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: Ir fcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.87823142111] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.51292568 0. 0. ] [ 0. 15.51292568 0. ] [ 0. 0. 15.51292568]] Unrelaxed Cell Vector: [15.51292568444, 0.0, 15.51292568444, 0.0, 0.0, 15.51292568444] Unrelaxed Cell Energy: -7891.46770395 Energy of Unrelaxed Cell With Vacancy: -7891.46770395 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:35:57 -7829.815613 3.4953 FIRE: 1 23:35:57 -7829.480897 4.6943 FIRE: 2 23:35:57 -7830.160153 1.2887 FIRE: 3 23:35:58 -7829.865131 2.9666 FIRE: 4 23:35:58 -7830.001132 2.3811 FIRE: 5 23:35:58 -7830.162052 1.3358 FIRE: 6 23:35:58 -7830.218928 0.2222 FIRE: 7 23:35:58 -7830.219491 0.2106 FIRE: 8 23:35:58 -7830.220502 0.1882 FIRE: 9 23:35:58 -7830.221757 0.1562 FIRE: 10 23:35:58 -7830.223008 0.1167 FIRE: 11 23:35:58 -7830.224018 0.0756 FIRE: 12 23:35:58 -7830.224621 0.0799 FIRE: 13 23:35:58 -7830.224785 0.0776 FIRE: 14 23:35:58 -7830.224794 0.0769 FIRE: 15 23:35:58 -7830.224810 0.0755 FIRE: 16 23:35:58 -7830.224835 0.0734 FIRE: 17 23:35:58 -7830.224865 0.0707 FIRE: 18 23:35:58 -7830.224902 0.0674 FIRE: 19 23:35:58 -7830.224942 0.0634 FIRE: 20 23:35:58 -7830.224986 0.0590 FIRE: 21 23:35:58 -7830.225036 0.0536 FIRE: 22 23:35:58 -7830.225091 0.0470 FIRE: 23 23:35:58 -7830.225150 0.0394 FIRE: 24 23:35:58 -7830.225211 0.0306 FIRE: 25 23:35:58 -7830.225271 0.0225 FIRE: 26 23:35:58 -7830.225331 0.0252 FIRE: 27 23:35:58 -7830.225390 0.0273 FIRE: 28 23:35:58 -7830.225453 0.0276 FIRE: 29 23:35:58 -7830.225521 0.0252 FIRE: 30 23:35:58 -7830.225591 0.0195 FIRE: 31 23:35:58 -7830.225653 0.0157 FIRE: 32 23:35:58 -7830.225688 0.0111 FIRE: 33 23:35:58 -7830.225684 0.0124 FIRE: 34 23:35:58 -7830.225685 0.0119 FIRE: 35 23:35:58 -7830.225687 0.0110 FIRE: 36 23:35:58 -7830.225690 0.0097 FIRE: 37 23:35:58 -7830.225694 0.0080 FIRE: 38 23:35:58 -7830.225696 0.0061 FIRE: 39 23:35:58 -7830.225699 0.0041 FIRE: 40 23:35:58 -7830.225700 0.0039 FIRE: 41 23:35:58 -7830.225701 0.0043 FIRE: 42 23:35:58 -7830.225701 0.0043 FIRE: 43 23:35:58 -7830.225701 0.0042 FIRE: 44 23:35:58 -7830.225701 0.0041 FIRE: 45 23:35:58 -7830.225701 0.0040 FIRE: 46 23:35:58 -7830.225701 0.0039 FIRE: 47 23:35:58 -7830.225701 0.0037 FIRE: 48 23:35:58 -7830.225701 0.0035 FIRE: 49 23:35:58 -7830.225702 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.415256 Iterations: 327 Function evaluations: 593 Current VFE: 30.4152562399 Energy of Supercell: -7891.46770395 Unrelaxed Cell Volume: 3733.19895813 Current Relaxed Cell Volume: 3732.64590829 Current Relaxation Volume: 0.553049843065 Current Cell: [[ 1.55121596e+01 0.00000000e+00 0.00000000e+00] [ 2.04838948e-07 1.55121596e+01 0.00000000e+00] [-2.63184838e-07 1.10703883e-07 1.55121596e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:36:11 -7830.226402 0.0027 FIRE: 1 23:36:11 -7830.226402 0.0036 FIRE: 2 23:36:11 -7830.226403 0.0015 FIRE: 3 23:36:11 -7830.226403 0.0016 FIRE: 4 23:36:11 -7830.226403 0.0012 FIRE: 5 23:36:11 -7830.226403 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.415255 Iterations: 139 Function evaluations: 317 Current VFE: 30.4152550737 Energy of Supercell: -7891.46770395 Unrelaxed Cell Volume: 3733.19895813 Current Relaxed Cell Volume: 3732.64590086 Current Relaxation Volume: 0.553057271697 Current Cell: [[ 1.55121602e+01 0.00000000e+00 0.00000000e+00] [ 2.06117363e-07 1.55121594e+01 0.00000000e+00] [-2.64827506e-07 1.14166365e-07 1.55121592e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:36:19 -7830.226403 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.415255 Iterations: 117 Function evaluations: 280 Step Time Energy fmax FIRE: 0 23:36:27 -7830.226403 0.0008 FIRE: 1 23:36:27 -7830.226403 0.0015 FIRE: 2 23:36:27 -7830.226403 0.0006 FIRE: 3 23:36:27 -7830.226403 0.0015 FIRE: 4 23:36:27 -7830.226403 0.0011 FIRE: 5 23:36:27 -7830.226403 0.0005 FIRE: 6 23:36:27 -7830.226403 0.0002 FIRE: 7 23:36:27 -7830.226403 0.0002 FIRE: 8 23:36:27 -7830.226403 0.0002 FIRE: 9 23:36:27 -7830.226403 0.0001 FIRE: 10 23:36:27 -7830.226403 0.0001 FIRE: 11 23:36:27 -7830.226403 0.0000 FIRE: 12 23:36:27 -7830.226403 0.0000 FIRE: 13 23:36:27 -7830.226403 0.0000 FIRE: 14 23:36:27 -7830.226403 0.0000 FIRE: 15 23:36:27 -7830.226403 0.0000 FIRE: 16 23:36:27 -7830.226403 0.0000 FIRE: 17 23:36:27 -7830.226403 0.0000 FIRE: 18 23:36:27 -7830.226403 0.0000 FIRE: 19 23:36:27 -7830.226403 0.0000 Optimization terminated successfully. Current function value: 30.415255 Iterations: 190 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 30.4152549868 Vacancy Formation Energy (unrelaxed): 30.8260457186 Unrelaxed Cell Volume: 3733.19895813 Relaxed Cell Volume: 3732.64590086 Relaxation Volume: 0.553057271697 Relaxed Cell Vector: [15.512159832519501, 2.0680371015011103e-07, 15.51215935511286, -2.734100276376954e-07, 1.142358614459839e-07, 15.512159320970682] Unrelaxed Cell Vector: [15.51292568444, 0.0, 15.51292568444, 0.0, 0.0, 15.51292568444] Relaxed Cell: [[ 1.55121598e+01 0.00000000e+00 0.00000000e+00] [ 2.06803710e-07 1.55121594e+01 0.00000000e+00] [-2.73410028e-07 1.14235861e-07 1.55121593e+01]] Unrelaxed Cell: [[15.51292568 0. 0. ] [ 0. 15.51292568 0. ] [ 0. 0. 15.51292568]] Supercell Size: 5 Unrelaxed Cell: [[19.39115711 0. 0. ] [ 0. 19.39115711 0. ] [ 0. 0. 19.39115711]] Unrelaxed Cell Vector: [19.39115710555, 0.0, 19.39115710555, 0.0, 0.0, 19.39115710555] Unrelaxed Cell Energy: -15413.0228593 Energy of Unrelaxed Cell With Vacancy: -15413.0228593 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:36:37 -15351.370768 3.4953 FIRE: 1 23:36:37 -15351.036383 4.6941 FIRE: 2 23:36:37 -15351.715642 1.2885 FIRE: 3 23:36:37 -15351.421367 2.9653 FIRE: 4 23:36:37 -15351.556616 2.3801 FIRE: 5 23:36:37 -15351.716766 1.3352 FIRE: 6 23:36:37 -15351.774080 0.2163 FIRE: 7 23:36:37 -15351.774729 0.2048 FIRE: 8 23:36:37 -15351.775890 0.1826 FIRE: 9 23:36:37 -15351.777319 0.1510 FIRE: 10 23:36:37 -15351.778723 0.1120 FIRE: 11 23:36:37 -15351.779828 0.0740 FIRE: 12 23:36:37 -15351.780452 0.0776 FIRE: 13 23:36:37 -15351.780590 0.0750 FIRE: 14 23:36:37 -15351.780602 0.0743 FIRE: 15 23:36:37 -15351.780626 0.0729 FIRE: 16 23:36:37 -15351.780660 0.0709 FIRE: 17 23:36:37 -15351.780704 0.0683 FIRE: 18 23:36:37 -15351.780756 0.0650 FIRE: 19 23:36:38 -15351.780814 0.0612 FIRE: 20 23:36:38 -15351.780877 0.0569 FIRE: 21 23:36:38 -15351.780949 0.0517 FIRE: 22 23:36:38 -15351.781029 0.0454 FIRE: 23 23:36:38 -15351.781116 0.0381 FIRE: 24 23:36:38 -15351.781207 0.0298 FIRE: 25 23:36:38 -15351.781300 0.0276 FIRE: 26 23:36:38 -15351.781398 0.0302 FIRE: 27 23:36:38 -15351.781502 0.0313 FIRE: 28 23:36:38 -15351.781618 0.0306 FIRE: 29 23:36:38 -15351.781751 0.0282 FIRE: 30 23:36:38 -15351.781896 0.0224 FIRE: 31 23:36:38 -15351.782035 0.0134 FIRE: 32 23:36:38 -15351.782140 0.0116 FIRE: 33 23:36:38 -15351.782193 0.0121 FIRE: 34 23:36:38 -15351.782208 0.0160 FIRE: 35 23:36:38 -15351.782211 0.0152 FIRE: 36 23:36:38 -15351.782217 0.0137 FIRE: 37 23:36:38 -15351.782225 0.0115 FIRE: 38 23:36:38 -15351.782233 0.0090 FIRE: 39 23:36:38 -15351.782240 0.0064 FIRE: 40 23:36:38 -15351.782245 0.0042 FIRE: 41 23:36:38 -15351.782248 0.0053 FIRE: 42 23:36:38 -15351.782249 0.0061 FIRE: 43 23:36:38 -15351.782250 0.0065 FIRE: 44 23:36:38 -15351.782252 0.0075 FIRE: 45 23:36:38 -15351.782256 0.0072 FIRE: 46 23:36:38 -15351.782262 0.0055 FIRE: 47 23:36:38 -15351.782266 0.0026 FIRE: 48 23:36:38 -15351.782265 0.0037 FIRE: 49 23:36:38 -15351.782265 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.414189 Iterations: 295 Function evaluations: 559 Current VFE: 30.4141892637 Energy of Supercell: -15413.0228593 Unrelaxed Cell Volume: 7291.4042151 Current Relaxed Cell Volume: 7290.85189526 Current Relaxation Volume: 0.55231983946 Current Cell: [[1.93906681e+01 0.00000000e+00 0.00000000e+00] [3.84144163e-08 1.93906674e+01 0.00000000e+00] [6.70594415e-07 6.20612817e-07 1.93906669e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:37:07 -15351.782624 0.0059 FIRE: 1 23:37:07 -15351.782620 0.0078 FIRE: 2 23:37:07 -15351.782627 0.0010 FIRE: 3 23:37:07 -15351.782622 0.0065 FIRE: 4 23:37:07 -15351.782624 0.0051 FIRE: 5 23:37:07 -15351.782627 0.0026 FIRE: 6 23:37:07 -15351.782627 0.0012 FIRE: 7 23:37:07 -15351.782627 0.0012 FIRE: 8 23:37:07 -15351.782627 0.0010 FIRE: 9 23:37:07 -15351.782627 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.414187 Iterations: 138 Function evaluations: 311 Current VFE: 30.4141865184 Energy of Supercell: -15413.0228593 Unrelaxed Cell Volume: 7291.4042151 Current Relaxed Cell Volume: 7290.85145836 Current Relaxation Volume: 0.552756734436 Current Cell: [[1.93906675e+01 0.00000000e+00 0.00000000e+00] [3.78004257e-08 1.93906672e+01 0.00000000e+00] [6.80830124e-07 6.44835488e-07 1.93906665e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:37:22 -15351.782627 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.414187 Iterations: 104 Function evaluations: 262 Step Time Energy fmax FIRE: 0 23:37:34 -15351.782627 0.0008 FIRE: 1 23:37:34 -15351.782626 0.0021 FIRE: 2 23:37:34 -15351.782627 0.0002 FIRE: 3 23:37:34 -15351.782627 0.0002 FIRE: 4 23:37:34 -15351.782627 0.0001 FIRE: 5 23:37:34 -15351.782627 0.0001 FIRE: 6 23:37:34 -15351.782627 0.0001 FIRE: 7 23:37:34 -15351.782627 0.0002 FIRE: 8 23:37:34 -15351.782627 0.0001 FIRE: 9 23:37:34 -15351.782627 0.0001 FIRE: 10 23:37:34 -15351.782627 0.0001 FIRE: 11 23:37:34 -15351.782627 0.0001 FIRE: 12 23:37:34 -15351.782627 0.0000 FIRE: 13 23:37:34 -15351.782627 0.0000 FIRE: 14 23:37:34 -15351.782627 0.0000 FIRE: 15 23:37:34 -15351.782627 0.0000 FIRE: 16 23:37:34 -15351.782627 0.0000 FIRE: 17 23:37:34 -15351.782627 0.0000 FIRE: 18 23:37:34 -15351.782627 0.0000 FIRE: 19 23:37:34 -15351.782627 0.0000 Optimization terminated successfully. Current function value: 30.414186 Iterations: 172 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 30.4141863445 Vacancy Formation Energy (unrelaxed): 30.8260457187 Unrelaxed Cell Volume: 7291.4042151 Relaxed Cell Volume: 7290.85145836 Relaxation Volume: 0.552756734436 Relaxed Cell Vector: [19.390666225188703, 3.94926015833056e-08, 19.390666704942948, 6.913277773634584e-07, 6.481035020962621e-07, 19.390667145788157] Unrelaxed Cell Vector: [19.39115710555, 0.0, 19.39115710555, 0.0, 0.0, 19.39115710555] Relaxed Cell: [[1.93906662e+01 0.00000000e+00 0.00000000e+00] [3.94926016e-08 1.93906667e+01 0.00000000e+00] [6.91327777e-07 6.48103502e-07 1.93906671e+01]] Unrelaxed Cell: [[19.39115711 0. 0. ] [ 0. 19.39115711 0. ] [ 0. 0. 19.39115711]] Supercell Size: 6 Unrelaxed Cell: [[23.26938853 0. 0. ] [ 0. 23.26938853 0. ] [ 0. 0. 23.26938853]] Unrelaxed Cell Vector: [23.269388526660002, 0.0, 23.269388526660002, 0.0, 0.0, 23.269388526660002] Unrelaxed Cell Energy: -26633.7035008 Energy of Unrelaxed Cell With Vacancy: -26633.7035008 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:37:53 -26572.051409 3.4953 FIRE: 1 23:37:53 -26571.717025 4.6941 FIRE: 2 23:37:53 -26572.396285 1.2885 FIRE: 3 23:37:53 -26572.102050 2.9653 FIRE: 4 23:37:53 -26572.237319 2.3801 FIRE: 5 23:37:54 -26572.397503 1.3352 FIRE: 6 23:37:54 -26572.454802 0.2163 FIRE: 7 23:37:54 -26572.455439 0.2049 FIRE: 8 23:37:54 -26572.456577 0.1826 FIRE: 9 23:37:54 -26572.457978 0.1510 FIRE: 10 23:37:54 -26572.459352 0.1120 FIRE: 11 23:37:54 -26572.460433 0.0740 FIRE: 12 23:37:54 -26572.461048 0.0777 FIRE: 13 23:37:54 -26572.461199 0.0752 FIRE: 14 23:37:54 -26572.461212 0.0745 FIRE: 15 23:37:54 -26572.461237 0.0732 FIRE: 16 23:37:54 -26572.461273 0.0711 FIRE: 17 23:37:54 -26572.461320 0.0685 FIRE: 18 23:37:54 -26572.461375 0.0652 FIRE: 19 23:37:54 -26572.461436 0.0614 FIRE: 20 23:37:54 -26572.461502 0.0571 FIRE: 21 23:37:54 -26572.461578 0.0518 FIRE: 22 23:37:54 -26572.461663 0.0455 FIRE: 23 23:37:54 -26572.461755 0.0381 FIRE: 24 23:37:54 -26572.461853 0.0298 FIRE: 25 23:37:54 -26572.461954 0.0270 FIRE: 26 23:37:54 -26572.462061 0.0295 FIRE: 27 23:37:54 -26572.462179 0.0307 FIRE: 28 23:37:54 -26572.462314 0.0302 FIRE: 29 23:37:54 -26572.462471 0.0280 FIRE: 30 23:37:54 -26572.462646 0.0224 FIRE: 31 23:37:54 -26572.462822 0.0148 FIRE: 32 23:37:54 -26572.462970 0.0126 FIRE: 33 23:37:54 -26572.463073 0.0117 FIRE: 34 23:37:54 -26572.463143 0.0150 FIRE: 35 23:37:54 -26572.463183 0.0126 FIRE: 36 23:37:54 -26572.463164 0.0110 FIRE: 37 23:37:54 -26572.463167 0.0106 FIRE: 38 23:37:54 -26572.463172 0.0098 FIRE: 39 23:37:54 -26572.463179 0.0092 FIRE: 40 23:37:54 -26572.463187 0.0087 FIRE: 41 23:37:54 -26572.463196 0.0081 FIRE: 42 23:37:54 -26572.463205 0.0073 FIRE: 43 23:37:54 -26572.463214 0.0064 FIRE: 44 23:37:54 -26572.463224 0.0052 FIRE: 45 23:37:54 -26572.463234 0.0040 FIRE: 46 23:37:54 -26572.463244 0.0041 FIRE: 47 23:37:54 -26572.463252 0.0037 FIRE: 48 23:37:54 -26572.463258 0.0035 FIRE: 49 23:37:54 -26572.463259 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.413988 Iterations: 251 Function evaluations: 501 Current VFE: 30.4139879133 Energy of Supercell: -26633.7035008 Unrelaxed Cell Volume: 12599.5464837 Current Relaxed Cell Volume: 12598.9942646 Current Relaxation Volume: 0.552219134766 Current Cell: [[ 2.32690474e+01 0.00000000e+00 0.00000000e+00] [ 7.30520200e-07 2.32690499e+01 0.00000000e+00] [-3.99697165e-07 1.22714577e-06 2.32690484e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:38:34 -26572.463467 0.0027 FIRE: 1 23:38:34 -26572.463467 0.0039 FIRE: 2 23:38:34 -26572.463470 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.413985 Iterations: 121 Function evaluations: 298 Current VFE: 30.4139852438 Energy of Supercell: -26633.7035008 Unrelaxed Cell Volume: 12599.5464837 Current Relaxed Cell Volume: 12598.9939539 Current Relaxation Volume: 0.552529781762 Current Cell: [[ 2.32690483e+01 0.00000000e+00 0.00000000e+00] [ 7.38944711e-07 2.32690491e+01 0.00000000e+00] [-4.15247270e-07 1.24211929e-06 2.32690477e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:39:01 -26572.463470 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 30.413985 Iterations: 107 Function evaluations: 268 Step Time Energy fmax FIRE: 0 23:39:26 -26572.463470 0.0007 FIRE: 1 23:39:26 -26572.463470 0.0011 FIRE: 2 23:39:26 -26572.463470 0.0003 FIRE: 3 23:39:26 -26572.463470 0.0007 FIRE: 4 23:39:26 -26572.463470 0.0006 FIRE: 5 23:39:26 -26572.463470 0.0003 FIRE: 6 23:39:26 -26572.463470 0.0002 FIRE: 7 23:39:26 -26572.463470 0.0002 FIRE: 8 23:39:26 -26572.463470 0.0002 FIRE: 9 23:39:26 -26572.463470 0.0001 FIRE: 10 23:39:26 -26572.463470 0.0001 FIRE: 11 23:39:26 -26572.463470 0.0001 FIRE: 12 23:39:26 -26572.463470 0.0001 FIRE: 13 23:39:26 -26572.463470 0.0001 FIRE: 14 23:39:26 -26572.463470 0.0001 FIRE: 15 23:39:26 -26572.463470 0.0001 FIRE: 16 23:39:26 -26572.463470 0.0001 FIRE: 17 23:39:26 -26572.463470 0.0001 FIRE: 18 23:39:26 -26572.463470 0.0001 FIRE: 19 23:39:26 -26572.463470 0.0001 Optimization terminated successfully. Current function value: 30.413985 Iterations: 176 Function evaluations: 412 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 30.4139848877 Vacancy Formation Energy (unrelaxed): 30.826045718 Unrelaxed Cell Volume: 12599.5464837 Relaxed Cell Volume: 12598.9939539 Relaxation Volume: 0.552529781762 Relaxed Cell Vector: [23.269048618659063, 7.426846465113953e-07, 23.26904726841751, -4.202620240986609e-07, 1.262506588951085e-06, 23.26904764374268] Unrelaxed Cell Vector: [23.269388526660002, 0.0, 23.269388526660002, 0.0, 0.0, 23.269388526660002] Relaxed Cell: [[ 2.32690486e+01 0.00000000e+00 0.00000000e+00] [ 7.42684647e-07 2.32690473e+01 0.00000000e+00] [-4.20262024e-07 1.26250659e-06 2.32690476e+01]] Unrelaxed Cell: [[23.26938853 0. 0. ] [ 0. 23.26938853 0. ] [ 0. 0. 23.26938853]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [30.826045718579735, 30.82604571871525, 30.826045718018577] Formation Energy By Size: [30.415254986843138, 30.41418634447291, 30.413984887723927] Relaxation Volume By Size: [0.553057271697071, 0.552756734436116, 0.5525297817621322] [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: [30.82604572 30.82604572] Fitting Results: (array([ 3.08260457e+01, -1.77724996e-08]), 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: [30.41525499 30.41418634] Fitting Results: (array([30.41306515, 0.14014982]), 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: [0.55305727 0.55275673] Fitting Results: (array([0.55244142, 0.03941472]), 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: [30.82604572 30.82604572] Fitting Results: (array([3.08260457e+01, 2.06703949e-07]), 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: [30.41418634 30.41398489] Fitting Results: (array([30.41370816, 0.05977288]), 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: [0.55275673 0.55252978] Fitting Results: (array([0.55221803, 0.06733761]), 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: [30.82604572 30.82604572 30.82604572] Fitting Results: (array([3.08260457e+01, 3.93114086e-08]), array([1.74791343e-19]), 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: [30.41525499 30.41418634 30.41398489] Fitting Results: (array([30.41334795, 0.11971013]), array([2.24096485e-08]), 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: [0.55305727 0.55275673 0.55252978] Fitting Results: (array([0.55234317, 0.04651545]), array([2.70453542e-09]), 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: [30.82604572 30.82604572 30.82604572] Fitting Results: (array([ 3.08260457e+01, 1.18027987e-06, -3.96104166e-06]), 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: [30.41525499 30.41418634 30.41398489] Fitting Results: (array([30.41422768, -0.28882669, 1.41829631]), 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: [0.55305727 0.55275673 0.55252978] Fitting Results: (array([ 0.55203755, 0.18844082, -0.492715 ]), 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: [30.82604572 30.82604572 30.82604572] Fitting Results: (array([ 3.08260457e+01, 6.41520734e-07, -7.65671804e-06]), 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: [30.41525499 30.41418634 30.41398489] Fitting Results: (array([30.41407638, -0.09591781, 2.74157554]), 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: [0.55305727 0.55275673 0.55252978] Fitting Results: (array([ 0.55209011, 0.12142443, -0.95242115]), 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: [30.82604572 30.82604572 30.82604572] Fitting Results: (array([ 3.08260457e+01, 4.64547742e-07, -2.04156885e-05]), 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: [30.41525499 30.41418634 30.41398489] Fitting Results: (array([30.4139789 , -0.03255061, 7.31007095]), 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: [0.55305727 0.55275673 0.55252978] Fitting Results: (array([ 0.55212398, 0.09941071, -2.5395128 ]), 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: [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([30.826045718857404, 30.82604571706161]) list([30.826045718067604]) list([30.826045715610686]) list([30.826045716033246]) list([30.82604571630547])] Formation Energy Fits By Size: [list([30.41306514592053, 30.4137081614204]) list([30.413347951220175]) list([30.41422768387722]) list([30.414076382799013]) list([30.413978904788728])] Relaxation Volume Fits By Size: [list([0.5524414166541302, 0.5522180335835831]) list([0.5523431703191402]) list([0.552037551897446]) list([0.552090113771049]) list([0.5521239775538789])] [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" 30.82604571706161 "source-unit" "eV" "source-std-uncert-value" 3.5607013189104423e-07 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.87823142111 "source-unit" "angstrom" } "host-b" { "source-value" 3.87823142111 "source-unit" "angstrom" } "host-c" { "source-value" 3.87823142111 "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" [ "Ir" ] } "reservoir-cohesive-potential-energy" { "source-value" 30.826045718556994 "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" 3.87823142111 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.87823142111 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.87823142111 "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" [ "Ir" ] } } { "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" 30.4137081614204 "source-unit" "eV" "source-std-uncert-value" 0.0005195225788393182 } "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" 3.87823142111 "source-unit" "angstrom" } "host-b" { "source-value" 3.87823142111 "source-unit" "angstrom" } "host-c" { "source-value" 3.87823142111 "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" [ "Ir" ] } "reservoir-cohesive-potential-energy" { "source-value" 30.826045718556994 "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" 3.87823142111 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.87823142111 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.87823142111 "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" [ "Ir" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.5522180335835831 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0008840147262643875 } "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" 3.87823142111 "source-unit" "angstrom" } "host-b" { "source-value" 3.87823142111 "source-unit" "angstrom" } "host-c" { "source-value" 3.87823142111 "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" [ "Ir" ] } } ]