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: V bcc MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 [3.031088910996914] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.15544455 0. 0. ] [ 0. 15.15544455 0. ] [ 0. 0. 15.15544455]] Unrelaxed Cell Vector: [15.15544455498457, 0.0, 15.15544455498457, 0.0, 0.0, 15.15544455498457] Unrelaxed Cell Energy: -1325.000001960808 Energy of Unrelaxed Cell With Vacancy: -1325.000001960808 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:44 -1317.343008* 0.5022 FIRE: 1 19:10:44 -1317.366065* 0.4769 FIRE: 2 19:10:44 -1317.407856* 0.4274 FIRE: 3 19:10:44 -1317.460630* 0.3566 FIRE: 4 19:10:44 -1317.514908* 0.2691 FIRE: 5 19:10:44 -1317.561659* 0.1716 FIRE: 6 19:10:44 -1317.594448* 0.0805 FIRE: 7 19:10:44 -1317.610986* 0.0576 FIRE: 8 19:10:45 -1317.613046* 0.0931 FIRE: 9 19:10:45 -1317.613475* 0.0915 FIRE: 10 19:10:45 -1317.614304* 0.0882 FIRE: 11 19:10:45 -1317.615473* 0.0834 FIRE: 12 19:10:45 -1317.616899* 0.0771 FIRE: 13 19:10:45 -1317.618482* 0.0693 FIRE: 14 19:10:45 -1317.620112* 0.0603 FIRE: 15 19:10:45 -1317.621677* 0.0502 FIRE: 16 19:10:45 -1317.623205* 0.0379 FIRE: 17 19:10:45 -1317.624513* 0.0234 FIRE: 18 19:10:45 -1317.625378* 0.0102 FIRE: 19 19:10:45 -1317.625617* 0.0110 FIRE: 20 19:10:45 -1317.625626* 0.0109 FIRE: 21 19:10:45 -1317.625643* 0.0107 FIRE: 22 19:10:45 -1317.625668* 0.0103 FIRE: 23 19:10:45 -1317.625700* 0.0098 FIRE: 24 19:10:45 -1317.625737* 0.0091 FIRE: 25 19:10:46 -1317.625777* 0.0084 FIRE: 26 19:10:46 -1317.625819* 0.0076 FIRE: 27 19:10:46 -1317.625865* 0.0066 FIRE: 28 19:10:46 -1317.625913* 0.0054 FIRE: 29 19:10:46 -1317.625960* 0.0040 FIRE: 30 19:10:46 -1317.626000* 0.0024 FIRE: 31 19:10:46 -1317.626029* 0.0027 FIRE: 32 19:10:46 -1317.626044* 0.0032 FIRE: 33 19:10:46 -1317.626045* 0.0034 FIRE: 34 19:10:46 -1317.626046* 0.0034 FIRE: 35 19:10:46 -1317.626048* 0.0033 FIRE: 36 19:10:46 -1317.626050* 0.0032 FIRE: 37 19:10:47 -1317.626053* 0.0030 FIRE: 38 19:10:47 -1317.626056* 0.0028 FIRE: 39 19:10:47 -1317.626060* 0.0025 FIRE: 40 19:10:47 -1317.626064* 0.0023 FIRE: 41 19:10:47 -1317.626068* 0.0021 FIRE: 42 19:10:47 -1317.626073* 0.0018 FIRE: 43 19:10:47 -1317.626077* 0.0015 FIRE: 44 19:10:47 -1317.626080* 0.0011 FIRE: 45 19:10:47 -1317.626082* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.066517 Iterations: 341 Function evaluations: 630 Current VFE: 2.066517298541612 Energy of Supercell: -1325.000001960808 Unrelaxed Cell Volume: 3481.016166058219 Current Relaxed Cell Volume: 3473.740968331584 Current Relaxation Volume: 7.275197726634815 Current Cell: [[1.51448789e+01 0.00000000e+00 0.00000000e+00] [4.81832365e-06 1.51448793e+01 0.00000000e+00] [1.63972296e-05 1.63038777e-05 1.51448790e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:13 -1317.633485* 0.0049 FIRE: 1 19:11:13 -1317.633487* 0.0047 FIRE: 2 19:11:13 -1317.633491* 0.0043 FIRE: 3 19:11:13 -1317.633497* 0.0036 FIRE: 4 19:11:13 -1317.633503* 0.0028 FIRE: 5 19:11:13 -1317.633509* 0.0019 FIRE: 6 19:11:13 -1317.633513* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.066489 Iterations: 143 Function evaluations: 331 Current VFE: 2.066489078493987 Energy of Supercell: -1325.000001960808 Unrelaxed Cell Volume: 3481.016166058219 Current Relaxed Cell Volume: 3473.723542316735 Current Relaxation Volume: 7.292623741484022 Current Cell: [[1.51448536e+01 0.00000000e+00 0.00000000e+00] [4.94130377e-06 1.51448540e+01 0.00000000e+00] [1.65611754e-05 1.61149720e-05 1.51448537e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:34 -1317.633513* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.066489 Iterations: 186 Function evaluations: 380 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:55 -1317.633513* 0.0010 FIRE: 1 19:11:55 -1317.633513* 0.0009 FIRE: 2 19:11:55 -1317.633514* 0.0009 FIRE: 3 19:11:55 -1317.633514* 0.0008 FIRE: 4 19:11:55 -1317.633515* 0.0007 FIRE: 5 19:11:55 -1317.633516* 0.0006 FIRE: 6 19:11:55 -1317.633517* 0.0004 FIRE: 7 19:11:55 -1317.633517* 0.0003 FIRE: 8 19:11:55 -1317.633518* 0.0001 FIRE: 9 19:11:55 -1317.633518* 0.0001 FIRE: 10 19:11:55 -1317.633518* 0.0001 FIRE: 11 19:11:55 -1317.633518* 0.0001 FIRE: 12 19:11:55 -1317.633518* 0.0001 FIRE: 13 19:11:55 -1317.633518* 0.0001 FIRE: 14 19:11:55 -1317.633518* 0.0001 FIRE: 15 19:11:55 -1317.633518* 0.0001 FIRE: 16 19:11:55 -1317.633518* 0.0001 FIRE: 17 19:11:55 -1317.633518* 0.0001 FIRE: 18 19:11:55 -1317.633518* 0.0001 FIRE: 19 19:11:55 -1317.633518* 0.0000 FIRE: 20 19:11:55 -1317.633518* 0.0000 Optimization terminated successfully. Current function value: 2.066484 Iterations: 179 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.0664843028171163 Vacancy Formation Energy (unrelaxed): 2.356994161566945 Unrelaxed Cell Volume: 3481.016166058219 Relaxed Cell Volume: 3473.723542316735 Relaxation Volume: 7.292623741484022 Relaxed Cell Vector: [15.14484413118073, 5.078372639397703e-06, 15.144844489221299, 1.6254074908436476e-05, 1.6286252151597832e-05, 15.144844259488465] Unrelaxed Cell Vector: [15.15544455498457, 0.0, 15.15544455498457, 0.0, 0.0, 15.15544455498457] Relaxed Cell: [[1.51448441e+01 0.00000000e+00 0.00000000e+00] [5.07837264e-06 1.51448445e+01 0.00000000e+00] [1.62540749e-05 1.62862522e-05 1.51448443e+01]] Unrelaxed Cell: [[15.15544455 0. 0. ] [ 0. 15.15544455 0. ] [ 0. 0. 15.15544455]] Supercell Size: 6 Unrelaxed Cell: [[18.18653347 0. 0. ] [ 0. 18.18653347 0. ] [ 0. 0. 18.18653347]] Unrelaxed Cell Vector: [18.186533465981483, 0.0, 18.186533465981483, 0.0, 0.0, 18.186533465981483] Unrelaxed Cell Energy: -2289.600003388184 Energy of Unrelaxed Cell With Vacancy: -2289.600003388184 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:13 -2281.943009* 0.5022 FIRE: 1 19:12:13 -2281.966067* 0.4769 FIRE: 2 19:12:13 -2282.007857* 0.4274 FIRE: 3 19:12:13 -2282.060632* 0.3566 FIRE: 4 19:12:13 -2282.114915* 0.2691 FIRE: 5 19:12:13 -2282.161680* 0.1717 FIRE: 6 19:12:13 -2282.194504* 0.0806 FIRE: 7 19:12:13 -2282.211127* 0.0577 FIRE: 8 19:12:14 -2282.213407* 0.0931 FIRE: 9 19:12:14 -2282.213853* 0.0915 FIRE: 10 19:12:14 -2282.214713* 0.0882 FIRE: 11 19:12:14 -2282.215930* 0.0834 FIRE: 12 19:12:14 -2282.217421* 0.0770 FIRE: 13 19:12:14 -2282.219088* 0.0692 FIRE: 14 19:12:14 -2282.220820* 0.0602 FIRE: 15 19:12:14 -2282.222508* 0.0501 FIRE: 16 19:12:15 -2282.224197* 0.0378 FIRE: 17 19:12:15 -2282.225716* 0.0234 FIRE: 18 19:12:15 -2282.226857* 0.0107 FIRE: 19 19:12:15 -2282.227444* 0.0117 FIRE: 20 19:12:15 -2282.227456* 0.0255 FIRE: 21 19:12:15 -2282.227481* 0.0252 FIRE: 22 19:12:15 -2282.227528* 0.0246 FIRE: 23 19:12:15 -2282.227597* 0.0237 FIRE: 24 19:12:15 -2282.227682* 0.0225 FIRE: 25 19:12:16 -2282.227781* 0.0210 FIRE: 26 19:12:16 -2282.227887* 0.0193 FIRE: 27 19:12:16 -2282.227995* 0.0173 FIRE: 28 19:12:16 -2282.228111* 0.0149 FIRE: 29 19:12:16 -2282.228228* 0.0121 FIRE: 30 19:12:16 -2282.228335* 0.0088 FIRE: 31 19:12:16 -2282.228420* 0.0050 FIRE: 32 19:12:17 -2282.228474* 0.0041 FIRE: 33 19:12:17 -2282.228497* 0.0047 FIRE: 34 19:12:17 -2282.228499* 0.0046 FIRE: 35 19:12:17 -2282.228503* 0.0045 FIRE: 36 19:12:17 -2282.228508* 0.0043 FIRE: 37 19:12:17 -2282.228515* 0.0042 FIRE: 38 19:12:17 -2282.228524* 0.0040 FIRE: 39 19:12:17 -2282.228533* 0.0038 FIRE: 40 19:12:17 -2282.228543* 0.0035 FIRE: 41 19:12:18 -2282.228554* 0.0033 FIRE: 42 19:12:18 -2282.228566* 0.0029 FIRE: 43 19:12:18 -2282.228579* 0.0025 FIRE: 44 19:12:18 -2282.228591* 0.0020 FIRE: 45 19:12:18 -2282.228602* 0.0016 FIRE: 46 19:12:18 -2282.228611* 0.0014 FIRE: 47 19:12:18 -2282.228619* 0.0019 FIRE: 48 19:12:18 -2282.228625* 0.0022 FIRE: 49 19:12:18 -2282.228631* 0.0022 FIRE: 50 19:12:18 -2282.228637* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067073 Iterations: 331 Function evaluations: 617 Current VFE: 2.0670733065771856 Energy of Supercell: -2289.600003388184 Unrelaxed Cell Volume: 6015.195934948596 Current Relaxed Cell Volume: 6007.922953160367 Current Relaxation Volume: 7.272981788229117 Current Cell: [[1.81792000e+01 0.00000000e+00 0.00000000e+00] [2.84235752e-05 1.81792010e+01 0.00000000e+00] [3.95211024e-05 8.49407278e-05 1.81792011e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:21 -2282.232930* 0.0045 FIRE: 1 19:13:21 -2282.232933* 0.0043 FIRE: 2 19:13:21 -2282.232937* 0.0038 FIRE: 3 19:13:21 -2282.232942* 0.0030 FIRE: 4 19:13:22 -2282.232946* 0.0021 FIRE: 5 19:13:22 -2282.232949* 0.0011 FIRE: 6 19:13:22 -2282.232950* 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067054 Iterations: 318 Function evaluations: 588 Current VFE: 2.067053773331736 Energy of Supercell: -2289.600003388184 Unrelaxed Cell Volume: 6015.195934948596 Current Relaxed Cell Volume: 6007.90986433249 Current Relaxation Volume: 7.286070616106372 Current Cell: [[ 1.81791880e+01 0.00000000e+00 0.00000000e+00] [-5.53121213e-06 1.81791871e+01 0.00000000e+00] [ 3.14714648e-06 6.04882077e-07 1.81791874e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:57 -2282.232950* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067054 Iterations: 107 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:08 -2282.232950* 0.0007 FIRE: 1 19:14:08 -2282.232950* 0.0006 FIRE: 2 19:14:09 -2282.232950* 0.0006 FIRE: 3 19:14:09 -2282.232950* 0.0005 FIRE: 4 19:14:09 -2282.232951* 0.0003 FIRE: 5 19:14:09 -2282.232951* 0.0003 FIRE: 6 19:14:09 -2282.232951* 0.0003 FIRE: 7 19:14:09 -2282.232951* 0.0003 FIRE: 8 19:14:09 -2282.232951* 0.0003 FIRE: 9 19:14:09 -2282.232951* 0.0003 FIRE: 10 19:14:09 -2282.232952* 0.0002 FIRE: 11 19:14:09 -2282.232952* 0.0002 FIRE: 12 19:14:09 -2282.232952* 0.0002 FIRE: 13 19:14:09 -2282.232952* 0.0002 FIRE: 14 19:14:10 -2282.232952* 0.0001 FIRE: 15 19:14:10 -2282.232952* 0.0001 FIRE: 16 19:14:10 -2282.232952* 0.0001 FIRE: 17 19:14:10 -2282.232952* 0.0001 FIRE: 18 19:14:10 -2282.232952* 0.0001 FIRE: 19 19:14:10 -2282.232952* 0.0001 FIRE: 20 19:14:10 -2282.232952* 0.0001 Optimization terminated successfully. Current function value: 2.067052 Iterations: 177 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.0670516932864302 Vacancy Formation Energy (unrelaxed): 2.3569941615678545 Unrelaxed Cell Volume: 6015.195934948596 Relaxed Cell Volume: 6007.90986433249 Relaxation Volume: 7.286070616106372 Relaxed Cell Vector: [18.179184463312314, -5.452340735158958e-06, 18.17918451692418, 3.1872785148920262e-06, 6.207264784423103e-07, 18.17918360985923] Unrelaxed Cell Vector: [18.186533465981483, 0.0, 18.186533465981483, 0.0, 0.0, 18.186533465981483] Relaxed Cell: [[ 1.81791845e+01 0.00000000e+00 0.00000000e+00] [-5.45234074e-06 1.81791845e+01 0.00000000e+00] [ 3.18727851e-06 6.20726478e-07 1.81791836e+01]] Unrelaxed Cell: [[18.18653347 0. 0. ] [ 0. 18.18653347 0. ] [ 0. 0. 18.18653347]] Supercell Size: 7 Unrelaxed Cell: [[21.21762238 0. 0. ] [ 0. 21.21762238 0. ] [ 0. 0. 21.21762238]] Unrelaxed Cell Vector: [21.217622376978397, 0.0, 21.217622376978397, 0.0, 0.0, 21.217622376978397] Unrelaxed Cell Energy: -3635.800005379869 Energy of Unrelaxed Cell With Vacancy: -3635.800005379869 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:37 -3628.143011* 0.5022 FIRE: 1 19:14:37 -3628.166069* 0.4769 FIRE: 2 19:14:37 -3628.207859* 0.4274 FIRE: 3 19:14:37 -3628.260635* 0.3566 FIRE: 4 19:14:38 -3628.314918* 0.2691 FIRE: 5 19:14:38 -3628.361683* 0.1717 FIRE: 6 19:14:38 -3628.394509* 0.0806 FIRE: 7 19:14:38 -3628.411140* 0.0578 FIRE: 8 19:14:38 -3628.413445* 0.0931 FIRE: 9 19:14:38 -3628.413893* 0.0915 FIRE: 10 19:14:38 -3628.414758* 0.0882 FIRE: 11 19:14:38 -3628.415983* 0.0834 FIRE: 12 19:14:38 -3628.417486* 0.0770 FIRE: 13 19:14:39 -3628.419169* 0.0692 FIRE: 14 19:14:39 -3628.420922* 0.0602 FIRE: 15 19:14:39 -3628.422637* 0.0501 FIRE: 16 19:14:39 -3628.424365* 0.0379 FIRE: 17 19:14:39 -3628.425941* 0.0235 FIRE: 18 19:14:39 -3628.427168* 0.0107 FIRE: 19 19:14:40 -3628.427882* 0.0118 FIRE: 20 19:14:40 -3628.428067* 0.0254 FIRE: 21 19:14:40 -3628.428095* 0.0251 FIRE: 22 19:14:40 -3628.428149* 0.0245 FIRE: 23 19:14:40 -3628.428227* 0.0236 FIRE: 24 19:14:40 -3628.428325* 0.0224 FIRE: 25 19:14:40 -3628.428438* 0.0209 FIRE: 26 19:14:40 -3628.428561* 0.0192 FIRE: 27 19:14:40 -3628.428689* 0.0173 FIRE: 28 19:14:40 -3628.428829* 0.0149 FIRE: 29 19:14:40 -3628.428974* 0.0122 FIRE: 30 19:14:40 -3628.429116* 0.0089 FIRE: 31 19:14:41 -3628.429242* 0.0053 FIRE: 32 19:14:41 -3628.429345* 0.0046 FIRE: 33 19:14:41 -3628.429422* 0.0051 FIRE: 34 19:14:41 -3628.429485* 0.0062 FIRE: 35 19:14:41 -3628.429547* 0.0077 FIRE: 36 19:14:41 -3628.429618* 0.0089 FIRE: 37 19:14:41 -3628.429694* 0.0086 FIRE: 38 19:14:41 -3628.429746* 0.0066 FIRE: 39 19:14:41 -3628.429738* 0.0033 FIRE: 40 19:14:41 -3628.429741* 0.0032 FIRE: 41 19:14:42 -3628.429745* 0.0031 FIRE: 42 19:14:42 -3628.429752* 0.0030 FIRE: 43 19:14:42 -3628.429759* 0.0028 FIRE: 44 19:14:42 -3628.429767* 0.0025 FIRE: 45 19:14:42 -3628.429775* 0.0022 FIRE: 46 19:14:42 -3628.429781* 0.0019 FIRE: 47 19:14:42 -3628.429787* 0.0015 FIRE: 48 19:14:43 -3628.429792* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067498 Iterations: 338 Function evaluations: 619 Current VFE: 2.067498462097319 Energy of Supercell: -3635.800005379869 Unrelaxed Cell Volume: 9551.908359663745 Current Relaxed Cell Volume: 9544.625300565685 Current Relaxation Volume: 7.2830590980593115 Current Cell: [[2.12122276e+01 0.00000000e+00 0.00000000e+00] [1.02673981e-04 2.12122286e+01 0.00000000e+00] [2.08590933e-05 4.48007017e-05 2.12122289e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:15:53 -3628.432507* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.067498 Iterations: 330 Function evaluations: 601 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:16:42 -3628.432507* 0.0009 FIRE: 1 19:16:42 -3628.432508* 0.0009 FIRE: 2 19:16:42 -3628.432509* 0.0007 FIRE: 3 19:16:42 -3628.432511* 0.0006 FIRE: 4 19:16:43 -3628.432513* 0.0005 FIRE: 5 19:16:43 -3628.432514* 0.0004 FIRE: 6 19:16:43 -3628.432516* 0.0004 FIRE: 7 19:16:43 -3628.432518* 0.0005 FIRE: 8 19:16:43 -3628.432519* 0.0005 FIRE: 9 19:16:43 -3628.432520* 0.0005 FIRE: 10 19:16:43 -3628.432521* 0.0005 FIRE: 11 19:16:43 -3628.432521* 0.0005 FIRE: 12 19:16:43 -3628.432521* 0.0005 FIRE: 13 19:16:43 -3628.432521* 0.0004 FIRE: 14 19:16:43 -3628.432521* 0.0004 FIRE: 15 19:16:43 -3628.432521* 0.0004 FIRE: 16 19:16:43 -3628.432521* 0.0003 FIRE: 17 19:16:43 -3628.432521* 0.0002 FIRE: 18 19:16:43 -3628.432521* 0.0001 FIRE: 19 19:16:43 -3628.432521* 0.0001 FIRE: 20 19:16:43 -3628.432521* 0.0000 Optimization terminated successfully. Current function value: 2.067484 Iterations: 370 Function evaluations: 703 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.0674840838473756 Vacancy Formation Energy (unrelaxed): 2.3569941615692187 Unrelaxed Cell Volume: 9551.908359663745 Relaxed Cell Volume: 9544.625300565685 Relaxation Volume: 7.2830590980593115 Relaxed Cell Vector: [21.212228150636523, -1.1225275706394873e-06, 21.21222754153645, 1.3457338975763193e-07, -4.860612758525686e-07, 21.212227827601666] Unrelaxed Cell Vector: [21.217622376978397, 0.0, 21.217622376978397, 0.0, 0.0, 21.217622376978397] Relaxed Cell: [[ 2.12122282e+01 0.00000000e+00 0.00000000e+00] [-1.12252757e-06 2.12122275e+01 0.00000000e+00] [ 1.34573390e-07 -4.86061276e-07 2.12122278e+01]] Unrelaxed Cell: [[21.21762238 0. 0. ] [ 0. 21.21762238 0. ] [ 0. 0. 21.21762238]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.356994161566945, 2.3569941615678545, 2.3569941615692187] Formation Energy By Size: [2.0664843028171163, 2.0670516932864302, 2.0674840838473756] Relaxation Volume By Size: [7.292623741484022, 7.286070616106372, 7.2830590980593115] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.35699416 2.35699416] Fitting Results: (array([ 2.35699416e+00, -2.69821251e-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: [2.0664843 2.06705169] Fitting Results: (array([ 2.06783108, -0.16834662]), 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: [7.29262374 7.28607062] Fitting Results: (array([7.27706907, 1.9443339 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.35699416 2.35699416] Fitting Results: (array([ 2.35699416e+00, -7.96139359e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.06705169 2.06748408] Fitting Results: (array([ 2.06821949, -0.25224372]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [7.28607062 7.2830591 ] Fitting Results: (array([7.27793715, 1.75682952]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.35699416 2.35699416 2.35699416] Fitting Results: (array([ 2.35699416e+00, -4.22495054e-10]), array([2.3006231e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.0664843 2.06705169 2.06748408] Fitting Results: (array([ 2.0680052 , -0.19269893]), array([5.85154523e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [7.29262374 7.28607062 7.2830591 ] Fitting Results: (array([7.27745823, 1.88990813]), array([2.92280331e-08]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.35699416 2.35699416 2.35699416] Fitting Results: (array([ 2.35699416e+00, -3.61725734e-09, 1.36193159e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.0664843 2.06705169 2.06748408] Fitting Results: (array([ 2.06862669, -0.70220703, 2.1720401 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [7.29262374 7.28607062 7.2830591 ] Fitting Results: (array([7.27884723, 0.75119165, 4.85436415]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.35699416 2.35699416 2.35699416] Fitting Results: (array([ 2.35699416e+00, -2.08290362e-09, 3.19271684e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.0664843 2.06705169 2.06748408] Fitting Results: (array([ 2.06851496, -0.45750474, 5.09181889]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [7.29262374 7.28607062 7.2830591 ] Fitting Results: (array([ 7.2785975 , 1.29808488, 11.37987418]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.35699416 2.35699416 2.35699416] Fitting Results: (array([ 2.35699416e+00, -1.57648926e-09, 1.03462271e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.0664843 2.06705169 2.06748408] Fitting Results: (array([ 2.0684422, -0.3767406, 16.500403 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [7.29262374 7.28607062 7.2830591 ] Fitting Results: (array([ 7.2784349 , 1.47858732, 36.87729551]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[2.3569941615691037, 2.3569941615715395], [2.3569941615701957], [2.3569941615740913], [2.3569941615733914], [2.356994161572936]] Formation Energy Fits By Size: [[2.067831075799224, 2.068219488265992], [2.0680052001649307], [2.068626694884376], [2.0685149586786835], [2.068442201836386]] Relaxation Volume Fits By Size: [[7.277069070257952, 7.277937146105257], [7.277458226552432], [7.278847225622588], [7.278597502686972], [7.278434896017702]] [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" 2.3569941615715395 "source-unit" "eV" "source-std-uncert-value" 1.4378249943547643e-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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000007843484 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "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" 2.068219488265992 "source-unit" "eV" "source-std-uncert-value" 0.0004074603835061688 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.300000007843484 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.277937146105257 "source-unit" "angstrom^3" "source-std-uncert-value" 0.001178112223933352 } "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" [ "bcc" ] } "host-a" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ]