Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: V bcc model_V_PF_cubicsplines_derletnguyenmanhdudarev__MO_683890323730_001 [3.03989996016] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.1994998 0. 0. ] [ 0. 15.1994998 0. ] [ 0. 0. 15.1994998]] Unrelaxed Cell Vector: [15.1994998008, 0.0, 15.1994998008, 0.0, 0.0, 15.1994998008] Unrelaxed Cell Energy: -1327.50001533 Energy of Unrelaxed Cell With Vacancy: -1327.50001533 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:35 -1319.516091 0.3291 FIRE: 1 22:02:35 -1319.530324 0.3198 FIRE: 2 22:02:35 -1319.556958 0.2947 FIRE: 3 22:02:35 -1319.591437 0.2426 FIRE: 4 22:02:35 -1319.625677 0.1712 FIRE: 5 22:02:35 -1319.651576 0.1040 FIRE: 6 22:02:35 -1319.666185 0.0881 FIRE: 7 22:02:35 -1319.670825 0.0659 FIRE: 8 22:02:35 -1319.671106 0.0642 FIRE: 9 22:02:35 -1319.671638 0.0609 FIRE: 10 22:02:35 -1319.672368 0.0560 FIRE: 11 22:02:35 -1319.673219 0.0498 FIRE: 12 22:02:35 -1319.674106 0.0423 FIRE: 13 22:02:35 -1319.674942 0.0339 FIRE: 14 22:02:35 -1319.675650 0.0248 FIRE: 15 22:02:35 -1319.676217 0.0153 FIRE: 16 22:02:35 -1319.676556 0.0135 FIRE: 17 22:02:35 -1319.676636 0.0202 FIRE: 18 22:02:35 -1319.676646 0.0198 FIRE: 19 22:02:35 -1319.676666 0.0190 FIRE: 20 22:02:35 -1319.676694 0.0179 FIRE: 21 22:02:35 -1319.676729 0.0164 FIRE: 22 22:02:35 -1319.676770 0.0146 FIRE: 23 22:02:35 -1319.676814 0.0125 FIRE: 24 22:02:35 -1319.676858 0.0102 FIRE: 25 22:02:35 -1319.676906 0.0078 FIRE: 26 22:02:35 -1319.676955 0.0070 FIRE: 27 22:02:35 -1319.677000 0.0060 FIRE: 28 22:02:35 -1319.677036 0.0048 FIRE: 29 22:02:35 -1319.677060 0.0068 FIRE: 30 22:02:35 -1319.677072 0.0096 FIRE: 31 22:02:35 -1319.677077 0.0112 FIRE: 32 22:02:35 -1319.677078 0.0110 FIRE: 33 22:02:35 -1319.677081 0.0107 FIRE: 34 22:02:35 -1319.677085 0.0102 FIRE: 35 22:02:35 -1319.677090 0.0096 FIRE: 36 22:02:35 -1319.677095 0.0088 FIRE: 37 22:02:35 -1319.677101 0.0079 FIRE: 38 22:02:35 -1319.677107 0.0068 FIRE: 39 22:02:36 -1319.677114 0.0056 FIRE: 40 22:02:36 -1319.677120 0.0042 FIRE: 41 22:02:36 -1319.677126 0.0026 FIRE: 42 22:02:36 -1319.677131 0.0019 FIRE: 43 22:02:36 -1319.677133 0.0015 FIRE: 44 22:02:36 -1319.677134 0.0028 FIRE: 45 22:02:36 -1319.677134 0.0027 FIRE: 46 22:02:36 -1319.677134 0.0027 FIRE: 47 22:02:36 -1319.677135 0.0025 FIRE: 48 22:02:36 -1319.677135 0.0024 FIRE: 49 22:02:36 -1319.677136 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.512512 Iterations: 256 Function evaluations: 505 Current VFE: 2.5125118998 Energy of Supercell: -1327.50001533 Unrelaxed Cell Volume: 3511.46131334 Current Relaxed Cell Volume: 3509.87513592 Current Relaxation Volume: 1.5861774241 Current Cell: [[1.51972109e+01 0.00000000e+00 0.00000000e+00] [6.05095109e-05 1.51972111e+01 0.00000000e+00] [4.08618478e-05 3.68984664e-05 1.51972106e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:44 -1319.677503 0.0019 FIRE: 1 22:02:44 -1319.677504 0.0016 FIRE: 2 22:02:44 -1319.677506 0.0012 FIRE: 3 22:02:44 -1319.677507 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.512508 Iterations: 273 Function evaluations: 518 Current VFE: 2.51250818564 Energy of Supercell: -1327.50001533 Unrelaxed Cell Volume: 3511.46131334 Current Relaxed Cell Volume: 3509.8723701 Current Relaxation Volume: 1.58894324056 Current Cell: [[ 1.51972074e+01 0.00000000e+00 0.00000000e+00] [ 3.42078006e-07 1.51972063e+01 0.00000000e+00] [-9.31933162e-07 4.20671001e-07 1.51972069e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:53 -1319.677507 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.512508 Iterations: 115 Function evaluations: 279 Step Time Energy fmax FIRE: 0 22:02:58 -1319.677507 0.0008 FIRE: 1 22:02:58 -1319.677507 0.0008 FIRE: 2 22:02:58 -1319.677508 0.0006 FIRE: 3 22:02:58 -1319.677508 0.0004 FIRE: 4 22:02:58 -1319.677508 0.0003 FIRE: 5 22:02:58 -1319.677509 0.0003 FIRE: 6 22:02:58 -1319.677509 0.0004 FIRE: 7 22:02:58 -1319.677509 0.0004 FIRE: 8 22:02:58 -1319.677509 0.0003 FIRE: 9 22:02:58 -1319.677509 0.0003 FIRE: 10 22:02:58 -1319.677509 0.0003 FIRE: 11 22:02:58 -1319.677509 0.0003 FIRE: 12 22:02:58 -1319.677509 0.0002 FIRE: 13 22:02:58 -1319.677509 0.0002 FIRE: 14 22:02:58 -1319.677509 0.0001 FIRE: 15 22:02:58 -1319.677509 0.0001 FIRE: 16 22:02:58 -1319.677509 0.0000 FIRE: 17 22:02:58 -1319.677509 0.0001 FIRE: 18 22:02:58 -1319.677509 0.0001 FIRE: 19 22:02:58 -1319.677509 0.0001 Optimization terminated successfully. Current function value: 2.512506 Iterations: 161 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.51250629861 Vacancy Formation Energy (unrelaxed): 2.67392429131 Unrelaxed Cell Volume: 3511.46131334 Relaxed Cell Volume: 3509.8723701 Relaxation Volume: 1.58894324056 Relaxed Cell Vector: [15.197207319139888, 3.430069476199688e-07, 15.19720738658679, -9.516187716645106e-07, 4.1972352617558943e-07, 15.197207741170665] Unrelaxed Cell Vector: [15.1994998008, 0.0, 15.1994998008, 0.0, 0.0, 15.1994998008] Relaxed Cell: [[ 1.51972073e+01 0.00000000e+00 0.00000000e+00] [ 3.43006948e-07 1.51972074e+01 0.00000000e+00] [-9.51618772e-07 4.19723526e-07 1.51972077e+01]] Unrelaxed Cell: [[15.1994998 0. 0. ] [ 0. 15.1994998 0. ] [ 0. 0. 15.1994998]] Supercell Size: 6 Unrelaxed Cell: [[18.23939976 0. 0. ] [ 0. 18.23939976 0. ] [ 0. 0. 18.23939976]] Unrelaxed Cell Vector: [18.23939976096, 0.0, 18.23939976096, 0.0, 0.0, 18.23939976096] Unrelaxed Cell Energy: -2293.92002649 Energy of Unrelaxed Cell With Vacancy: -2293.92002649 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:05 -2285.936102 0.3291 FIRE: 1 22:03:05 -2285.950335 0.3198 FIRE: 2 22:03:05 -2285.976969 0.2947 FIRE: 3 22:03:05 -2286.011450 0.2426 FIRE: 4 22:03:05 -2286.045700 0.1712 FIRE: 5 22:03:05 -2286.071643 0.1042 FIRE: 6 22:03:05 -2286.086430 0.0964 FIRE: 7 22:03:05 -2286.091650 0.0853 FIRE: 8 22:03:05 -2286.091977 0.0834 FIRE: 9 22:03:05 -2286.092598 0.0794 FIRE: 10 22:03:05 -2286.093455 0.0736 FIRE: 11 22:03:05 -2286.094466 0.0661 FIRE: 12 22:03:05 -2286.095536 0.0568 FIRE: 13 22:03:05 -2286.096567 0.0462 FIRE: 14 22:03:05 -2286.097470 0.0344 FIRE: 15 22:03:05 -2286.098238 0.0206 FIRE: 16 22:03:06 -2286.098755 0.0142 FIRE: 17 22:03:06 -2286.098965 0.0180 FIRE: 18 22:03:06 -2286.098977 0.0178 FIRE: 19 22:03:06 -2286.099001 0.0173 FIRE: 20 22:03:06 -2286.099035 0.0167 FIRE: 21 22:03:06 -2286.099079 0.0159 FIRE: 22 22:03:06 -2286.099131 0.0149 FIRE: 23 22:03:06 -2286.099188 0.0138 FIRE: 24 22:03:06 -2286.099249 0.0125 FIRE: 25 22:03:06 -2286.099318 0.0109 FIRE: 26 22:03:06 -2286.099393 0.0091 FIRE: 27 22:03:06 -2286.099471 0.0071 FIRE: 28 22:03:06 -2286.099547 0.0060 FIRE: 29 22:03:06 -2286.099617 0.0074 FIRE: 30 22:03:06 -2286.099678 0.0093 FIRE: 31 22:03:06 -2286.099730 0.0104 FIRE: 32 22:03:06 -2286.099777 0.0104 FIRE: 33 22:03:06 -2286.099821 0.0090 FIRE: 34 22:03:06 -2286.099860 0.0063 FIRE: 35 22:03:06 -2286.099884 0.0040 FIRE: 36 22:03:06 -2286.099875 0.0040 FIRE: 37 22:03:06 -2286.099876 0.0039 FIRE: 38 22:03:06 -2286.099878 0.0038 FIRE: 39 22:03:06 -2286.099882 0.0035 FIRE: 40 22:03:06 -2286.099886 0.0032 FIRE: 41 22:03:06 -2286.099890 0.0029 FIRE: 42 22:03:06 -2286.099895 0.0024 FIRE: 43 22:03:06 -2286.099899 0.0020 FIRE: 44 22:03:06 -2286.099904 0.0015 FIRE: 45 22:03:06 -2286.099909 0.0012 FIRE: 46 22:03:06 -2286.099913 0.0013 FIRE: 47 22:03:06 -2286.099916 0.0012 FIRE: 48 22:03:06 -2286.099918 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509894 Iterations: 311 Function evaluations: 590 Current VFE: 2.5098942104 Energy of Supercell: -2293.92002649 Unrelaxed Cell Volume: 6067.80514945 Current Relaxed Cell Volume: 6066.19883731 Current Relaxation Volume: 1.60631214359 Current Cell: [[ 1.82377907e+01 0.00000000e+00 0.00000000e+00] [ 4.26656667e-05 1.82377894e+01 0.00000000e+00] [-7.66042101e-06 2.43647818e-05 1.82377904e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:21 -2286.100132 0.0018 FIRE: 1 22:03:21 -2286.100133 0.0016 FIRE: 2 22:03:21 -2286.100134 0.0013 FIRE: 3 22:03:21 -2286.100135 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509891 Iterations: 217 Function evaluations: 433 Current VFE: 2.50989139606 Energy of Supercell: -2293.92002649 Unrelaxed Cell Volume: 6067.80514945 Current Relaxed Cell Volume: 6066.19258553 Current Relaxation Volume: 1.61256392384 Current Cell: [[ 1.82377832e+01 0.00000000e+00 0.00000000e+00] [ 2.45232240e-06 1.82377839e+01 0.00000000e+00] [-1.52768923e-05 1.26189811e-06 1.82377845e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:33 -2286.100135 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509891 Iterations: 154 Function evaluations: 334 Step Time Energy fmax FIRE: 0 22:03:41 -2286.100135 0.0009 FIRE: 1 22:03:41 -2286.100135 0.0008 FIRE: 2 22:03:41 -2286.100136 0.0007 FIRE: 3 22:03:41 -2286.100136 0.0005 FIRE: 4 22:03:41 -2286.100136 0.0003 FIRE: 5 22:03:41 -2286.100137 0.0003 FIRE: 6 22:03:41 -2286.100137 0.0004 FIRE: 7 22:03:41 -2286.100137 0.0003 FIRE: 8 22:03:41 -2286.100137 0.0002 FIRE: 9 22:03:41 -2286.100137 0.0002 FIRE: 10 22:03:41 -2286.100137 0.0002 FIRE: 11 22:03:41 -2286.100137 0.0002 FIRE: 12 22:03:41 -2286.100137 0.0002 FIRE: 13 22:03:41 -2286.100137 0.0001 FIRE: 14 22:03:41 -2286.100137 0.0001 FIRE: 15 22:03:41 -2286.100137 0.0001 FIRE: 16 22:03:41 -2286.100137 0.0001 FIRE: 17 22:03:41 -2286.100137 0.0001 FIRE: 18 22:03:41 -2286.100137 0.0001 FIRE: 19 22:03:41 -2286.100137 0.0001 Optimization terminated successfully. Current function value: 2.509889 Iterations: 192 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.50988909498 Vacancy Formation Energy (unrelaxed): 2.67392429131 Unrelaxed Cell Volume: 6067.80514945 Relaxed Cell Volume: 6066.19258553 Relaxation Volume: 1.61256392384 Relaxed Cell Vector: [18.237772314893952, 2.5093014933148016e-06, 18.23777208641688, -1.501126993331203e-05, 1.2908899631154797e-06, 18.237771851567544] Unrelaxed Cell Vector: [18.23939976096, 0.0, 18.23939976096, 0.0, 0.0, 18.23939976096] Relaxed Cell: [[ 1.82377723e+01 0.00000000e+00 0.00000000e+00] [ 2.50930149e-06 1.82377721e+01 0.00000000e+00] [-1.50112699e-05 1.29088996e-06 1.82377719e+01]] Unrelaxed Cell: [[18.23939976 0. 0. ] [ 0. 18.23939976 0. ] [ 0. 0. 18.23939976]] Supercell Size: 7 Unrelaxed Cell: [[21.27929972 0. 0. ] [ 0. 21.27929972 0. ] [ 0. 0. 21.27929972]] Unrelaxed Cell Vector: [21.27929972112, 0.0, 21.27929972112, 0.0, 0.0, 21.27929972112] Unrelaxed Cell Energy: -3642.66004207 Energy of Unrelaxed Cell With Vacancy: -3642.66004207 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:52 -3634.676118 0.3291 FIRE: 1 22:03:52 -3634.690351 0.3198 FIRE: 2 22:03:52 -3634.716985 0.2947 FIRE: 3 22:03:52 -3634.751466 0.2426 FIRE: 4 22:03:52 -3634.785716 0.1712 FIRE: 5 22:03:52 -3634.811661 0.1042 FIRE: 6 22:03:52 -3634.826455 0.0966 FIRE: 7 22:03:52 -3634.831710 0.0861 FIRE: 8 22:03:52 -3634.832041 0.0842 FIRE: 9 22:03:52 -3634.832673 0.0804 FIRE: 10 22:03:52 -3634.833546 0.0747 FIRE: 11 22:03:52 -3634.834579 0.0674 FIRE: 12 22:03:52 -3634.835679 0.0585 FIRE: 13 22:03:52 -3634.836747 0.0483 FIRE: 14 22:03:53 -3634.837698 0.0370 FIRE: 15 22:03:53 -3634.838532 0.0239 FIRE: 16 22:03:53 -3634.839136 0.0149 FIRE: 17 22:03:53 -3634.839451 0.0187 FIRE: 18 22:03:53 -3634.839525 0.0208 FIRE: 19 22:03:53 -3634.839548 0.0205 FIRE: 20 22:03:53 -3634.839592 0.0199 FIRE: 21 22:03:53 -3634.839656 0.0190 FIRE: 22 22:03:53 -3634.839736 0.0178 FIRE: 23 22:03:53 -3634.839826 0.0164 FIRE: 24 22:03:53 -3634.839923 0.0147 FIRE: 25 22:03:53 -3634.840020 0.0128 FIRE: 26 22:03:53 -3634.840124 0.0106 FIRE: 27 22:03:53 -3634.840226 0.0084 FIRE: 28 22:03:53 -3634.840318 0.0064 FIRE: 29 22:03:53 -3634.840392 0.0080 FIRE: 30 22:03:53 -3634.840442 0.0110 FIRE: 31 22:03:53 -3634.840474 0.0130 FIRE: 32 22:03:53 -3634.840502 0.0135 FIRE: 33 22:03:53 -3634.840539 0.0124 FIRE: 34 22:03:53 -3634.840593 0.0109 FIRE: 35 22:03:53 -3634.840655 0.0087 FIRE: 36 22:03:53 -3634.840700 0.0049 FIRE: 37 22:03:53 -3634.840697 0.0074 FIRE: 38 22:03:53 -3634.840699 0.0071 FIRE: 39 22:03:53 -3634.840704 0.0065 FIRE: 40 22:03:53 -3634.840710 0.0058 FIRE: 41 22:03:53 -3634.840717 0.0048 FIRE: 42 22:03:53 -3634.840723 0.0037 FIRE: 43 22:03:53 -3634.840729 0.0025 FIRE: 44 22:03:53 -3634.840734 0.0015 FIRE: 45 22:03:53 -3634.840739 0.0020 FIRE: 46 22:03:53 -3634.840742 0.0023 FIRE: 47 22:03:53 -3634.840745 0.0024 FIRE: 48 22:03:53 -3634.840748 0.0021 FIRE: 49 22:03:53 -3634.840750 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509150 Iterations: 259 Function evaluations: 517 Current VFE: 2.50915000484 Energy of Supercell: -3642.66004207 Unrelaxed Cell Volume: 9635.4498438 Current Relaxed Cell Volume: 9633.79700768 Current Relaxation Volume: 1.65283611871 Current Cell: [[2.12780821e+01 0.00000000e+00 0.00000000e+00] [2.63485199e-05 2.12780834e+01 0.00000000e+00] [6.35800450e-05 4.80640140e-05 2.12780833e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:13 -3634.840892 0.0010 FIRE: 1 22:04:13 -3634.840893 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509149 Iterations: 262 Function evaluations: 499 Current VFE: 2.50914944645 Energy of Supercell: -3642.66004207 Unrelaxed Cell Volume: 9635.4498438 Current Relaxed Cell Volume: 9633.79634443 Current Relaxation Volume: 1.65349937549 Current Cell: [[ 2.12780824e+01 0.00000000e+00 0.00000000e+00] [-6.66653111e-07 2.12780810e+01 0.00000000e+00] [-2.41904481e-07 8.17433096e-07 2.12780839e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:34 -3634.840893 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.509149 Iterations: 118 Function evaluations: 283 Step Time Energy fmax FIRE: 0 22:04:44 -3634.840893 0.0009 FIRE: 1 22:04:44 -3634.840893 0.0008 FIRE: 2 22:04:44 -3634.840894 0.0006 FIRE: 3 22:04:44 -3634.840894 0.0004 FIRE: 4 22:04:44 -3634.840895 0.0002 FIRE: 5 22:04:44 -3634.840895 0.0003 FIRE: 6 22:04:44 -3634.840895 0.0003 FIRE: 7 22:04:44 -3634.840895 0.0003 FIRE: 8 22:04:44 -3634.840895 0.0002 FIRE: 9 22:04:44 -3634.840895 0.0002 FIRE: 10 22:04:44 -3634.840895 0.0002 FIRE: 11 22:04:45 -3634.840895 0.0001 FIRE: 12 22:04:45 -3634.840895 0.0001 FIRE: 13 22:04:45 -3634.840895 0.0001 FIRE: 14 22:04:45 -3634.840895 0.0001 FIRE: 15 22:04:45 -3634.840895 0.0001 FIRE: 16 22:04:45 -3634.840895 0.0001 FIRE: 17 22:04:45 -3634.840895 0.0001 FIRE: 18 22:04:45 -3634.840895 0.0001 FIRE: 19 22:04:45 -3634.840895 0.0001 Optimization terminated successfully. Current function value: 2.509147 Iterations: 178 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.50914658469 Vacancy Formation Energy (unrelaxed): 2.67392429131 Unrelaxed Cell Volume: 9635.4498438 Relaxed Cell Volume: 9633.79634443 Relaxation Volume: 1.65349937549 Relaxed Cell Vector: [21.27807688407882, -6.71500107827378e-07, 21.27807575293653, -2.4758312655343614e-07, 8.144892190461082e-07, 21.27807677247438] Unrelaxed Cell Vector: [21.27929972112, 0.0, 21.27929972112, 0.0, 0.0, 21.27929972112] Relaxed Cell: [[ 2.12780769e+01 0.00000000e+00 0.00000000e+00] [-6.71500108e-07 2.12780758e+01 0.00000000e+00] [-2.47583127e-07 8.14489219e-07 2.12780768e+01]] Unrelaxed Cell: [[21.27929972 0. 0. ] [ 0. 21.27929972 0. ] [ 0. 0. 21.27929972]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.673924291307685, 2.673924291309959, 2.6739242913108683] Formation Energy By Size: [2.51250629860715, 2.5098890949789165, 2.50914658469037] Relaxation Volume By Size: [1.5889432405638217, 1.612563923835296, 1.6534993754885363] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, -6.74553130e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.5125063 2.50988909] Fitting Results: (array([2.50629404, 0.77653294]), 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: [1.58894324 1.61256392] Fitting Results: (array([ 1.64500992, -7.0083346 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, -5.30515320e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.50988909 2.50914658] Fitting Results: (array([2.50788373, 0.43315829]), 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: [1.61256392 1.65349938] Fitting Results: (array([ 1.72312188, -23.88051765]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.67392429 2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, -6.32772850e-10]), array([1.72382088e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.5125063 2.50988909 2.50914658] Fitting Results: (array([2.50700669, 0.67686365]), array([9.80196675e-08]), 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: [1.58894324 1.61256392 1.65349938] Fitting Results: (array([ 1.68002732, -11.90572182]), array([0.00023666]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.67392429 2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, 2.41731299e-10, -3.72802335e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.5125063 2.50988909 2.50914658] Fitting Results: (array([ 2.50955035, -1.40845498, 8.88974224]), 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: [1.58894324 1.61256392 1.65349938] Fitting Results: (array([ 1.80501345, -114.37070195, 436.8096317 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.67392429 2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, -1.78268243e-10, -8.73944257e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.5125063 2.50988909 2.50914658] Fitting Results: (array([ 2.50909304, -0.40693559, 20.83983507]), 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: [1.58894324 1.61256392 1.65349938] Fitting Results: (array([ 1.78254266, -65.15967806, 1023.99377111]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.67392429 2.67392429 2.67392429] Fitting Results: (array([ 2.67392429e+00, -3.16889327e-10, -2.83207882e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.5125063 2.50988909 2.50914658] Fitting Results: (array([ 2.50879526, -0.07638352, 67.53297482]), 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: [1.58894324 1.61256392 1.65349938] Fitting Results: (array([ 1.76791084e+00, -4.89175503e+01, 3.31832499e+03]), 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([2.673924291313082, 2.6739242913124146]) list([2.673924291312783]) list([2.673924291311715]) list([2.6739242913119075]) list([2.673924291312033])] Formation Energy Fits By Size: [list([2.5062940350500256, 2.5078837325460723]) list([2.507006692577388]) list([2.5095503508887007]) list([2.509093036096808]) list([2.5087952563396767])] Relaxation Volume Fits By Size: [list([1.6450099173400687, 1.7231218759381421]) list([1.6800273187075554]) list([1.8050134454361217]) list([1.7825426582710295]) list([1.7679108430241932])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.6739242913124146 "source-unit" "eV" "source-std-uncert-value" 2.8617632779060787e-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" 3.03989996016 "source-unit" "angstrom" } "host-b" { "source-value" 3.03989996016 "source-unit" "angstrom" } "host-c" { "source-value" 3.03989996016 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.310000061320068 "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" 3.03989996016 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.03989996016 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.03989996016 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.5078837325460723 "source-unit" "eV" "source-std-uncert-value" 0.001666620799604524 } "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" 3.03989996016 "source-unit" "angstrom" } "host-b" { "source-value" 3.03989996016 "source-unit" "angstrom" } "host-c" { "source-value" 3.03989996016 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.310000061320068 "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" 3.03989996016 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.03989996016 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.03989996016 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.7231218759381421 "source-unit" "angstrom^3" "source-std-uncert-value" 0.08229130356443093 } "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" 3.03989996016 "source-unit" "angstrom" } "host-b" { "source-value" 3.03989996016 "source-unit" "angstrom" } "host-c" { "source-value" 3.03989996016 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ] Using V potential atomic number is: 23.000000000000000