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: W bcc model_W_PF_cubicsplines__MO_195478838873_001 [3.16519996524] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82599983 0. 0. ] [ 0. 15.82599983 0. ] [ 0. 0. 15.82599983]] Unrelaxed Cell Vector: [15.825999826199999, 0.0, 15.825999826199999, 0.0, 0.0, 15.825999826199999] Unrelaxed Cell Energy: -2225.00001737 Energy of Unrelaxed Cell With Vacancy: -2225.00001737 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:35 -2212.454072 0.4068 FIRE: 1 22:04:35 -2212.474353 0.3592 FIRE: 2 22:04:35 -2212.505362 0.2563 FIRE: 3 22:04:35 -2212.530853 0.0994 FIRE: 4 22:04:35 -2212.537161 0.1018 FIRE: 5 22:04:35 -2212.537729 0.0950 FIRE: 6 22:04:35 -2212.538714 0.0819 FIRE: 7 22:04:35 -2212.539859 0.0636 FIRE: 8 22:04:35 -2212.540877 0.0416 FIRE: 9 22:04:35 -2212.541540 0.0213 FIRE: 10 22:04:35 -2212.541762 0.0188 FIRE: 11 22:04:35 -2212.541771 0.0186 FIRE: 12 22:04:35 -2212.541789 0.0181 FIRE: 13 22:04:35 -2212.541815 0.0174 FIRE: 14 22:04:35 -2212.541846 0.0165 FIRE: 15 22:04:35 -2212.541883 0.0154 FIRE: 16 22:04:35 -2212.541921 0.0142 FIRE: 17 22:04:35 -2212.541960 0.0128 FIRE: 18 22:04:35 -2212.542002 0.0111 FIRE: 19 22:04:35 -2212.542044 0.0090 FIRE: 20 22:04:35 -2212.542083 0.0068 FIRE: 21 22:04:35 -2212.542116 0.0085 FIRE: 22 22:04:35 -2212.542143 0.0098 FIRE: 23 22:04:35 -2212.542165 0.0100 FIRE: 24 22:04:35 -2212.542182 0.0090 FIRE: 25 22:04:35 -2212.542194 0.0067 FIRE: 26 22:04:35 -2212.542197 0.0041 FIRE: 27 22:04:35 -2212.542198 0.0040 FIRE: 28 22:04:35 -2212.542199 0.0038 FIRE: 29 22:04:35 -2212.542201 0.0036 FIRE: 30 22:04:35 -2212.542204 0.0033 FIRE: 31 22:04:35 -2212.542206 0.0029 FIRE: 32 22:04:35 -2212.542209 0.0025 FIRE: 33 22:04:35 -2212.542211 0.0021 FIRE: 34 22:04:35 -2212.542213 0.0015 FIRE: 35 22:04:35 -2212.542215 0.0015 FIRE: 36 22:04:35 -2212.542217 0.0017 FIRE: 37 22:04:35 -2212.542217 0.0019 FIRE: 38 22:04:35 -2212.542217 0.0021 FIRE: 39 22:04:35 -2212.542217 0.0021 FIRE: 40 22:04:35 -2212.542217 0.0020 FIRE: 41 22:04:35 -2212.542217 0.0019 FIRE: 42 22:04:35 -2212.542218 0.0018 FIRE: 43 22:04:35 -2212.542218 0.0016 FIRE: 44 22:04:35 -2212.542218 0.0014 FIRE: 45 22:04:35 -2212.542218 0.0012 FIRE: 46 22:04:35 -2212.542218 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.557085 Iterations: 409 Function evaluations: 714 Current VFE: 3.55708495667 Energy of Supercell: -2225.00001737 Unrelaxed Cell Volume: 3963.81584938 Current Relaxed Cell Volume: 3962.12558543 Current Relaxation Volume: 1.69026395501 Current Cell: [[ 1.58237497e+01 0.00000000e+00 0.00000000e+00] [-3.51724230e-08 1.58237500e+01 0.00000000e+00] [-1.63037296e-07 -7.54624895e-08 1.58237503e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:48 -2212.542932 0.0033 FIRE: 1 22:04:48 -2212.542934 0.0025 FIRE: 2 22:04:48 -2212.542935 0.0012 FIRE: 3 22:04:48 -2212.542935 0.0011 FIRE: 4 22:04:48 -2212.542935 0.0011 FIRE: 5 22:04:48 -2212.542935 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.557082 Iterations: 135 Function evaluations: 320 Current VFE: 3.55708202113 Energy of Supercell: -2225.00001737 Unrelaxed Cell Volume: 3963.81584938 Current Relaxed Cell Volume: 3962.11960642 Current Relaxation Volume: 1.69624296287 Current Cell: [[ 1.58237418e+01 0.00000000e+00 0.00000000e+00] [-3.57855929e-08 1.58237424e+01 0.00000000e+00] [-1.60252820e-07 -7.71221763e-08 1.58237419e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:52 -2212.542935 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.557082 Iterations: 119 Function evaluations: 278 Step Time Energy fmax FIRE: 0 22:04:56 -2212.542935 0.0009 FIRE: 1 22:04:56 -2212.542935 0.0007 FIRE: 2 22:04:56 -2212.542936 0.0003 FIRE: 3 22:04:56 -2212.542936 0.0004 FIRE: 4 22:04:56 -2212.542936 0.0003 FIRE: 5 22:04:56 -2212.542936 0.0003 FIRE: 6 22:04:56 -2212.542936 0.0002 FIRE: 7 22:04:56 -2212.542936 0.0002 FIRE: 8 22:04:56 -2212.542936 0.0001 FIRE: 9 22:04:56 -2212.542936 0.0001 FIRE: 10 22:04:56 -2212.542936 0.0001 FIRE: 11 22:04:56 -2212.542936 0.0002 FIRE: 12 22:04:56 -2212.542936 0.0001 FIRE: 13 22:04:56 -2212.542936 0.0001 FIRE: 14 22:04:56 -2212.542936 0.0001 FIRE: 15 22:04:56 -2212.542936 0.0001 FIRE: 16 22:04:56 -2212.542936 0.0001 FIRE: 17 22:04:56 -2212.542936 0.0001 FIRE: 18 22:04:56 -2212.542936 0.0001 FIRE: 19 22:04:56 -2212.542936 0.0000 Optimization terminated successfully. Current function value: 3.557082 Iterations: 169 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.55708167003 Vacancy Formation Energy (unrelaxed): 3.64594574947 Unrelaxed Cell Volume: 3963.81584938 Relaxed Cell Volume: 3962.11960642 Relaxation Volume: 1.69624296287 Relaxed Cell Vector: [15.823741893132135, -3.629788887212974e-08, 15.82374186909507, -1.6240390015549618e-07, -7.834445100566125e-08, 15.82374233652077] Unrelaxed Cell Vector: [15.825999826199999, 0.0, 15.825999826199999, 0.0, 0.0, 15.825999826199999] Relaxed Cell: [[ 1.58237419e+01 0.00000000e+00 0.00000000e+00] [-3.62978889e-08 1.58237419e+01 0.00000000e+00] [-1.62403900e-07 -7.83444510e-08 1.58237423e+01]] Unrelaxed Cell: [[15.82599983 0. 0. ] [ 0. 15.82599983 0. ] [ 0. 0. 15.82599983]] Supercell Size: 6 Unrelaxed Cell: [[18.99119979 0. 0. ] [ 0. 18.99119979 0. ] [ 0. 0. 18.99119979]] Unrelaxed Cell Vector: [18.99119979144, 0.0, 18.99119979144, 0.0, 0.0, 18.99119979144] Unrelaxed Cell Energy: -3844.80003002 Energy of Unrelaxed Cell With Vacancy: -3844.80003002 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:02 -3832.254084 0.4068 FIRE: 1 22:05:02 -3832.274366 0.3592 FIRE: 2 22:05:02 -3832.305378 0.2563 FIRE: 3 22:05:02 -3832.330888 0.0994 FIRE: 4 22:05:02 -3832.337279 0.1019 FIRE: 5 22:05:02 -3832.337857 0.0951 FIRE: 6 22:05:02 -3832.338861 0.0820 FIRE: 7 22:05:02 -3832.340032 0.0637 FIRE: 8 22:05:02 -3832.341080 0.0417 FIRE: 9 22:05:02 -3832.341773 0.0215 FIRE: 10 22:05:02 -3832.342023 0.0191 FIRE: 11 22:05:02 -3832.341952 0.0310 FIRE: 12 22:05:03 -3832.341970 0.0305 FIRE: 13 22:05:03 -3832.342006 0.0295 FIRE: 14 22:05:03 -3832.342057 0.0281 FIRE: 15 22:05:03 -3832.342118 0.0262 FIRE: 16 22:05:03 -3832.342187 0.0239 FIRE: 17 22:05:03 -3832.342258 0.0213 FIRE: 18 22:05:03 -3832.342326 0.0183 FIRE: 19 22:05:03 -3832.342394 0.0148 FIRE: 20 22:05:03 -3832.342455 0.0106 FIRE: 21 22:05:03 -3832.342500 0.0059 FIRE: 22 22:05:03 -3832.342525 0.0095 FIRE: 23 22:05:03 -3832.342533 0.0133 FIRE: 24 22:05:03 -3832.342534 0.0131 FIRE: 25 22:05:03 -3832.342537 0.0129 FIRE: 26 22:05:03 -3832.342542 0.0125 FIRE: 27 22:05:03 -3832.342547 0.0120 FIRE: 28 22:05:03 -3832.342553 0.0114 FIRE: 29 22:05:03 -3832.342561 0.0106 FIRE: 30 22:05:03 -3832.342568 0.0098 FIRE: 31 22:05:03 -3832.342577 0.0088 FIRE: 32 22:05:03 -3832.342586 0.0076 FIRE: 33 22:05:03 -3832.342596 0.0062 FIRE: 34 22:05:03 -3832.342605 0.0046 FIRE: 35 22:05:03 -3832.342614 0.0031 FIRE: 36 22:05:03 -3832.342621 0.0034 FIRE: 37 22:05:03 -3832.342628 0.0035 FIRE: 38 22:05:03 -3832.342635 0.0037 FIRE: 39 22:05:03 -3832.342642 0.0038 FIRE: 40 22:05:03 -3832.342650 0.0034 FIRE: 41 22:05:03 -3832.342657 0.0028 FIRE: 42 22:05:03 -3832.342661 0.0015 FIRE: 43 22:05:03 -3832.342658 0.0018 FIRE: 44 22:05:03 -3832.342658 0.0017 FIRE: 45 22:05:03 -3832.342659 0.0016 FIRE: 46 22:05:03 -3832.342659 0.0015 FIRE: 47 22:05:03 -3832.342660 0.0013 FIRE: 48 22:05:03 -3832.342660 0.0011 FIRE: 49 22:05:03 -3832.342661 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556955 Iterations: 296 Function evaluations: 566 Current VFE: 3.55695461509 Energy of Supercell: -3844.80003002 Unrelaxed Cell Volume: 6849.47378774 Current Relaxed Cell Volume: 6847.77402823 Current Relaxation Volume: 1.69975950537 Current Cell: [[1.89896278e+01 0.00000000e+00 0.00000000e+00] [4.99781639e-05 1.89896309e+01 0.00000000e+00] [6.87044137e-05 4.31543317e-05 1.89896274e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:16 -3832.343075 0.0025 FIRE: 1 22:05:16 -3832.343076 0.0020 FIRE: 2 22:05:16 -3832.343077 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556952 Iterations: 285 Function evaluations: 531 Current VFE: 3.55695249136 Energy of Supercell: -3844.80003002 Unrelaxed Cell Volume: 6849.47378774 Current Relaxed Cell Volume: 6847.77131117 Current Relaxation Volume: 1.70247656417 Current Cell: [[1.89896264e+01 0.00000000e+00 0.00000000e+00] [7.76756054e-07 1.89896262e+01 0.00000000e+00] [7.71638406e-07 8.41070572e-07 1.89896261e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:29 -3832.343077 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556952 Iterations: 122 Function evaluations: 282 Step Time Energy fmax FIRE: 0 22:05:36 -3832.343077 0.0010 FIRE: 1 22:05:36 -3832.343078 0.0008 FIRE: 2 22:05:36 -3832.343078 0.0006 FIRE: 3 22:05:36 -3832.343079 0.0004 FIRE: 4 22:05:36 -3832.343079 0.0003 FIRE: 5 22:05:36 -3832.343080 0.0002 FIRE: 6 22:05:36 -3832.343079 0.0003 FIRE: 7 22:05:36 -3832.343079 0.0003 FIRE: 8 22:05:36 -3832.343079 0.0003 FIRE: 9 22:05:36 -3832.343080 0.0002 FIRE: 10 22:05:36 -3832.343080 0.0002 FIRE: 11 22:05:36 -3832.343080 0.0002 FIRE: 12 22:05:36 -3832.343080 0.0001 FIRE: 13 22:05:36 -3832.343080 0.0001 FIRE: 14 22:05:36 -3832.343080 0.0001 FIRE: 15 22:05:36 -3832.343080 0.0000 FIRE: 16 22:05:36 -3832.343080 0.0001 FIRE: 17 22:05:36 -3832.343080 0.0001 FIRE: 18 22:05:36 -3832.343080 0.0001 FIRE: 19 22:05:36 -3832.343080 0.0001 Optimization terminated successfully. Current function value: 3.556950 Iterations: 172 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.55695034679 Vacancy Formation Energy (unrelaxed): 3.6459457495 Unrelaxed Cell Volume: 6849.47378774 Relaxed Cell Volume: 6847.77131117 Relaxation Volume: 1.70247656417 Relaxed Cell Vector: [18.989623519541908, 7.963553143738209e-07, 18.989623332979036, 7.812404239529758e-07, 8.61620638177325e-07, 18.989624413221904] Unrelaxed Cell Vector: [18.99119979144, 0.0, 18.99119979144, 0.0, 0.0, 18.99119979144] Relaxed Cell: [[1.89896235e+01 0.00000000e+00 0.00000000e+00] [7.96355314e-07 1.89896233e+01 0.00000000e+00] [7.81240424e-07 8.61620638e-07 1.89896244e+01]] Unrelaxed Cell: [[18.99119979 0. 0. ] [ 0. 18.99119979 0. ] [ 0. 0. 18.99119979]] Supercell Size: 7 Unrelaxed Cell: [[22.15639976 0. 0. ] [ 0. 22.15639976 0. ] [ 0. 0. 22.15639976]] Unrelaxed Cell Vector: [22.15639975668, 0.0, 22.15639975668, 0.0, 0.0, 22.15639975668] Unrelaxed Cell Energy: -6105.40004766 Energy of Unrelaxed Cell With Vacancy: -6105.40004766 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:46 -6092.854102 0.4068 FIRE: 1 22:05:46 -6092.874384 0.3592 FIRE: 2 22:05:46 -6092.905395 0.2563 FIRE: 3 22:05:46 -6092.930906 0.0994 FIRE: 4 22:05:46 -6092.937303 0.1019 FIRE: 5 22:05:46 -6092.937882 0.0951 FIRE: 6 22:05:46 -6092.938889 0.0820 FIRE: 7 22:05:46 -6092.940064 0.0637 FIRE: 8 22:05:46 -6092.941117 0.0418 FIRE: 9 22:05:46 -6092.941817 0.0215 FIRE: 10 22:05:46 -6092.942077 0.0192 FIRE: 11 22:05:46 -6092.942015 0.0310 FIRE: 12 22:05:46 -6092.942034 0.0305 FIRE: 13 22:05:46 -6092.942070 0.0295 FIRE: 14 22:05:46 -6092.942121 0.0281 FIRE: 15 22:05:46 -6092.942184 0.0262 FIRE: 16 22:05:46 -6092.942253 0.0239 FIRE: 17 22:05:46 -6092.942326 0.0213 FIRE: 18 22:05:46 -6092.942396 0.0184 FIRE: 19 22:05:46 -6092.942466 0.0148 FIRE: 20 22:05:46 -6092.942530 0.0107 FIRE: 21 22:05:46 -6092.942579 0.0060 FIRE: 22 22:05:46 -6092.942610 0.0095 FIRE: 23 22:05:46 -6092.942624 0.0134 FIRE: 24 22:05:46 -6092.942633 0.0159 FIRE: 25 22:05:46 -6092.942635 0.0157 FIRE: 26 22:05:46 -6092.942641 0.0153 FIRE: 27 22:05:46 -6092.942648 0.0147 FIRE: 28 22:05:46 -6092.942658 0.0139 FIRE: 29 22:05:46 -6092.942669 0.0129 FIRE: 30 22:05:46 -6092.942680 0.0118 FIRE: 31 22:05:46 -6092.942692 0.0106 FIRE: 32 22:05:46 -6092.942705 0.0090 FIRE: 33 22:05:46 -6092.942718 0.0072 FIRE: 34 22:05:46 -6092.942731 0.0051 FIRE: 35 22:05:46 -6092.942741 0.0030 FIRE: 36 22:05:46 -6092.942749 0.0034 FIRE: 37 22:05:46 -6092.942755 0.0037 FIRE: 38 22:05:47 -6092.942760 0.0047 FIRE: 39 22:05:47 -6092.942767 0.0052 FIRE: 40 22:05:47 -6092.942778 0.0051 FIRE: 41 22:05:47 -6092.942791 0.0044 FIRE: 42 22:05:47 -6092.942802 0.0028 FIRE: 43 22:05:47 -6092.942807 0.0013 FIRE: 44 22:05:47 -6092.942807 0.0012 FIRE: 45 22:05:47 -6092.942808 0.0012 FIRE: 46 22:05:47 -6092.942808 0.0011 FIRE: 47 22:05:47 -6092.942808 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556977 Iterations: 247 Function evaluations: 506 Current VFE: 3.55697730817 Energy of Supercell: -6105.40004766 Unrelaxed Cell Volume: 10876.7106907 Current Relaxed Cell Volume: 10875.0038707 Current Relaxation Volume: 1.70682004331 Current Cell: [[2.21552419e+01 0.00000000e+00 0.00000000e+00] [5.32716426e-05 2.21552393e+01 0.00000000e+00] [4.07516239e-05 4.27466468e-05 2.21552410e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:06 -6092.943070 0.0020 FIRE: 1 22:06:06 -6092.943071 0.0015 FIRE: 2 22:06:06 -6092.943072 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556976 Iterations: 227 Function evaluations: 459 Current VFE: 3.55697557282 Energy of Supercell: -6105.40004766 Unrelaxed Cell Volume: 10876.7106907 Current Relaxed Cell Volume: 10875.001626 Current Relaxation Volume: 1.70906468961 Current Cell: [[ 2.21552386e+01 0.00000000e+00 0.00000000e+00] [ 2.31695733e-07 2.21552396e+01 0.00000000e+00] [-1.43122375e-07 2.45206127e-08 2.21552395e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:22 -6092.943072 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.556976 Iterations: 108 Function evaluations: 264 Step Time Energy fmax FIRE: 0 22:06:32 -6092.943072 0.0007 FIRE: 1 22:06:32 -6092.943072 0.0006 FIRE: 2 22:06:32 -6092.943073 0.0004 FIRE: 3 22:06:32 -6092.943073 0.0004 FIRE: 4 22:06:32 -6092.943073 0.0003 FIRE: 5 22:06:32 -6092.943074 0.0001 FIRE: 6 22:06:32 -6092.943074 0.0002 FIRE: 7 22:06:32 -6092.943074 0.0002 FIRE: 8 22:06:32 -6092.943074 0.0002 FIRE: 9 22:06:32 -6092.943074 0.0002 FIRE: 10 22:06:33 -6092.943074 0.0002 FIRE: 11 22:06:33 -6092.943074 0.0002 FIRE: 12 22:06:33 -6092.943074 0.0001 FIRE: 13 22:06:33 -6092.943074 0.0001 FIRE: 14 22:06:33 -6092.943074 0.0001 FIRE: 15 22:06:33 -6092.943074 0.0001 FIRE: 16 22:06:33 -6092.943074 0.0000 FIRE: 17 22:06:33 -6092.943074 0.0000 FIRE: 18 22:06:33 -6092.943074 0.0000 FIRE: 19 22:06:33 -6092.943074 0.0000 Optimization terminated successfully. Current function value: 3.556974 Iterations: 157 Function evaluations: 384 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.55697375403 Vacancy Formation Energy (unrelaxed): 3.64594574947 Unrelaxed Cell Volume: 10876.7106907 Relaxed Cell Volume: 10875.001626 Relaxation Volume: 1.70906468961 Relaxed Cell Vector: [22.155238535783838, 2.363872111379328e-07, 22.155239616218534, -1.4691679212791074e-07, 2.4487360698159193e-08, 22.15523947013722] Unrelaxed Cell Vector: [22.15639975668, 0.0, 22.15639975668, 0.0, 0.0, 22.15639975668] Relaxed Cell: [[ 2.21552385e+01 0.00000000e+00 0.00000000e+00] [ 2.36387211e-07 2.21552396e+01 0.00000000e+00] [-1.46916792e-07 2.44873607e-08 2.21552395e+01]] Unrelaxed Cell: [[22.15639976 0. 0. ] [ 0. 22.15639976 0. ] [ 0. 0. 22.15639976]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.645945749465227, 3.64594574949615, 3.6459457494711387] Formation Energy By Size: [3.557081670032403, 3.5569503467886534, 3.55697375402724] Relaxation Volume By Size: [1.6962429628742939, 1.7024765641672275, 1.7090646896103863] [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: [3.64594575 3.64594575] Fitting Results: (array([ 3.64594575e+00, -9.17504060e-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: [3.55708167 3.55695035] Fitting Results: (array([3.55676996, 0.03896404]), 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: [1.69624296 1.70247656] Fitting Results: (array([ 1.7110392 , -1.84953005]), 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: [3.64594575 3.64594575] Fitting Results: (array([3.64594575e+00, 1.45906369e-08]), 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: [3.55695035 3.55697375] Fitting Results: (array([ 3.55701356, -0.01365508]), 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: [1.70247656 1.70906469] Fitting Results: (array([ 1.72026969, -3.84331526]), 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: [3.64594575 3.64594575 3.64594575] Fitting Results: (array([ 3.64594575e+00, -2.27645424e-09]), array([4.69535287e-22]), 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: [3.55708167 3.55695035 3.55697375] Fitting Results: (array([3.55687917, 0.0236906 ]), array([2.30178066e-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: [1.69624296 1.70247656 1.70906469] Fitting Results: (array([ 1.71517721, -2.42825411]), array([3.30471096e-06]), 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: [3.64594575 3.64594575 3.64594575] Fitting Results: (array([ 3.64594575e+00, 1.42051325e-07, -6.15271324e-07]), 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: [3.55708167 3.55695035 3.55697375] Fitting Results: (array([ 3.55726896, -0.29586599, 1.36227418]), 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: [1.69624296 1.70247656 1.70906469] Fitting Results: (array([ 1.72994681, -14.53653676, 51.6177769 ]), 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: [3.64594575 3.64594575 3.64594575] Fitting Results: (array([ 3.64594575e+00, 7.27347858e-08, -1.44235373e-06]), 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: [3.55708167 3.55695035 3.55697375] Fitting Results: (array([ 3.55719888, -0.14239202, 3.19351995]), 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: [1.69624296 1.70247656 1.70906469] Fitting Results: (array([ 1.72729144, -8.72127201, 121.00530343]), 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: [3.64594575 3.64594575 3.64594575] Fitting Results: (array([ 3.64594575e+00, 4.98568208e-08, -4.67405035e-06]), 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: [3.55708167 3.55695035 3.55697375] Fitting Results: (array([ 3.55715325, -0.09173785, 10.34882961]), 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: [1.69624296 1.70247656 1.70906469] Fitting Results: (array([ 1.7255624 , -6.80194041, 392.12633324]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([3.645945749538627, 3.6459457494286007]) list([3.6459457494893033]) list([3.6459457493132517]) list([3.6459457493449023]) list([3.6459457493655134])] Formation Energy Fits By Size: [list([3.5567699577175684, 3.5570135647637344]) list([3.556879166164838]) list([3.557268959247616]) list([3.5571988798105547]) list([3.557153247703049])] Relaxation Volume Fits By Size: [list([1.7110392033058728, 1.7202696903641057]) list([1.7151772082405423]) list([1.7299468138928968]) list([1.7272914418623104]) list([1.7255624008332755])] [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" 3.6459457494286007 "source-unit" "eV" "source-std-uncert-value" 1.8187956848321307e-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" [ "bcc" ] } "host-a" { "source-value" 3.16519996524 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519996524 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519996524 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.900000069477496 "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" 3.16519996524 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16519996524 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16519996524 "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" [ "W" ] } } { "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" 3.5570135647637344 "source-unit" "eV" "source-std-uncert-value" 0.00025540096009004737 } "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" 3.16519996524 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519996524 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519996524 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.900000069477496 "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" 3.16519996524 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16519996524 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16519996524 "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" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.7202696903641057 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009677126676447045 } "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" 3.16519996524 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519996524 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519996524 "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" [ "W" ] } } ] Using W potential atomic number is: 74.000000000000000