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 EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 [3.9211406409740452] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68456256 0. 0. ] [ 0. 15.68456256 0. ] [ 0. 0. 15.68456256]] Unrelaxed Cell Vector: [15.684562563896181, 0.0, 15.684562563896181, 0.0, 0.0, 15.684562563896181] Unrelaxed Cell Energy: -1330.8445696555484 Energy of Unrelaxed Cell With Vacancy: -1330.8445696555484 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:30 -1323.655916* 0.4197 FIRE: 1 13:53:30 -1323.682335* 0.3529 FIRE: 2 13:53:30 -1323.718831* 0.2300 FIRE: 3 13:53:30 -1323.743614* 0.0717 FIRE: 4 13:53:30 -1323.744832* 0.0891 FIRE: 5 13:53:30 -1323.745522* 0.0845 FIRE: 6 13:53:30 -1323.746770* 0.0755 FIRE: 7 13:53:30 -1323.748339* 0.0626 FIRE: 8 13:53:30 -1323.749933* 0.0465 FIRE: 9 13:53:30 -1323.751258* 0.0279 FIRE: 10 13:53:30 -1323.752084* 0.0136 FIRE: 11 13:53:30 -1323.752313* 0.0116 FIRE: 12 13:53:30 -1323.752319* 0.0115 FIRE: 13 13:53:30 -1323.752329* 0.0112 FIRE: 14 13:53:30 -1323.752345* 0.0109 FIRE: 15 13:53:30 -1323.752365* 0.0104 FIRE: 16 13:53:30 -1323.752388* 0.0098 FIRE: 17 13:53:30 -1323.752414* 0.0092 FIRE: 18 13:53:30 -1323.752442* 0.0084 FIRE: 19 13:53:30 -1323.752474* 0.0075 FIRE: 20 13:53:30 -1323.752509* 0.0064 FIRE: 21 13:53:30 -1323.752546* 0.0051 FIRE: 22 13:53:30 -1323.752583* 0.0037 FIRE: 23 13:53:30 -1323.752617* 0.0036 FIRE: 24 13:53:30 -1323.752645* 0.0038 FIRE: 25 13:53:30 -1323.752666* 0.0037 FIRE: 26 13:53:30 -1323.752680* 0.0037 FIRE: 27 13:53:30 -1323.752686* 0.0032 FIRE: 28 13:53:30 -1323.752687* 0.0031 FIRE: 29 13:53:30 -1323.752688* 0.0030 FIRE: 30 13:53:30 -1323.752690* 0.0028 FIRE: 31 13:53:30 -1323.752692* 0.0026 FIRE: 32 13:53:30 -1323.752695* 0.0023 FIRE: 33 13:53:30 -1323.752697* 0.0020 FIRE: 34 13:53:30 -1323.752699* 0.0017 FIRE: 35 13:53:30 -1323.752702* 0.0013 FIRE: 36 13:53:30 -1323.752703* 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.890034 Iterations: 285 Function evaluations: 542 Current VFE: 1.890033709690215 Energy of Supercell: -1330.8445696555484 Unrelaxed Cell Volume: 3858.488700055163 Current Relaxed Cell Volume: 3855.2630205547603 Current Relaxation Volume: 3.225679500402748 Current Cell: [[1.56801903e+01 0.00000000e+00 0.00000000e+00] [1.36212621e-05 1.56801910e+01 0.00000000e+00] [2.89400554e-05 3.63560023e-05 1.56801905e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:33 -1323.755924* 0.0027 FIRE: 1 13:53:33 -1323.755926* 0.0024 FIRE: 2 13:53:33 -1323.755929* 0.0018 FIRE: 3 13:53:33 -1323.755931* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.890027 Iterations: 255 Function evaluations: 482 Current VFE: 1.8900273166354964 Energy of Supercell: -1330.8445696555484 Unrelaxed Cell Volume: 3858.488700055163 Current Relaxed Cell Volume: 3855.2588774014685 Current Relaxation Volume: 3.229822653694555 Current Cell: [[1.56801850e+01 0.00000000e+00 0.00000000e+00] [2.46946992e-05 1.56801852e+01 0.00000000e+00] [6.63810147e-06 4.38693523e-06 1.56801848e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:36 -1323.755931* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.890027 Iterations: 159 Function evaluations: 351 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:41 -1323.755931* 0.0010 FIRE: 1 13:53:41 -1323.755931* 0.0009 FIRE: 2 13:53:41 -1323.755931* 0.0007 FIRE: 3 13:53:41 -1323.755932* 0.0004 FIRE: 4 13:53:41 -1323.755932* 0.0001 FIRE: 5 13:53:41 -1323.755932* 0.0002 FIRE: 6 13:53:41 -1323.755932* 0.0002 FIRE: 7 13:53:41 -1323.755932* 0.0002 FIRE: 8 13:53:41 -1323.755932* 0.0002 FIRE: 9 13:53:41 -1323.755932* 0.0001 FIRE: 10 13:53:41 -1323.755932* 0.0001 FIRE: 11 13:53:41 -1323.755932* 0.0001 FIRE: 12 13:53:41 -1323.755932* 0.0000 FIRE: 13 13:53:41 -1323.755932* 0.0000 FIRE: 14 13:53:41 -1323.755932* 0.0000 FIRE: 15 13:53:41 -1323.755932* 0.0000 FIRE: 16 13:53:41 -1323.755932* 0.0000 FIRE: 17 13:53:41 -1323.755932* 0.0000 FIRE: 18 13:53:41 -1323.755932* 0.0000 FIRE: 19 13:53:41 -1323.755932* 0.0000 FIRE: 20 13:53:41 -1323.755932* 0.0000 Optimization terminated successfully. Current function value: 1.890026 Iterations: 271 Function evaluations: 578 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8900259655936225 Vacancy Formation Energy (unrelaxed): 1.9900419447710647 Unrelaxed Cell Volume: 3858.488700055163 Relaxed Cell Volume: 3855.2588774014685 Relaxation Volume: 3.229822653694555 Relaxed Cell Vector: [15.680181091027574, 1.1967966416732702e-06, 15.680181088455155, 8.576352578642825e-06, 7.0270627645055855e-06, 15.680181155863707] Unrelaxed Cell Vector: [15.684562563896181, 0.0, 15.684562563896181, 0.0, 0.0, 15.684562563896181] Relaxed Cell: [[1.56801811e+01 0.00000000e+00 0.00000000e+00] [1.19679664e-06 1.56801811e+01 0.00000000e+00] [8.57635258e-06 7.02706276e-06 1.56801812e+01]] Unrelaxed Cell: [[15.68456256 0. 0. ] [ 0. 15.68456256 0. ] [ 0. 0. 15.68456256]] Supercell Size: 5 Unrelaxed Cell: [[19.6057032 0. 0. ] [ 0. 19.6057032 0. ] [ 0. 0. 19.6057032]] Unrelaxed Cell Vector: [19.605703204870228, 0.0, 19.605703204870228, 0.0, 0.0, 19.605703204870228] Unrelaxed Cell Energy: -2599.3058001088534 Energy of Unrelaxed Cell With Vacancy: -2599.3058001088534 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:48 -2592.117147* 0.4197 FIRE: 1 13:53:48 -2592.143565* 0.3529 FIRE: 2 13:53:48 -2592.180088* 0.2301 FIRE: 3 13:53:48 -2592.205011* 0.0720 FIRE: 4 13:53:48 -2592.206676* 0.0881 FIRE: 5 13:53:48 -2592.207397* 0.0834 FIRE: 6 13:53:48 -2592.208705* 0.0744 FIRE: 7 13:53:48 -2592.210358* 0.0615 FIRE: 8 13:53:48 -2592.212054* 0.0452 FIRE: 9 13:53:48 -2592.213496* 0.0278 FIRE: 10 13:53:48 -2592.214451* 0.0150 FIRE: 11 13:53:48 -2592.214824* 0.0126 FIRE: 12 13:53:48 -2592.214706* 0.0301 FIRE: 13 13:53:48 -2592.214726* 0.0297 FIRE: 14 13:53:48 -2592.214767* 0.0289 FIRE: 15 13:53:48 -2592.214824* 0.0277 FIRE: 16 13:53:48 -2592.214896* 0.0261 FIRE: 17 13:53:48 -2592.214977* 0.0242 FIRE: 18 13:53:48 -2592.215065* 0.0219 FIRE: 19 13:53:48 -2592.215153* 0.0193 FIRE: 20 13:53:48 -2592.215246* 0.0162 FIRE: 21 13:53:48 -2592.215338* 0.0125 FIRE: 22 13:53:48 -2592.215419* 0.0083 FIRE: 23 13:53:48 -2592.215479* 0.0040 FIRE: 24 13:53:48 -2592.215512* 0.0054 FIRE: 25 13:53:48 -2592.215521* 0.0075 FIRE: 26 13:53:48 -2592.215523* 0.0074 FIRE: 27 13:53:48 -2592.215527* 0.0073 FIRE: 28 13:53:48 -2592.215533* 0.0070 FIRE: 29 13:53:48 -2592.215540* 0.0067 FIRE: 30 13:53:48 -2592.215548* 0.0063 FIRE: 31 13:53:48 -2592.215557* 0.0058 FIRE: 32 13:53:48 -2592.215567* 0.0053 FIRE: 33 13:53:48 -2592.215577* 0.0046 FIRE: 34 13:53:48 -2592.215589* 0.0039 FIRE: 35 13:53:48 -2592.215600* 0.0030 FIRE: 36 13:53:48 -2592.215611* 0.0020 FIRE: 37 13:53:48 -2592.215621* 0.0017 FIRE: 38 13:53:48 -2592.215628* 0.0019 FIRE: 39 13:53:48 -2592.215633* 0.0028 FIRE: 40 13:53:48 -2592.215636* 0.0034 FIRE: 41 13:53:48 -2592.215640* 0.0036 FIRE: 42 13:53:48 -2592.215645* 0.0033 FIRE: 43 13:53:48 -2592.215649* 0.0024 FIRE: 44 13:53:48 -2592.215651* 0.0012 FIRE: 45 13:53:48 -2592.215651* 0.0012 FIRE: 46 13:53:48 -2592.215651* 0.0011 FIRE: 47 13:53:48 -2592.215651* 0.0011 FIRE: 48 13:53:48 -2592.215652* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889880 Iterations: 356 Function evaluations: 652 Current VFE: 1.8898799553944627 Energy of Supercell: -2599.3058001088534 Unrelaxed Cell Volume: 7536.110742295233 Current Relaxed Cell Volume: 7532.886128337157 Current Relaxation Volume: 3.224613958075679 Current Cell: [[1.96029069e+01 0.00000000e+00 0.00000000e+00] [3.93619304e-05 1.96029063e+01 0.00000000e+00] [5.04511401e-05 4.00070853e-05 1.96029062e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:00 -2592.217309* 0.0025 FIRE: 1 13:54:00 -2592.217310* 0.0020 FIRE: 2 13:54:00 -2592.217311* 0.0013 FIRE: 3 13:54:00 -2592.217312* 0.0004 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889876 Iterations: 311 Function evaluations: 587 Current VFE: 1.8898764583327647 Energy of Supercell: -2599.3058001088534 Unrelaxed Cell Volume: 7536.110742295233 Current Relaxed Cell Volume: 7532.8839269004275 Current Relaxation Volume: 3.2268153948052714 Current Cell: [[1.96029045e+01 0.00000000e+00 0.00000000e+00] [3.91166848e-09 1.96029048e+01 0.00000000e+00] [1.65519370e-07 4.85194501e-07 1.96029044e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:10 -2592.217312* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889876 Iterations: 100 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:13 -2592.217312* 0.0004 FIRE: 1 13:54:13 -2592.217312* 0.0003 FIRE: 2 13:54:13 -2592.217312* 0.0003 FIRE: 3 13:54:13 -2592.217313* 0.0002 FIRE: 4 13:54:13 -2592.217313* 0.0002 FIRE: 5 13:54:13 -2592.217313* 0.0001 FIRE: 6 13:54:13 -2592.217313* 0.0002 FIRE: 7 13:54:13 -2592.217313* 0.0002 FIRE: 8 13:54:13 -2592.217313* 0.0002 FIRE: 9 13:54:13 -2592.217313* 0.0001 FIRE: 10 13:54:13 -2592.217313* 0.0001 FIRE: 11 13:54:13 -2592.217313* 0.0001 FIRE: 12 13:54:13 -2592.217313* 0.0001 FIRE: 13 13:54:13 -2592.217313* 0.0000 FIRE: 14 13:54:14 -2592.217313* 0.0000 FIRE: 15 13:54:14 -2592.217313* 0.0000 FIRE: 16 13:54:14 -2592.217313* 0.0000 FIRE: 17 13:54:14 -2592.217313* 0.0000 FIRE: 18 13:54:14 -2592.217313* 0.0000 FIRE: 19 13:54:14 -2592.217313* 0.0000 FIRE: 20 13:54:14 -2592.217313* 0.0000 Optimization terminated successfully. Current function value: 1.889876 Iterations: 148 Function evaluations: 377 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.889875691898851 Vacancy Formation Energy (unrelaxed): 1.990041944773111 Unrelaxed Cell Volume: 7536.110742295233 Relaxed Cell Volume: 7532.8839269004275 Relaxation Volume: 3.2268153948052714 Relaxed Cell Vector: [19.602904601854927, 3.934963515556179e-09, 19.60290420509848, 1.6706192144193067e-07, 4.935442710224503e-07, 19.602904323965113] Unrelaxed Cell Vector: [19.605703204870228, 0.0, 19.605703204870228, 0.0, 0.0, 19.605703204870228] Relaxed Cell: [[1.96029046e+01 0.00000000e+00 0.00000000e+00] [3.93496352e-09 1.96029042e+01 0.00000000e+00] [1.67061921e-07 4.93544271e-07 1.96029043e+01]] Unrelaxed Cell: [[19.6057032 0. 0. ] [ 0. 19.6057032 0. ] [ 0. 0. 19.6057032]] Supercell Size: 6 Unrelaxed Cell: [[23.52684385 0. 0. ] [ 0. 23.52684385 0. ] [ 0. 0. 23.52684385]] Unrelaxed Cell Vector: [23.526843845844272, 0.0, 23.526843845844272, 0.0, 0.0, 23.526843845844272] Unrelaxed Cell Energy: -4491.60042258798 Energy of Unrelaxed Cell With Vacancy: -4491.60042258798 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:21 -4484.411769* 0.4197 FIRE: 1 13:54:21 -4484.438188* 0.3529 FIRE: 2 13:54:21 -4484.474713* 0.2301 FIRE: 3 13:54:21 -4484.499649* 0.0720 FIRE: 4 13:54:21 -4484.501377* 0.0880 FIRE: 5 13:54:21 -4484.502105* 0.0834 FIRE: 6 13:54:21 -4484.503429* 0.0743 FIRE: 7 13:54:21 -4484.505106* 0.0613 FIRE: 8 13:54:21 -4484.506836* 0.0451 FIRE: 9 13:54:21 -4484.508322* 0.0280 FIRE: 10 13:54:21 -4484.509333* 0.0154 FIRE: 11 13:54:21 -4484.509779* 0.0127 FIRE: 12 13:54:21 -4484.509757* 0.0303 FIRE: 13 13:54:21 -4484.509779* 0.0299 FIRE: 14 13:54:21 -4484.509823* 0.0291 FIRE: 15 13:54:21 -4484.509886* 0.0279 FIRE: 16 13:54:21 -4484.509965* 0.0263 FIRE: 17 13:54:21 -4484.510056* 0.0244 FIRE: 18 13:54:21 -4484.510154* 0.0221 FIRE: 19 13:54:21 -4484.510255* 0.0196 FIRE: 20 13:54:21 -4484.510364* 0.0166 FIRE: 21 13:54:21 -4484.510475* 0.0129 FIRE: 22 13:54:21 -4484.510580* 0.0088 FIRE: 23 13:54:21 -4484.510670* 0.0057 FIRE: 24 13:54:21 -4484.510738* 0.0059 FIRE: 25 13:54:21 -4484.510787* 0.0080 FIRE: 26 13:54:21 -4484.510828* 0.0094 FIRE: 27 13:54:21 -4484.510872* 0.0107 FIRE: 28 13:54:21 -4484.510927* 0.0113 FIRE: 29 13:54:21 -4484.510985* 0.0098 FIRE: 30 13:54:21 -4484.511019* 0.0062 FIRE: 31 13:54:21 -4484.510997* 0.0037 FIRE: 32 13:54:21 -4484.510999* 0.0036 FIRE: 33 13:54:21 -4484.511003* 0.0034 FIRE: 34 13:54:21 -4484.511008* 0.0032 FIRE: 35 13:54:21 -4484.511015* 0.0028 FIRE: 36 13:54:21 -4484.511022* 0.0024 FIRE: 37 13:54:21 -4484.511029* 0.0020 FIRE: 38 13:54:21 -4484.511036* 0.0018 FIRE: 39 13:54:21 -4484.511043* 0.0017 FIRE: 40 13:54:21 -4484.511049* 0.0016 FIRE: 41 13:54:21 -4484.511055* 0.0014 FIRE: 42 13:54:21 -4484.511059* 0.0011 FIRE: 43 13:54:21 -4484.511062* 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889790 Iterations: 398 Function evaluations: 712 Current VFE: 1.889790200083553 Energy of Supercell: -4491.60042258798 Unrelaxed Cell Volume: 13022.399362686172 Current Relaxed Cell Volume: 13019.178415955266 Current Relaxation Volume: 3.22094673090578 Current Cell: [[ 2.35249035e+01 0.00000000e+00 0.00000000e+00] [ 2.15171509e-05 2.35249044e+01 0.00000000e+00] [-3.22382931e-05 -3.40130451e-05 2.35249041e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:36 -4484.512021* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889790 Iterations: 268 Function evaluations: 503 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:54 -4484.512021* 0.0009 FIRE: 1 13:54:54 -4484.512022* 0.0008 FIRE: 2 13:54:54 -4484.512023* 0.0006 FIRE: 3 13:54:54 -4484.512023* 0.0004 FIRE: 4 13:54:54 -4484.512023* 0.0003 FIRE: 5 13:54:54 -4484.512023* 0.0003 FIRE: 6 13:54:54 -4484.512023* 0.0003 FIRE: 7 13:54:54 -4484.512023* 0.0002 FIRE: 8 13:54:54 -4484.512024* 0.0002 FIRE: 9 13:54:54 -4484.512024* 0.0001 FIRE: 10 13:54:54 -4484.512024* 0.0001 FIRE: 11 13:54:54 -4484.512024* 0.0001 FIRE: 12 13:54:54 -4484.512024* 0.0001 FIRE: 13 13:54:54 -4484.512024* 0.0001 FIRE: 14 13:54:54 -4484.512024* 0.0001 FIRE: 15 13:54:54 -4484.512024* 0.0001 FIRE: 16 13:54:54 -4484.512024* 0.0001 FIRE: 17 13:54:54 -4484.512024* 0.0001 FIRE: 18 13:54:55 -4484.512024* 0.0001 FIRE: 19 13:54:55 -4484.512024* 0.0001 FIRE: 20 13:54:55 -4484.512024* 0.0001 Optimization terminated successfully. Current function value: 1.889787 Iterations: 291 Function evaluations: 587 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8897872460947838 Vacancy Formation Energy (unrelaxed): 1.990041944771292 Unrelaxed Cell Volume: 13022.399362686172 Relaxed Cell Volume: 13019.178415955266 Relaxation Volume: 3.22094673090578 Relaxed Cell Vector: [23.52490337980821, 2.0534162101966783e-06, 23.52490220652107, -6.554962359941515e-06, 7.927745111919732e-06, 23.52490367563341] Unrelaxed Cell Vector: [23.526843845844272, 0.0, 23.526843845844272, 0.0, 0.0, 23.526843845844272] Relaxed Cell: [[ 2.35249034e+01 0.00000000e+00 0.00000000e+00] [ 2.05341621e-06 2.35249022e+01 0.00000000e+00] [-6.55496236e-06 7.92774511e-06 2.35249037e+01]] Unrelaxed Cell: [[23.52684385 0. 0. ] [ 0. 23.52684385 0. ] [ 0. 0. 23.52684385]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9900419447710647, 1.990041944773111, 1.990041944771292] Formation Energy By Size: [1.8900259655936225, 1.889875691898851, 1.8897872460947838] Relaxation Volume By Size: [3.229822653694555, 3.2268153948052714, 3.22094673090578] [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: [1.99004194 1.99004194] Fitting Results: (array([ 1.99004194e+00, -2.68388007e-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: [1.89002597 1.88987569] Fitting Results: (array([1.88971803, 0.01970803]), 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: [3.22982265 3.22681539] Fitting Results: (array([3.22366024, 0.39439461]), 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: [1.99004194 1.99004194] Fitting Results: (array([1.99004194e+00, 5.39642505e-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: [1.88987569 1.88978725] Fitting Results: (array([1.88966575, 0.02624216]), 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: [3.22681539 3.22094673] Fitting Results: (array([3.21288538, 1.74125193]), 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: [1.99004194 1.99004194 1.99004194] Fitting Results: (array([ 1.99004194e+00, -6.29198847e-11]), array([2.26531482e-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: [1.89002597 1.88987569 1.88978725] Fitting Results: (array([1.88969504, 0.02136964]), array([1.48097759e-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: [3.22982265 3.22681539 3.22094673] Fitting Results: (array([3.21892134, 0.73689764]), array([6.2923854e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.99004194 1.99004194 1.99004194] Fitting Results: (array([ 1.99004194e+00, 4.04458381e-09, -1.42598098e-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: [1.89002597 1.88987569 1.88978725] Fitting Results: (array([ 1.88962352, 0.0545811 , -0.11529851]), 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: [3.22982265 3.22681539 3.22094673] Fitting Results: (array([ 3.20417986, 7.58265239, -23.76605554]), 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: [1.99004194 1.99004194 1.99004194] Fitting Results: (array([ 1.99004194e+00, 2.10504281e-09, -2.75643006e-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: [1.89002597 1.88987569 1.88978725] Fitting Results: (array([ 1.88963582, 0.03889883, -0.22287273]), 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: [3.22982265 3.22681539 3.22094673] Fitting Results: (array([ 3.20671518, 4.35012403, -45.9399324 ]), 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: [1.99004194 1.99004194 1.99004194] Fitting Results: (array([ 1.99004194e+00, 1.46793735e-09, -7.34967869e-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: [1.89002597 1.88987569 1.88978725] Fitting Results: (array([ 1.88964374, 0.03374748, -0.59426248]), 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: [3.22982265 3.22681539 3.22094673] Fitting Results: (array([ 3.2083486 , 3.28829477, -122.49312869]), 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: [[1.9900419447752569, 1.990041944768794], [1.9900419447724145], [1.9900419447635707], [1.9900419447650923], [1.9900419447660709]] Formation Energy Fits By Size: [[1.8897180276944998, 1.8896657546056808], [1.8896950374142496], [1.8896235207193492], [1.8896358205390298], [1.8896437448840713]] Relaxation Volume Fits By Size: [[3.223660237937824, 3.2128853793954897], [3.2189213364658955], [3.204179864546716], [3.2067151809044248], [3.2083485968513474]] [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" 1.990041944768794 "source-unit" "eV" "source-std-uncert-value" 2.9539887691544914e-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" 3.9211406409740452 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211406409740452 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211406409740452 "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" 5.198611600216726 "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" 3.9211406409740452 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9211406409740452 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9211406409740452 "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" 1.8896657546056808 "source-unit" "eV" "source-std-uncert-value" 4.233706655297743e-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" 3.9211406409740452 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211406409740452 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211406409740452 "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" 5.198611600216726 "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" 3.9211406409740452 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9211406409740452 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9211406409740452 "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" 3.2128853793954897 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008831944917246343 } "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" 3.9211406409740452 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211406409740452 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211406409740452 "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" ] } } ]