FIRE: 8 20:19:52 -7133.658060* 0.0002 FIRE: 9 20:19:52 -7133.658060* 0.0001 FIRE: 10 20:19:52 -7133.658060* 0.0001 FIRE: 11 20:19:52 -7133.658060* 0.0001 FIRE: 12 20:19:52 -7133.658060* 0.0001 FIRE: 13 20:19:52 -7133.658060* 0.0001 FIRE: 14 20:19:52 -7133.658060* 0.0001 FIRE: 15 20:19:52 -7133.658060* 0.0001 FIRE: 16 20:19:52 -7133.658060* 0.0001 FIRE: 17 20:19:52 -7133.658060* 0.0001 FIRE: 18 20:19:52 -7133.658060* 0.0001 FIRE: 19 20:19:52 -7133.658060* 0.0000 FIRE: 20 20:19:53 -7133.658060* 0.0000 Optimization terminated successfully. Current function value: 5.300739 Iterations: 179 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 5.3007385447963316 Vacancy Formation Energy (unrelaxed): 6.218584096402083 Unrelaxed Cell Volume: 10139.829769817843 Relaxed Cell Volume: 10205.240636759112 Relaxation Volume: -65.41086694126898 Relaxed Cell Vector: [21.690742363187614, -1.8673490321877014e-07, 21.690742532877607, -2.7883584082754317e-07, 4.1817861434211767e-07, 21.69074220285244] Unrelaxed Cell Vector: [21.644300490617756, 0.0, 21.644300490617756, 0.0, 0.0, 21.644300490617756] Relaxed Cell: [[ 2.16907424e+01 0.00000000e+00 0.00000000e+00] [-1.86734903e-07 2.16907425e+01 0.00000000e+00] [-2.78835841e-07 4.18178614e-07 2.16907422e+01]] Unrelaxed Cell: [[21.64430049 0. 0. ] [ 0. 21.64430049 0. ] [ 0. 0. 21.64430049]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [6.218584096413906, 6.218584096419363, 6.218584096402083] Formation Energy By Size: [5.936273047129816, 5.681252216804751, 5.3007385447963316] Relaxation Volume By Size: [-18.789337166286714, -37.49957917382744, -65.41086694126898] [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: [6.2185841 6.2185841] Fitting Results: (array([ 6.21858410e+00, -7.15591549e-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: [5.93627305 5.68125222] Fitting Results: (array([ 5.41368938, 33.4453548 ]), 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: [-18.78933717 -37.49957917] Fitting Results: (array([ -57.12999702, 2453.8022305 ]), 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: [6.2185841 6.2185841] Fitting Results: (array([6.21858410e+00, 5.12697646e-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: [5.68125222 5.30073854] Fitting Results: (array([ 4.77805493, 112.89966093]), 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: [-37.49957917 -65.41086694] Fitting Results: (array([-103.75054794, 8281.37109583]), 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: [6.2185841 6.2185841 6.2185841] Fitting Results: (array([6.21858410e+00, 7.70115332e-10]), array([1.18419647e-22]), 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: [5.93627305 5.68125222 5.30073854] Fitting Results: (array([ 5.13413035, 53.65042083]), array([0.02189813]), 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: [-18.78933717 -37.49957917 -65.41086694] Fitting Results: (array([ -77.63422884, 3935.74096325]), array([117.80045374]), 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: [6.2185841 6.2185841 6.2185841] Fitting Results: (array([ 6.21858410e+00, 3.04680030e-08, -1.03100633e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.93627305 5.68125222 5.30073854] Fitting Results: (array([ 4.26449597, 457.49772229, -1402.01595758]), 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: [-18.78933717 -37.49957917 -65.41086694] Fitting Results: (array([ -141.41748312, 33555.88460334, -102830.73304843]), 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: [6.2185841 6.2185841 6.2185841] Fitting Results: (array([ 6.21858410e+00, 1.64448211e-08, -1.99294161e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.93627305 5.68125222 5.30073854] Fitting Results: (array([ 4.41406029, 266.80321132, -2710.10552073]), 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: [-18.78933717 -37.49957917 -65.41086694] Fitting Results: (array([-1.30447701e+02, 1.95694130e+04, -1.98772443e+05]), 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: [6.2185841 6.2185841 6.2185841] Fitting Results: (array([ 6.21858410e+00, 1.18384501e-08, -5.31393148e-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: [5.93627305 5.68125222 5.30073854] Fitting Results: (array([ 4.51041937e+00, 2.04163386e+02, -7.22616005e+03]), 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: [-18.78933717 -37.49957917 -65.41086694] Fitting Results: (array([-1.23380254e+02, 1.49751007e+04, -5.30002053e+05]), 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: [[6.218584096425085, 6.218584096378346], [6.2185840964045305], [6.2185840963405825], [6.218584096351581], [6.218584096358663]] Formation Energy Fits By Size: [[5.413689378430908, 4.778054929400152], [5.134130346237037], [4.264495970580606], [4.414060292916575], [4.510419371913515]] Relaxation Volume Fits By Size: [[-57.12999701780456, -103.75054794050183], [-77.63422883873243], [-141.41748312307806], [-130.44770148787083], [-123.38025359216391]] [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" 6.218584096378346 "source-unit" "eV" "source-std-uncert-value" 8.197603173870237e-07 } "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" 3.607383415102959 "source-unit" "angstrom" } "host-b" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-c" { "source-value" 3.607383415102959 "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" 8.272258167278014 "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" 3.607383415102959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.607383415102959 "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" 4.778054929400152 "source-unit" "eV" "source-std-uncert-value" 0.5135589588202004 } "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" 3.607383415102959 "source-unit" "angstrom" } "host-b" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-c" { "source-value" 3.607383415102959 "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" 8.272258167278014 "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" 3.607383415102959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.607383415102959 "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" -103.75054794050183 "source-unit" "angstrom^3" "source-std-uncert-value" 37.666935182597065 } "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" 3.607383415102959 "source-unit" "angstrom" } "host-b" { "source-value" 3.607383415102959 "source-unit" "angstrom" } "host-c" { "source-value" 3.607383415102959 "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" ] } } ]