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: Ca fcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ca__MO_562200212426_001 [5.57215134054] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.28860536 0. 0. ] [ 0. 22.28860536 0. ] [ 0. 0. 22.28860536]] Unrelaxed Cell Vector: [22.28860536216, 0.0, 22.28860536216, 0.0, 0.0, 22.28860536216] Unrelaxed Cell Energy: -469.044158501 Energy of Unrelaxed Cell With Vacancy: -469.044158501 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:10 -465.379751 0.2861 FIRE: 1 22:16:10 -465.390027 0.2781 FIRE: 2 22:16:10 -465.409378 0.2624 FIRE: 3 22:16:10 -465.435567 0.2393 FIRE: 4 22:16:10 -465.465618 0.2097 FIRE: 5 22:16:10 -465.496225 0.1744 FIRE: 6 22:16:10 -465.524205 0.1346 FIRE: 7 22:16:11 -465.546962 0.0918 FIRE: 8 22:16:11 -465.564162 0.0470 FIRE: 9 22:16:11 -465.573332 0.0513 FIRE: 10 22:16:11 -465.574466 0.0540 FIRE: 11 22:16:11 -465.574988 0.0529 FIRE: 12 22:16:11 -465.576001 0.0507 FIRE: 13 22:16:11 -465.577442 0.0474 FIRE: 14 22:16:11 -465.579225 0.0432 FIRE: 15 22:16:11 -465.581245 0.0402 FIRE: 16 22:16:11 -465.583383 0.0367 FIRE: 17 22:16:11 -465.585522 0.0328 FIRE: 18 22:16:11 -465.587751 0.0280 FIRE: 19 22:16:11 -465.589901 0.0225 FIRE: 20 22:16:11 -465.591761 0.0161 FIRE: 21 22:16:11 -465.593145 0.0124 FIRE: 22 22:16:11 -465.594005 0.0223 FIRE: 23 22:16:11 -465.594516 0.0302 FIRE: 24 22:16:11 -465.595002 0.0348 FIRE: 25 22:16:11 -465.595770 0.0352 FIRE: 26 22:16:11 -465.596913 0.0307 FIRE: 27 22:16:11 -465.598158 0.0208 FIRE: 28 22:16:11 -465.598888 0.0069 FIRE: 29 22:16:11 -465.598594 0.0103 FIRE: 30 22:16:11 -465.598670 0.0099 FIRE: 31 22:16:11 -465.598812 0.0091 FIRE: 32 22:16:11 -465.598999 0.0079 FIRE: 33 22:16:11 -465.599207 0.0064 FIRE: 34 22:16:11 -465.599410 0.0048 FIRE: 35 22:16:11 -465.599586 0.0038 FIRE: 36 22:16:11 -465.599724 0.0042 FIRE: 37 22:16:11 -465.599831 0.0047 FIRE: 38 22:16:11 -465.599909 0.0048 FIRE: 39 22:16:11 -465.599969 0.0043 FIRE: 40 22:16:11 -465.600022 0.0036 FIRE: 41 22:16:11 -465.600065 0.0027 FIRE: 42 22:16:12 -465.600070 0.0031 FIRE: 43 22:16:12 -465.600073 0.0030 FIRE: 44 22:16:12 -465.600080 0.0029 FIRE: 45 22:16:12 -465.600090 0.0027 FIRE: 46 22:16:12 -465.600101 0.0024 FIRE: 47 22:16:12 -465.600114 0.0021 FIRE: 48 22:16:12 -465.600127 0.0018 FIRE: 49 22:16:12 -465.600139 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.611340 Iterations: 313 Function evaluations: 576 Current VFE: 1.61134033169 Energy of Supercell: -469.044158501 Unrelaxed Cell Volume: 11072.5763663 Current Relaxed Cell Volume: 11062.7129205 Current Relaxation Volume: 9.86344582536 Current Cell: [[2.22819849e+01 0.00000000e+00 0.00000000e+00] [4.39083217e-05 2.22819847e+01 0.00000000e+00] [5.06549345e-05 3.54806851e-05 2.22819859e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:39 -465.600614 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.611340 Iterations: 219 Function evaluations: 437 Step Time Energy fmax FIRE: 0 22:16:58 -465.600614 0.0010 FIRE: 1 22:16:58 -465.600615 0.0009 FIRE: 2 22:16:58 -465.600617 0.0009 FIRE: 3 22:16:58 -465.600619 0.0009 FIRE: 4 22:16:58 -465.600622 0.0008 FIRE: 5 22:16:58 -465.600625 0.0008 FIRE: 6 22:16:58 -465.600628 0.0007 FIRE: 7 22:16:58 -465.600631 0.0007 FIRE: 8 22:16:58 -465.600634 0.0006 FIRE: 9 22:16:58 -465.600637 0.0005 FIRE: 10 22:16:58 -465.600640 0.0003 FIRE: 11 22:16:58 -465.600641 0.0002 FIRE: 12 22:16:58 -465.600641 0.0002 FIRE: 13 22:16:58 -465.600641 0.0002 FIRE: 14 22:16:59 -465.600641 0.0002 FIRE: 15 22:16:59 -465.600641 0.0002 FIRE: 16 22:16:59 -465.600641 0.0002 FIRE: 17 22:16:59 -465.600641 0.0002 FIRE: 18 22:16:59 -465.600641 0.0002 FIRE: 19 22:16:59 -465.600641 0.0002 Optimization terminated successfully. Current function value: 1.611314 Iterations: 256 Function evaluations: 549 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.61131357629 Vacancy Formation Energy (unrelaxed): 1.83220374415 Unrelaxed Cell Volume: 11072.5763663 Relaxed Cell Volume: 11062.7129205 Relaxation Volume: 9.86344582536 Relaxed Cell Vector: [22.281967563165075, 4.5154511462616585e-05, 22.281963914649584, 1.0645948240070474e-05, 4.265590846766544e-05, 22.281966545655845] Unrelaxed Cell Vector: [22.28860536216, 0.0, 22.28860536216, 0.0, 0.0, 22.28860536216] Relaxed Cell: [[2.22819676e+01 0.00000000e+00 0.00000000e+00] [4.51545115e-05 2.22819639e+01 0.00000000e+00] [1.06459482e-05 4.26559085e-05 2.22819665e+01]] Unrelaxed Cell: [[22.28860536 0. 0. ] [ 0. 22.28860536 0. ] [ 0. 0. 22.28860536]] Supercell Size: 5 Unrelaxed Cell: [[27.8607567 0. 0. ] [ 0. 27.8607567 0. ] [ 0. 0. 27.8607567]] Unrelaxed Cell Vector: [27.860756702699998, 0.0, 27.860756702699998, 0.0, 0.0, 27.860756702699998] Unrelaxed Cell Energy: -916.101872073 Energy of Unrelaxed Cell With Vacancy: -916.101872073 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:25 -912.437465 0.2861 FIRE: 1 22:17:25 -912.447741 0.2781 FIRE: 2 22:17:25 -912.467092 0.2624 FIRE: 3 22:17:25 -912.493282 0.2394 FIRE: 4 22:17:26 -912.523335 0.2097 FIRE: 5 22:17:26 -912.553945 0.1745 FIRE: 6 22:17:26 -912.581932 0.1346 FIRE: 7 22:17:26 -912.604702 0.0918 FIRE: 8 22:17:26 -912.621931 0.0471 FIRE: 9 22:17:26 -912.631157 0.0514 FIRE: 10 22:17:26 -912.632388 0.0539 FIRE: 11 22:17:26 -912.632913 0.0528 FIRE: 12 22:17:26 -912.633930 0.0506 FIRE: 13 22:17:26 -912.635377 0.0474 FIRE: 14 22:17:26 -912.637168 0.0433 FIRE: 15 22:17:26 -912.639195 0.0402 FIRE: 16 22:17:26 -912.641340 0.0367 FIRE: 17 22:17:26 -912.643483 0.0328 FIRE: 18 22:17:26 -912.645714 0.0280 FIRE: 19 22:17:26 -912.647857 0.0224 FIRE: 20 22:17:26 -912.649699 0.0160 FIRE: 21 22:17:26 -912.651047 0.0125 FIRE: 22 22:17:26 -912.651855 0.0224 FIRE: 23 22:17:26 -912.652305 0.0302 FIRE: 24 22:17:27 -912.652742 0.0348 FIRE: 25 22:17:27 -912.653502 0.0352 FIRE: 26 22:17:27 -912.654721 0.0306 FIRE: 27 22:17:27 -912.656165 0.0208 FIRE: 28 22:17:27 -912.657226 0.0071 FIRE: 29 22:17:27 -912.657313 0.0102 FIRE: 30 22:17:27 -912.657385 0.0098 FIRE: 31 22:17:27 -912.657519 0.0090 FIRE: 32 22:17:27 -912.657696 0.0079 FIRE: 33 22:17:27 -912.657896 0.0065 FIRE: 34 22:17:27 -912.658094 0.0049 FIRE: 35 22:17:27 -912.658273 0.0038 FIRE: 36 22:17:27 -912.658420 0.0035 FIRE: 37 22:17:27 -912.658547 0.0038 FIRE: 38 22:17:27 -912.658654 0.0038 FIRE: 39 22:17:27 -912.658750 0.0037 FIRE: 40 22:17:27 -912.658843 0.0032 FIRE: 41 22:17:27 -912.658922 0.0023 FIRE: 42 22:17:27 -912.658960 0.0014 FIRE: 43 22:17:27 -912.658963 0.0014 FIRE: 44 22:17:27 -912.658969 0.0014 FIRE: 45 22:17:27 -912.658978 0.0014 FIRE: 46 22:17:27 -912.658989 0.0013 FIRE: 47 22:17:27 -912.659001 0.0013 FIRE: 48 22:17:27 -912.659014 0.0012 FIRE: 49 22:17:28 -912.659026 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610392 Iterations: 216 Function evaluations: 453 Current VFE: 1.61039151741 Energy of Supercell: -916.101872073 Unrelaxed Cell Volume: 21626.1257155 Current Relaxed Cell Volume: 21616.2752594 Current Relaxation Volume: 9.85045602698 Current Cell: [[2.78565269e+01 0.00000000e+00 0.00000000e+00] [5.73282561e-05 2.78565254e+01 0.00000000e+00] [7.39771319e-05 4.70780928e-06 2.78565257e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:12 -912.659277 0.0011 FIRE: 1 22:18:12 -912.659278 0.0011 FIRE: 2 22:18:12 -912.659280 0.0011 FIRE: 3 22:18:12 -912.659283 0.0010 FIRE: 4 22:18:12 -912.659287 0.0010 FIRE: 5 22:18:12 -912.659291 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610377 Iterations: 217 Function evaluations: 447 Current VFE: 1.61037686637 Energy of Supercell: -916.101872073 Unrelaxed Cell Volume: 21626.1257155 Current Relaxed Cell Volume: 21616.2682749 Current Relaxation Volume: 9.8574405149 Current Cell: [[ 2.78565217e+01 0.00000000e+00 0.00000000e+00] [ 4.52904051e-07 2.78565223e+01 0.00000000e+00] [-3.93585720e-07 1.15559884e-05 2.78565250e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:54 -912.659291 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610377 Iterations: 124 Function evaluations: 302 Step Time Energy fmax FIRE: 0 22:19:22 -912.659291 0.0010 FIRE: 1 22:19:22 -912.659292 0.0010 FIRE: 2 22:19:22 -912.659294 0.0009 FIRE: 3 22:19:22 -912.659296 0.0009 FIRE: 4 22:19:22 -912.659299 0.0009 FIRE: 5 22:19:22 -912.659302 0.0008 FIRE: 6 22:19:22 -912.659306 0.0008 FIRE: 7 22:19:22 -912.659310 0.0007 FIRE: 8 22:19:22 -912.659315 0.0006 FIRE: 9 22:19:22 -912.659321 0.0006 FIRE: 10 22:19:23 -912.659327 0.0005 FIRE: 11 22:19:23 -912.659333 0.0004 FIRE: 12 22:19:23 -912.659340 0.0004 FIRE: 13 22:19:23 -912.659346 0.0003 FIRE: 14 22:19:23 -912.659353 0.0003 FIRE: 15 22:19:23 -912.659359 0.0003 FIRE: 16 22:19:23 -912.659364 0.0003 FIRE: 17 22:19:23 -912.659367 0.0002 FIRE: 18 22:19:23 -912.659369 0.0002 FIRE: 19 22:19:23 -912.659369 0.0001 Optimization terminated successfully. Current function value: 1.610300 Iterations: 219 Function evaluations: 487 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.61029971715 Vacancy Formation Energy (unrelaxed): 1.83220374414 Unrelaxed Cell Volume: 21626.1257155 Relaxed Cell Volume: 21616.2682749 Relaxation Volume: 9.8574405149 Relaxed Cell Vector: [27.856493428985758, 4.646709904397603e-07, 27.856498111974588, -4.050716058208206e-07, 1.1401602738654533e-05, 27.856492990327666] Unrelaxed Cell Vector: [27.860756702699998, 0.0, 27.860756702699998, 0.0, 0.0, 27.860756702699998] Relaxed Cell: [[ 2.78564934e+01 0.00000000e+00 0.00000000e+00] [ 4.64670990e-07 2.78564981e+01 0.00000000e+00] [-4.05071606e-07 1.14016027e-05 2.78564930e+01]] Unrelaxed Cell: [[27.8607567 0. 0. ] [ 0. 27.8607567 0. ] [ 0. 0. 27.8607567]] Supercell Size: 6 Unrelaxed Cell: [[33.43290804 0. 0. ] [ 0. 33.43290804 0. ] [ 0. 0. 33.43290804]] Unrelaxed Cell Vector: [33.43290804324, 0.0, 33.43290804324, 0.0, 0.0, 33.43290804324] Unrelaxed Cell Energy: -1583.02403494 Energy of Unrelaxed Cell With Vacancy: -1583.02403494 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:09 -1579.359627 0.2861 FIRE: 1 22:20:09 -1579.369903 0.2781 FIRE: 2 22:20:09 -1579.389255 0.2624 FIRE: 3 22:20:09 -1579.415445 0.2394 FIRE: 4 22:20:09 -1579.445497 0.2097 FIRE: 5 22:20:09 -1579.476108 0.1745 FIRE: 6 22:20:09 -1579.504094 0.1346 FIRE: 7 22:20:09 -1579.526863 0.0918 FIRE: 8 22:20:09 -1579.544090 0.0471 FIRE: 9 22:20:09 -1579.553314 0.0514 FIRE: 10 22:20:09 -1579.554542 0.0539 FIRE: 11 22:20:09 -1579.555066 0.0528 FIRE: 12 22:20:09 -1579.556084 0.0506 FIRE: 13 22:20:10 -1579.557532 0.0474 FIRE: 14 22:20:10 -1579.559323 0.0433 FIRE: 15 22:20:10 -1579.561351 0.0403 FIRE: 16 22:20:10 -1579.563499 0.0367 FIRE: 17 22:20:10 -1579.565644 0.0328 FIRE: 18 22:20:10 -1579.567878 0.0280 FIRE: 19 22:20:10 -1579.570027 0.0224 FIRE: 20 22:20:10 -1579.571877 0.0160 FIRE: 21 22:20:10 -1579.573237 0.0124 FIRE: 22 22:20:10 -1579.574059 0.0224 FIRE: 23 22:20:10 -1579.574523 0.0302 FIRE: 24 22:20:10 -1579.574969 0.0348 FIRE: 25 22:20:11 -1579.575727 0.0352 FIRE: 26 22:20:11 -1579.576925 0.0306 FIRE: 27 22:20:11 -1579.578322 0.0207 FIRE: 28 22:20:11 -1579.579321 0.0069 FIRE: 29 22:20:11 -1579.579372 0.0103 FIRE: 30 22:20:11 -1579.579450 0.0099 FIRE: 31 22:20:11 -1579.579594 0.0091 FIRE: 32 22:20:11 -1579.579787 0.0079 FIRE: 33 22:20:11 -1579.580006 0.0065 FIRE: 34 22:20:11 -1579.580225 0.0049 FIRE: 35 22:20:11 -1579.580425 0.0032 FIRE: 36 22:20:11 -1579.580594 0.0037 FIRE: 37 22:20:12 -1579.580744 0.0040 FIRE: 38 22:20:12 -1579.580874 0.0040 FIRE: 39 22:20:12 -1579.580996 0.0039 FIRE: 40 22:20:12 -1579.581117 0.0033 FIRE: 41 22:20:12 -1579.581231 0.0022 FIRE: 42 22:20:12 -1579.581310 0.0017 FIRE: 43 22:20:12 -1579.581329 0.0035 FIRE: 44 22:20:12 -1579.581335 0.0035 FIRE: 45 22:20:12 -1579.581348 0.0033 FIRE: 46 22:20:12 -1579.581365 0.0031 FIRE: 47 22:20:12 -1579.581386 0.0028 FIRE: 48 22:20:12 -1579.581409 0.0024 FIRE: 49 22:20:12 -1579.581433 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610238 Iterations: 277 Function evaluations: 529 Current VFE: 1.61023806698 Energy of Supercell: -1583.02403494 Unrelaxed Cell Volume: 37369.9452363 Current Relaxed Cell Volume: 37360.1202432 Current Relaxation Volume: 9.82499309607 Current Cell: [[3.34299787e+01 0.00000000e+00 0.00000000e+00] [2.59940546e-05 3.34299741e+01 0.00000000e+00] [3.27838173e-05 2.06568304e-05 3.34299806e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:42 -1579.581593 0.0017 FIRE: 1 22:21:42 -1579.581595 0.0017 FIRE: 2 22:21:42 -1579.581600 0.0016 FIRE: 3 22:21:42 -1579.581606 0.0016 FIRE: 4 22:21:42 -1579.581614 0.0015 FIRE: 5 22:21:42 -1579.581624 0.0015 FIRE: 6 22:21:42 -1579.581634 0.0014 FIRE: 7 22:21:42 -1579.581646 0.0013 FIRE: 8 22:21:42 -1579.581659 0.0011 FIRE: 9 22:21:42 -1579.581674 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610158 Iterations: 161 Function evaluations: 350 Current VFE: 1.61015767895 Energy of Supercell: -1583.02403494 Unrelaxed Cell Volume: 37369.9452363 Current Relaxed Cell Volume: 37360.0952981 Current Relaxation Volume: 9.84993815791 Current Cell: [[3.34299667e+01 0.00000000e+00 0.00000000e+00] [2.65736149e-05 3.34299736e+01 0.00000000e+00] [2.92501583e-05 2.19486994e-05 3.34299708e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:41 -1579.581674 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610158 Iterations: 210 Function evaluations: 416 Step Time Energy fmax FIRE: 0 22:23:53 -1579.581674 0.0010 FIRE: 1 22:23:53 -1579.581674 0.0010 FIRE: 2 22:23:53 -1579.581676 0.0009 FIRE: 3 22:23:53 -1579.581679 0.0009 FIRE: 4 22:23:53 -1579.581682 0.0009 FIRE: 5 22:23:53 -1579.581687 0.0008 FIRE: 6 22:23:53 -1579.581692 0.0008 FIRE: 7 22:23:53 -1579.581697 0.0007 FIRE: 8 22:23:53 -1579.581704 0.0006 FIRE: 9 22:23:53 -1579.581711 0.0006 FIRE: 10 22:23:53 -1579.581720 0.0005 FIRE: 11 22:23:53 -1579.581731 0.0005 FIRE: 12 22:23:53 -1579.581742 0.0005 FIRE: 13 22:23:53 -1579.581754 0.0004 FIRE: 14 22:23:54 -1579.581767 0.0004 FIRE: 15 22:23:54 -1579.581780 0.0004 FIRE: 16 22:23:54 -1579.581793 0.0003 FIRE: 17 22:23:54 -1579.581805 0.0002 FIRE: 18 22:23:54 -1579.581813 0.0001 FIRE: 19 22:23:54 -1579.581817 0.0001 Optimization terminated successfully. Current function value: 1.610016 Iterations: 178 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.61001641631 Vacancy Formation Energy (unrelaxed): 1.83220374415 Unrelaxed Cell Volume: 37369.9452363 Relaxed Cell Volume: 37360.0952981 Relaxation Volume: 9.84993815791 Relaxed Cell Vector: [33.42994553900413, 2.7049323891365495e-05, 33.42994657679634, 2.854083767286283e-05, 2.2420898175691847e-05, 33.42994429178411] Unrelaxed Cell Vector: [33.43290804324, 0.0, 33.43290804324, 0.0, 0.0, 33.43290804324] Relaxed Cell: [[3.34299455e+01 0.00000000e+00 0.00000000e+00] [2.70493239e-05 3.34299466e+01 0.00000000e+00] [2.85408377e-05 2.24208982e-05 3.34299443e+01]] Unrelaxed Cell: [[33.43290804 0. 0. ] [ 0. 33.43290804 0. ] [ 0. 0. 33.43290804]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8322037441479324, 1.8322037441447492, 1.832203744145545] Formation Energy By Size: [1.6113135762938668, 1.6102997171497009, 1.6100164163076442] Relaxation Volume By Size: [9.863445825358212, 9.857440514904738, 9.849938157909492] [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: [1.83220374 1.83220374] Fitting Results: (array([1.83220374e+00, 4.17469562e-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: [1.61131358 1.61029972] Fitting Results: (array([1.609236 , 0.13296513]), 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: [9.86344583 9.85744051] Fitting Results: (array([9.85113986, 0.7875817 ]), 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: [1.83220374 1.83220374] Fitting Results: (array([ 1.83220374e+00, -2.36186765e-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: [1.61029972 1.61001642] Fitting Results: (array([1.60962727, 0.08405629]), 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: [9.85744051 9.84993816] Fitting Results: (array([9.83963272, 2.22597405]), 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: [1.83220374 1.83220374 1.83220374] Fitting Results: (array([1.83220374e+00, 2.51292943e-10]), array([1.48194968e-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: [1.61131358 1.61029972 1.61001642] Fitting Results: (array([1.60940808, 0.12052772]), array([8.29749228e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [9.86344583 9.85744051 9.84993816] Fitting Results: (array([9.84607889, 1.15336191]), array([7.17673428e-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: [1.83220374 1.83220374 1.83220374] Fitting Results: (array([ 1.83220374e+00, -3.07094251e-09, 1.15336344e-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: [1.61131358 1.61029972 1.61001642] Fitting Results: (array([ 1.60994339, -0.12806426, 0.86302401]), 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: [9.86344583 9.85744051 9.84993816] Fitting Results: (array([ 9.83033556, 8.46436743, -25.38124279]), 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: [1.83220374 1.83220374 1.83220374] Fitting Results: (array([ 1.83220374e+00, -1.50220089e-09, 2.22945866e-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: [1.61131358 1.61029972 1.61001642] Fitting Results: (array([ 1.60985133, -0.01068047, 1.66823075]), 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: [9.86344583 9.85744051 9.84993816] Fitting Results: (array([ 9.83304319, 5.01215017, -49.06209936]), 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: [1.83220374 1.83220374 1.83220374] Fitting Results: (array([ 1.83220374e+00, -9.86896614e-10, 5.94457484e-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: [1.61131358 1.61029972 1.61001642] Fitting Results: (array([1.60979201, 0.02787806, 4.44813028]), 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: [9.86344583 9.85744051 9.84993816] Fitting Results: (array([ 9.83478761, 3.87815694, -130.81799942]), 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([1.8322037441414083, 1.8322037441466386]) list([1.8322037441437087]) list([1.8322037441508636]) list([1.8322037441496333]) list([1.8322037441488395])] Formation Energy Fits By Size: [list([1.609235996080411, 1.609627266799325]) list([1.6094080812524345]) list([1.6099433928106328]) list([1.609851327095797]) list([1.6097920123651825])] Relaxation Volume Fits By Size: [list([9.851139861314202, 9.839632722476464]) list([9.846078894902288]) list([9.830335563945306]) list([9.833043185322529]) list([9.834787611386883])] [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" 1.8322037441466386 "source-unit" "eV" "source-std-uncert-value" 0.00014126263749858486 } "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" 5.57215134054 "source-unit" "angstrom" } "host-b" { "source-value" 5.57215134054 "source-unit" "angstrom" } "host-c" { "source-value" 5.57215134054 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8322037441456471 "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" 5.57215134054 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.57215134054 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.57215134054 "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" [ "Ca" ] } } { "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" 1.609627266799325 "source-unit" "eV" "source-std-uncert-value" 0.000346252491367854 } "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" 5.57215134054 "source-unit" "angstrom" } "host-b" { "source-value" 5.57215134054 "source-unit" "angstrom" } "host-c" { "source-value" 5.57215134054 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8322037441456471 "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" 5.57215134054 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.57215134054 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.57215134054 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.839632722476464 "source-unit" "angstrom^3" "source-std-uncert-value" 0.08403188717583283 } "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" 5.57215134054 "source-unit" "angstrom" } "host-b" { "source-value" 5.57215134054 "source-unit" "angstrom" } "host-c" { "source-value" 5.57215134054 "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" [ "Ca" ] } } ]