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: Pd fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.8232301473617563] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.29292059 0. 0. ] [ 0. 15.29292059 0. ] [ 0. 0. 15.29292059]] Unrelaxed Cell Vector: [15.292920589447025, 0.0, 15.292920589447025, 0.0, 0.0, 15.292920589447025] Unrelaxed Cell Energy: -2921.7786939464827 Energy of Unrelaxed Cell With Vacancy: -2921.7786939464827 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:37 -2898.952298* 1.3128 FIRE: 1 13:53:37 -2899.077598* 0.2678 FIRE: 2 13:53:37 -2899.034947* 0.9055 FIRE: 3 13:53:37 -2899.065253* 0.6688 FIRE: 4 13:53:37 -2899.095656* 0.2602 FIRE: 5 13:53:37 -2899.097898* 0.2030 FIRE: 6 13:53:37 -2899.098771* 0.1874 FIRE: 7 13:53:37 -2899.100245* 0.1575 FIRE: 8 13:53:38 -2899.101860* 0.1156 FIRE: 9 13:53:38 -2899.103122* 0.0651 FIRE: 10 13:53:38 -2899.103666* 0.0210 FIRE: 11 13:53:38 -2899.103468* 0.0439 FIRE: 12 13:53:38 -2899.103485* 0.0431 FIRE: 13 13:53:38 -2899.103517* 0.0415 FIRE: 14 13:53:38 -2899.103563* 0.0392 FIRE: 15 13:53:38 -2899.103619* 0.0361 FIRE: 16 13:53:38 -2899.103681* 0.0325 FIRE: 17 13:53:38 -2899.103744* 0.0283 FIRE: 18 13:53:38 -2899.103803* 0.0238 FIRE: 19 13:53:38 -2899.103861* 0.0184 FIRE: 20 13:53:39 -2899.103911* 0.0126 FIRE: 21 13:53:39 -2899.103946* 0.0128 FIRE: 22 13:53:39 -2899.103964* 0.0146 FIRE: 23 13:53:39 -2899.103970* 0.0187 FIRE: 24 13:53:39 -2899.103972* 0.0185 FIRE: 25 13:53:39 -2899.103975* 0.0181 FIRE: 26 13:53:39 -2899.103980* 0.0175 FIRE: 27 13:53:39 -2899.103986* 0.0167 FIRE: 28 13:53:39 -2899.103994* 0.0157 FIRE: 29 13:53:39 -2899.104002* 0.0146 FIRE: 30 13:53:39 -2899.104010* 0.0134 FIRE: 31 13:53:39 -2899.104020* 0.0118 FIRE: 32 13:53:39 -2899.104030* 0.0106 FIRE: 33 13:53:40 -2899.104041* 0.0094 FIRE: 34 13:53:40 -2899.104051* 0.0079 FIRE: 35 13:53:40 -2899.104061* 0.0064 FIRE: 36 13:53:40 -2899.104070* 0.0066 FIRE: 37 13:53:40 -2899.104079* 0.0079 FIRE: 38 13:53:40 -2899.104088* 0.0086 FIRE: 39 13:53:40 -2899.104099* 0.0084 FIRE: 40 13:53:40 -2899.104111* 0.0072 FIRE: 41 13:53:40 -2899.104123* 0.0047 FIRE: 42 13:53:40 -2899.104131* 0.0015 FIRE: 43 13:53:40 -2899.104130* 0.0029 FIRE: 44 13:53:40 -2899.104130* 0.0028 FIRE: 45 13:53:40 -2899.104130* 0.0026 FIRE: 46 13:53:40 -2899.104131* 0.0022 FIRE: 47 13:53:40 -2899.104131* 0.0018 FIRE: 48 13:53:40 -2899.104131* 0.0013 FIRE: 49 13:53:40 -2899.104132* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.261105 Iterations: 279 Function evaluations: 537 Current VFE: 11.261105451598269 Energy of Supercell: -2921.7786939464827 Unrelaxed Cell Volume: 3576.6076424148237 Current Relaxed Cell Volume: 3576.0782929427387 Current Relaxation Volume: 0.5293494720849594 Current Cell: [[ 1.52921664e+01 0.00000000e+00 0.00000000e+00] [-2.05158785e-07 1.52921657e+01 0.00000000e+00] [-4.36695501e-07 2.57219294e-07 1.52921661e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:33 -2899.104390* 0.0024 FIRE: 1 13:54:33 -2899.104391* 0.0007 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.261105 Iterations: 141 Function evaluations: 320 Current VFE: 11.2611048766762 Energy of Supercell: -2921.7786939464827 Unrelaxed Cell Volume: 3576.6076424148237 Current Relaxed Cell Volume: 3576.077700897368 Current Relaxation Volume: 0.5299415174558817 Current Cell: [[ 1.52921653e+01 0.00000000e+00 0.00000000e+00] [-2.09637076e-07 1.52921648e+01 0.00000000e+00] [-4.48730110e-07 2.52949557e-07 1.52921656e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:55 -2899.104391* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.261105 Iterations: 127 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:22 -2899.104391* 0.0007 FIRE: 1 13:55:22 -2899.104391* 0.0003 FIRE: 2 13:55:22 -2899.104391* 0.0004 FIRE: 3 13:55:22 -2899.104391* 0.0003 FIRE: 4 13:55:22 -2899.104391* 0.0001 FIRE: 5 13:55:22 -2899.104391* 0.0002 FIRE: 6 13:55:22 -2899.104391* 0.0002 FIRE: 7 13:55:22 -2899.104391* 0.0002 FIRE: 8 13:55:22 -2899.104391* 0.0001 FIRE: 9 13:55:22 -2899.104391* 0.0001 FIRE: 10 13:55:22 -2899.104391* 0.0000 FIRE: 11 13:55:22 -2899.104391* 0.0000 FIRE: 12 13:55:22 -2899.104391* 0.0000 FIRE: 13 13:55:22 -2899.104391* 0.0000 FIRE: 14 13:55:22 -2899.104391* 0.0000 FIRE: 15 13:55:22 -2899.104391* 0.0000 FIRE: 16 13:55:22 -2899.104391* 0.0000 FIRE: 17 13:55:23 -2899.104391* 0.0000 FIRE: 18 13:55:23 -2899.104391* 0.0000 FIRE: 19 13:55:23 -2899.104391* 0.0000 FIRE: 20 13:55:23 -2899.104391* 0.0000 Optimization terminated successfully. Current function value: 11.261105 Iterations: 173 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 11.261104707989034 Vacancy Formation Energy (unrelaxed): 11.413198023198674 Unrelaxed Cell Volume: 3576.6076424148237 Relaxed Cell Volume: 3576.077700897368 Relaxation Volume: 0.5299415174558817 Relaxed Cell Vector: [15.292164883359323, -2.1433227533247592e-07, 15.292164732192752, -4.5875546563819345e-07, 2.48619224935127e-07, 15.29216566722609] Unrelaxed Cell Vector: [15.292920589447025, 0.0, 15.292920589447025, 0.0, 0.0, 15.292920589447025] Relaxed Cell: [[ 1.52921649e+01 0.00000000e+00 0.00000000e+00] [-2.14332275e-07 1.52921647e+01 0.00000000e+00] [-4.58755466e-07 2.48619225e-07 1.52921657e+01]] Unrelaxed Cell: [[15.29292059 0. 0. ] [ 0. 15.29292059 0. ] [ 0. 0. 15.29292059]] Supercell Size: 5 Unrelaxed Cell: [[19.11615074 0. 0. ] [ 0. 19.11615074 0. ] [ 0. 0. 19.11615074]] Unrelaxed Cell Vector: [19.11615073680878, 0.0, 19.11615073680878, 0.0, 0.0, 19.11615073680878] Unrelaxed Cell Energy: -5706.599011612847 Energy of Unrelaxed Cell With Vacancy: -5706.599011612847 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:41 -5683.772616* 1.3128 FIRE: 1 13:55:41 -5683.897942* 0.2679 FIRE: 2 13:55:41 -5683.855391* 0.9054 FIRE: 3 13:55:41 -5683.885735* 0.6687 FIRE: 4 13:55:41 -5683.916124* 0.2602 FIRE: 5 13:55:41 -5683.918163* 0.2034 FIRE: 6 13:55:41 -5683.919038* 0.1878 FIRE: 7 13:55:41 -5683.920521* 0.1577 FIRE: 8 13:55:41 -5683.922163* 0.1157 FIRE: 9 13:55:41 -5683.923478* 0.0652 FIRE: 10 13:55:41 -5683.924107* 0.0221 FIRE: 11 13:55:41 -5683.924013* 0.0424 FIRE: 12 13:55:41 -5683.924031* 0.0416 FIRE: 13 13:55:42 -5683.924064* 0.0401 FIRE: 14 13:55:42 -5683.924111* 0.0379 FIRE: 15 13:55:42 -5683.924169* 0.0350 FIRE: 16 13:55:42 -5683.924233* 0.0315 FIRE: 17 13:55:42 -5683.924300* 0.0275 FIRE: 18 13:55:42 -5683.924365* 0.0232 FIRE: 19 13:55:42 -5683.924431* 0.0181 FIRE: 20 13:55:42 -5683.924492* 0.0126 FIRE: 21 13:55:42 -5683.924544* 0.0140 FIRE: 22 13:55:42 -5683.924585* 0.0160 FIRE: 23 13:55:42 -5683.924619* 0.0180 FIRE: 24 13:55:42 -5683.924655* 0.0229 FIRE: 25 13:55:42 -5683.924705* 0.0252 FIRE: 26 13:55:42 -5683.924772* 0.0242 FIRE: 27 13:55:42 -5683.924850* 0.0194 FIRE: 28 13:55:42 -5683.924913* 0.0107 FIRE: 29 13:55:42 -5683.924934* 0.0068 FIRE: 30 13:55:42 -5683.924936* 0.0066 FIRE: 31 13:55:42 -5683.924938* 0.0060 FIRE: 32 13:55:42 -5683.924941* 0.0053 FIRE: 33 13:55:42 -5683.924945* 0.0044 FIRE: 34 13:55:42 -5683.924948* 0.0033 FIRE: 35 13:55:42 -5683.924951* 0.0022 FIRE: 36 13:55:42 -5683.924953* 0.0019 FIRE: 37 13:55:42 -5683.924955* 0.0023 FIRE: 38 13:55:42 -5683.924957* 0.0025 FIRE: 39 13:55:42 -5683.924958* 0.0025 FIRE: 40 13:55:42 -5683.924961* 0.0027 FIRE: 41 13:55:42 -5683.924963* 0.0024 FIRE: 42 13:55:42 -5683.924966* 0.0018 FIRE: 43 13:55:42 -5683.924968* 0.0017 FIRE: 44 13:55:42 -5683.924968* 0.0023 FIRE: 45 13:55:42 -5683.924969* 0.0022 FIRE: 46 13:55:42 -5683.924969* 0.0021 FIRE: 47 13:55:42 -5683.924969* 0.0019 FIRE: 48 13:55:42 -5683.924970* 0.0017 FIRE: 49 13:55:42 -5683.924970* 0.0014 FIRE: 50 13:55:43 -5683.924970* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260710 Iterations: 263 Function evaluations: 490 Current VFE: 11.260710363092585 Energy of Supercell: -5706.599011612847 Unrelaxed Cell Volume: 6985.561801591457 Current Relaxed Cell Volume: 6985.03217181279 Current Relaxation Volume: 0.5296297786671857 Current Cell: [[ 1.91156674e+01 0.00000000e+00 0.00000000e+00] [-8.45421182e-07 1.91156678e+01 0.00000000e+00] [-2.37699218e-07 5.09212244e-07 1.91156677e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:40 -5683.925103* 0.0012 FIRE: 1 13:56:40 -5683.925104* 0.0005 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260710 Iterations: 134 Function evaluations: 306 Current VFE: 11.26070982390047 Energy of Supercell: -5706.599011612847 Unrelaxed Cell Volume: 6985.561801591457 Current Relaxed Cell Volume: 6985.032326353617 Current Relaxation Volume: 0.5294752378404155 Current Cell: [[ 1.91156676e+01 0.00000000e+00 0.00000000e+00] [-8.67944453e-07 1.91156680e+01 0.00000000e+00] [-2.33451671e-07 5.22297823e-07 1.91156677e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:57:19 -5683.925104* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260710 Iterations: 115 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:57:45 -5683.925104* 0.0005 FIRE: 1 13:57:45 -5683.925104* 0.0004 FIRE: 2 13:57:45 -5683.925104* 0.0002 FIRE: 3 13:57:45 -5683.925104* 0.0003 FIRE: 4 13:57:45 -5683.925104* 0.0003 FIRE: 5 13:57:45 -5683.925104* 0.0003 FIRE: 6 13:57:45 -5683.925105* 0.0002 FIRE: 7 13:57:45 -5683.925105* 0.0001 FIRE: 8 13:57:46 -5683.925105* 0.0001 FIRE: 9 13:57:46 -5683.925105* 0.0001 FIRE: 10 13:57:46 -5683.925105* 0.0001 FIRE: 11 13:57:46 -5683.925105* 0.0001 FIRE: 12 13:57:46 -5683.925105* 0.0001 FIRE: 13 13:57:46 -5683.925105* 0.0000 FIRE: 14 13:57:46 -5683.925105* 0.0000 FIRE: 15 13:57:46 -5683.925105* 0.0000 FIRE: 16 13:57:46 -5683.925105* 0.0000 FIRE: 17 13:57:46 -5683.925105* 0.0000 FIRE: 18 13:57:46 -5683.925105* 0.0000 FIRE: 19 13:57:46 -5683.925105* 0.0000 FIRE: 20 13:57:46 -5683.925105* 0.0000 Optimization terminated successfully. Current function value: 11.260709 Iterations: 153 Function evaluations: 378 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 11.26070903830805 Vacancy Formation Energy (unrelaxed): 11.413198023221412 Unrelaxed Cell Volume: 6985.561801591457 Relaxed Cell Volume: 6985.032326353617 Relaxation Volume: 0.5294752378404155 Relaxed Cell Vector: [19.11566715939557, -8.871507794366243e-07, 19.115667121980387, -2.3305640802761252e-07, 5.35614710172039e-07, 19.115667206786576] Unrelaxed Cell Vector: [19.11615073680878, 0.0, 19.11615073680878, 0.0, 0.0, 19.11615073680878] Relaxed Cell: [[ 1.91156672e+01 0.00000000e+00 0.00000000e+00] [-8.87150779e-07 1.91156671e+01 0.00000000e+00] [-2.33056408e-07 5.35614710e-07 1.91156672e+01]] Unrelaxed Cell: [[19.11615074 0. 0. ] [ 0. 19.11615074 0. ] [ 0. 0. 19.11615074]] Supercell Size: 6 Unrelaxed Cell: [[22.93938088 0. 0. ] [ 0. 22.93938088 0. ] [ 0. 0. 22.93938088]] Unrelaxed Cell Vector: [22.93938088417054, 0.0, 22.93938088417054, 0.0, 0.0, 22.93938088417054] Unrelaxed Cell Energy: -9861.003092062885 Energy of Unrelaxed Cell With Vacancy: -9861.003092062885 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:26 -9838.176696* 1.3128 FIRE: 1 13:58:26 -9838.302022* 0.2679 FIRE: 2 13:58:26 -9838.259472* 0.9054 FIRE: 3 13:58:27 -9838.289817* 0.6687 FIRE: 4 13:58:27 -9838.320211* 0.2602 FIRE: 5 13:58:27 -9838.322267* 0.2034 FIRE: 6 13:58:27 -9838.323142* 0.1877 FIRE: 7 13:58:27 -9838.324625* 0.1577 FIRE: 8 13:58:27 -9838.326265* 0.1157 FIRE: 9 13:58:27 -9838.327574* 0.0652 FIRE: 10 13:58:27 -9838.328192* 0.0219 FIRE: 11 13:58:27 -9838.328083* 0.0424 FIRE: 12 13:58:27 -9838.328101* 0.0417 FIRE: 13 13:58:27 -9838.328134* 0.0401 FIRE: 14 13:58:27 -9838.328182* 0.0379 FIRE: 15 13:58:27 -9838.328240* 0.0350 FIRE: 16 13:58:27 -9838.328305* 0.0315 FIRE: 17 13:58:27 -9838.328372* 0.0275 FIRE: 18 13:58:28 -9838.328438* 0.0232 FIRE: 19 13:58:28 -9838.328505* 0.0181 FIRE: 20 13:58:28 -9838.328568* 0.0126 FIRE: 21 13:58:28 -9838.328623* 0.0137 FIRE: 22 13:58:28 -9838.328667* 0.0158 FIRE: 23 13:58:28 -9838.328706* 0.0179 FIRE: 24 13:58:28 -9838.328748* 0.0228 FIRE: 25 13:58:28 -9838.328806* 0.0251 FIRE: 26 13:58:28 -9838.328884* 0.0241 FIRE: 27 13:58:28 -9838.328976* 0.0193 FIRE: 28 13:58:28 -9838.329059* 0.0106 FIRE: 29 13:58:28 -9838.329104* 0.0069 FIRE: 30 13:58:28 -9838.329111* 0.0120 FIRE: 31 13:58:28 -9838.329115* 0.0114 FIRE: 32 13:58:29 -9838.329121* 0.0102 FIRE: 33 13:58:29 -9838.329130* 0.0085 FIRE: 34 13:58:29 -9838.329139* 0.0063 FIRE: 35 13:58:29 -9838.329146* 0.0039 FIRE: 36 13:58:29 -9838.329152* 0.0023 FIRE: 37 13:58:29 -9838.329154* 0.0023 FIRE: 38 13:58:29 -9838.329155* 0.0040 FIRE: 39 13:58:29 -9838.329155* 0.0040 FIRE: 40 13:58:29 -9838.329155* 0.0039 FIRE: 41 13:58:29 -9838.329156* 0.0037 FIRE: 42 13:58:29 -9838.329156* 0.0035 FIRE: 43 13:58:29 -9838.329157* 0.0032 FIRE: 44 13:58:29 -9838.329158* 0.0029 FIRE: 45 13:58:29 -9838.329159* 0.0025 FIRE: 46 13:58:29 -9838.329160* 0.0021 FIRE: 47 13:58:29 -9838.329161* 0.0019 FIRE: 48 13:58:29 -9838.329162* 0.0018 FIRE: 49 13:58:29 -9838.329163* 0.0017 FIRE: 50 13:58:29 -9838.329164* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260653 Iterations: 293 Function evaluations: 543 Current VFE: 11.260652838838723 Energy of Supercell: -9861.003092062885 Unrelaxed Cell Volume: 12071.050793150027 Current Relaxed Cell Volume: 12070.52184744186 Current Relaxation Volume: 0.5289457081671571 Current Cell: [[2.29390454e+01 0.00000000e+00 0.00000000e+00] [6.03660698e-07 2.29390461e+01 0.00000000e+00] [5.61927143e-08 9.40907386e-07 2.29390460e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:59:36 -9838.329241* 0.0015 FIRE: 1 13:59:36 -9838.329245* 0.0012 FIRE: 2 13:59:36 -9838.329251* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260643 Iterations: 130 Function evaluations: 308 Current VFE: 11.260643477195117 Energy of Supercell: -9861.003092062885 Unrelaxed Cell Volume: 12071.050793150027 Current Relaxed Cell Volume: 12070.521748442774 Current Relaxation Volume: 0.5290447072529787 Current Cell: [[2.29390460e+01 0.00000000e+00 0.00000000e+00] [6.22537107e-07 2.29390456e+01 0.00000000e+00] [5.65431426e-08 9.46799606e-07 2.29390457e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:00:13 -9838.329251* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260643 Iterations: 104 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:00:47 -9838.329251* 0.0009 FIRE: 1 14:00:47 -9838.329252* 0.0007 FIRE: 2 14:00:47 -9838.329255* 0.0008 FIRE: 3 14:00:47 -9838.329258* 0.0005 FIRE: 4 14:00:47 -9838.329259* 0.0004 FIRE: 5 14:00:47 -9838.329259* 0.0005 FIRE: 6 14:00:47 -9838.329259* 0.0003 FIRE: 7 14:00:47 -9838.329259* 0.0002 FIRE: 8 14:00:47 -9838.329259* 0.0003 FIRE: 9 14:00:47 -9838.329259* 0.0002 FIRE: 10 14:00:47 -9838.329259* 0.0002 FIRE: 11 14:00:47 -9838.329259* 0.0001 FIRE: 12 14:00:47 -9838.329259* 0.0001 FIRE: 13 14:00:47 -9838.329259* 0.0001 FIRE: 14 14:00:47 -9838.329259* 0.0001 FIRE: 15 14:00:47 -9838.329259* 0.0001 FIRE: 16 14:00:47 -9838.329259* 0.0001 FIRE: 17 14:00:47 -9838.329260* 0.0001 FIRE: 18 14:00:47 -9838.329260* 0.0001 FIRE: 19 14:00:47 -9838.329260* 0.0001 FIRE: 20 14:00:47 -9838.329260* 0.0001 Optimization terminated successfully. Current function value: 11.260634 Iterations: 158 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 11.260634490736265 Vacancy Formation Energy (unrelaxed): 11.413198023226869 Unrelaxed Cell Volume: 12071.050793150027 Relaxed Cell Volume: 12070.521748442774 Relaxation Volume: 0.5290447072529787 Relaxed Cell Vector: [22.939044793855402, 6.401897427142204e-07, 22.939045990588696, 5.515546386546852e-08, 9.73451984587126e-07, 22.939045016570386] Unrelaxed Cell Vector: [22.93938088417054, 0.0, 22.93938088417054, 0.0, 0.0, 22.93938088417054] Relaxed Cell: [[2.29390448e+01 0.00000000e+00 0.00000000e+00] [6.40189743e-07 2.29390460e+01 0.00000000e+00] [5.51554639e-08 9.73451985e-07 2.29390450e+01]] Unrelaxed Cell: [[22.93938088 0. 0. ] [ 0. 22.93938088 0. ] [ 0. 0. 22.93938088]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [11.413198023198674, 11.413198023221412, 11.413198023226869] Formation Energy By Size: [11.261104707989034, 11.26070903830805, 11.260634490736265] Relaxation Volume By Size: [0.5299415174558817, 0.5294752378404155, 0.5290447072529787] [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: [11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -2.98229029e-09]), 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: [11.26110471 11.26070904] Fitting Results: (array([11.26029391, 0.05189111]), 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: [0.52994152 0.52947524] Fitting Results: (array([0.52898603, 0.06115142]), 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: [11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -1.61967286e-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: [11.26070904 11.26063449] Fitting Results: (array([11.26053209, 0.02211851]), 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: [0.52947524 0.52904471] Fitting Results: (array([0.52845332, 0.12773984]), 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: [11.41319802 11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -2.63541217e-09]), array([6.44310572e-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: [11.26110471 11.26070904 11.26063449] Fitting Results: (array([11.26039866, 0.04432 ]), array([3.07471966e-09]), 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: [0.52994152 0.52947524 0.52904471] Fitting Results: (array([0.52875174, 0.07808472]), array([1.5380468e-08]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [11.41319802 11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, 4.29184499e-09, -2.40490031e-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: [11.26110471 11.26070904 11.26063449] Fitting Results: (array([11.26072453, -0.10700701, 0.52535421]), 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: [0.52994152 0.52947524 0.52904471] Fitting Results: (array([ 0.52802292, 0.41653779, -1.17499015]), 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: [11.41319802 11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, 1.02083177e-09, -4.64868718e-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: [11.26110471 11.26070904 11.26063449] Fitting Results: (array([11.26066848, -0.03555122, 1.01551293]), 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: [0.52994152 0.52947524 0.52904471] Fitting Results: (array([ 0.52814827, 0.25672208, -2.27126323]), 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: [11.41319802 11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -5.36393081e-11, -1.23951475e-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: [11.26110471 11.26070904 11.26063449] Fitting Results: (array([11.26063238, -0.01207923, 2.7077392 ]), 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: [0.52994152 0.52947524 0.52904471] Fitting Results: (array([ 0.52822902, 0.20422541, -6.05604153]), 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: [[11.413198023245265, 11.413198023234367], [11.413198023240469], [11.41319802322556], [11.413198023228128], [11.413198023229773]] Formation Energy Fits By Size: [[11.26029390946242, 11.26053209022557], [11.260398663985615], [11.260724527663351], [11.260668483903471], [11.260632376862683]] Relaxation Volume Fits By Size: [[0.5289860264405818, 0.5284533190834227], [0.5287517358771345], [0.5280229197617443], [0.5281482654144203], [0.5282290212488292]] [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" 11.413198023234367 "source-unit" "eV" "source-std-uncert-value" 8.986458851727315e-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" 3.8232301473617563 "source-unit" "angstrom" } "host-b" { "source-value" 3.8232301473617563 "source-unit" "angstrom" } "host-c" { "source-value" 3.8232301473617563 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 11.413198023234171 "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" 3.8232301473617563 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8232301473617563 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8232301473617563 "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" [ "Pd" ] } } { "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" 11.26053209022557 "source-unit" "eV" "source-std-uncert-value" 0.00019264714869985476 } "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" 3.8232301473617563 "source-unit" "angstrom" } "host-b" { "source-value" 3.8232301473617563 "source-unit" "angstrom" } "host-c" { "source-value" 3.8232301473617563 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 11.413198023234171 "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" 3.8232301473617563 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8232301473617563 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8232301473617563 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.5284533190834227 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0008804650825611096 } "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" 3.8232301473617563 "source-unit" "angstrom" } "host-b" { "source-value" 3.8232301473617563 "source-unit" "angstrom" } "host-c" { "source-value" 3.8232301473617563 "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" [ "Pd" ] } } ]