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: Zr hcp EAM_Mendelev_2019_CuZr__MO_945018740343_000 [3.22039986591263, 5.215353032512308] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.10199933 0. 0. ] [-8.05099966 13.94474047 0. ] [ 0. 0. 26.07676516]] Unrelaxed Cell Vector: [16.10199932956315, -8.050999664781575, 13.944740471121687, 0.0, 0.0, 26.07676516256154] Unrelaxed Cell Energy: -1617.1499477848379 Energy of Unrelaxed Cell With Vacancy: -1617.1499477848379 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:46 -1608.371914* 0.1720 FIRE: 1 15:48:46 -1608.375316* 0.1634 FIRE: 2 15:48:46 -1608.381454* 0.1468 FIRE: 3 15:48:46 -1608.389145* 0.1229 FIRE: 4 15:48:46 -1608.396953* 0.0934 FIRE: 5 15:48:46 -1608.403514* 0.0599 FIRE: 6 15:48:46 -1608.407865* 0.0266 FIRE: 7 15:48:46 -1608.409726* 0.0270 FIRE: 8 15:48:46 -1608.409510* 0.0382 FIRE: 9 15:48:46 -1608.409605* 0.0374 FIRE: 10 15:48:46 -1608.409787* 0.0358 FIRE: 11 15:48:46 -1608.410042* 0.0335 FIRE: 12 15:48:46 -1608.410347* 0.0305 FIRE: 13 15:48:46 -1608.410679* 0.0269 FIRE: 14 15:48:46 -1608.411010* 0.0227 FIRE: 15 15:48:46 -1608.411315* 0.0181 FIRE: 16 15:48:46 -1608.411593* 0.0127 FIRE: 17 15:48:46 -1608.411805* 0.0064 FIRE: 18 15:48:46 -1608.411907* 0.0057 FIRE: 19 15:48:46 -1608.411888* 0.0071 FIRE: 20 15:48:46 -1608.411891* 0.0070 FIRE: 21 15:48:46 -1608.411898* 0.0068 FIRE: 22 15:48:46 -1608.411907* 0.0066 FIRE: 23 15:48:46 -1608.411919* 0.0062 FIRE: 24 15:48:46 -1608.411933* 0.0058 FIRE: 25 15:48:46 -1608.411948* 0.0053 FIRE: 26 15:48:46 -1608.411964* 0.0048 FIRE: 27 15:48:46 -1608.411981* 0.0041 FIRE: 28 15:48:46 -1608.412000* 0.0033 FIRE: 29 15:48:46 -1608.412018* 0.0026 FIRE: 30 15:48:46 -1608.412033* 0.0020 FIRE: 31 15:48:46 -1608.412046* 0.0019 FIRE: 32 15:48:46 -1608.412053* 0.0018 FIRE: 33 15:48:46 -1608.412057* 0.0027 FIRE: 34 15:48:46 -1608.412060* 0.0033 FIRE: 35 15:48:46 -1608.412066* 0.0035 FIRE: 36 15:48:46 -1608.412075* 0.0032 FIRE: 37 15:48:46 -1608.412087* 0.0024 FIRE: 38 15:48:46 -1608.412098* 0.0015 FIRE: 39 15:48:46 -1608.412099* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269186 Iterations: 282 Function evaluations: 547 Current VFE: 2.2691864374342003 Energy of Supercell: -1617.1499477848379 Unrelaxed Cell Volume: 5855.229956196346 Current Relaxed Cell Volume: 5854.146306336204 Current Relaxation Volume: 1.0836498601420317 Current Cell: [[ 1.61011713e+01 0.00000000e+00 0.00000000e+00] [-8.05058461e+00 1.39440235e+01 0.00000000e+00] [ 4.42557425e-05 4.83206970e-05 2.60746203e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:49 -1608.412162* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269186 Iterations: 258 Function evaluations: 509 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:53 -1608.412162* 0.0009 FIRE: 1 15:48:53 -1608.412162* 0.0008 FIRE: 2 15:48:53 -1608.412163* 0.0007 FIRE: 3 15:48:53 -1608.412163* 0.0006 FIRE: 4 15:48:53 -1608.412164* 0.0006 FIRE: 5 15:48:53 -1608.412165* 0.0005 FIRE: 6 15:48:53 -1608.412165* 0.0004 FIRE: 7 15:48:53 -1608.412166* 0.0003 FIRE: 8 15:48:53 -1608.412166* 0.0004 FIRE: 9 15:48:53 -1608.412166* 0.0004 FIRE: 10 15:48:53 -1608.412166* 0.0003 FIRE: 11 15:48:53 -1608.412166* 0.0002 FIRE: 12 15:48:53 -1608.412166* 0.0002 FIRE: 13 15:48:53 -1608.412166* 0.0002 FIRE: 14 15:48:53 -1608.412166* 0.0002 FIRE: 15 15:48:53 -1608.412166* 0.0002 FIRE: 16 15:48:53 -1608.412166* 0.0002 FIRE: 17 15:48:53 -1608.412167* 0.0002 FIRE: 18 15:48:53 -1608.412167* 0.0001 FIRE: 19 15:48:53 -1608.412167* 0.0001 FIRE: 20 15:48:53 -1608.412167* 0.0001 Optimization terminated successfully. Current function value: 2.269181 Iterations: 307 Function evaluations: 639 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.2691813306655604 Vacancy Formation Energy (unrelaxed): 2.309433957860392 Unrelaxed Cell Volume: 5855.229956196346 Relaxed Cell Volume: 5854.146306336204 Relaxation Volume: 1.0836498601420317 Relaxed Cell Vector: [16.101167357371708, -8.05058085322655, 13.9440221965374, 1.8466937886596794e-06, -4.344512223715574e-06, 26.074629822145166] Unrelaxed Cell Vector: [16.10199932956315, -8.050999664781575, 13.944740471121687, 0.0, 0.0, 26.07676516256154] Relaxed Cell: [[ 1.61011674e+01 0.00000000e+00 0.00000000e+00] [-8.05058085e+00 1.39440222e+01 0.00000000e+00] [ 1.84669379e-06 -4.34451222e-06 2.60746298e+01]] Unrelaxed Cell: [[16.10199933 0. 0. ] [-8.05099966 13.94474047 0. ] [ 0. 0. 26.07676516]] Supercell Size: 6 Unrelaxed Cell: [[19.3223992 0. 0. ] [-9.6611996 16.73368857 0. ] [ 0. 0. 31.2921182 ]] Unrelaxed Cell Vector: [19.322399195475782, -9.661199597737891, 16.73368856534602, 0.0, 0.0, 31.292118195073847] Unrelaxed Cell Energy: -2794.435109772554 Energy of Unrelaxed Cell With Vacancy: -2794.435109772554 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:57 -2785.657076* 0.1720 FIRE: 1 15:48:57 -2785.660478* 0.1634 FIRE: 2 15:48:57 -2785.666618* 0.1467 FIRE: 3 15:48:57 -2785.674313* 0.1229 FIRE: 4 15:48:57 -2785.682128* 0.0934 FIRE: 5 15:48:57 -2785.688701* 0.0599 FIRE: 6 15:48:57 -2785.693068* 0.0266 FIRE: 7 15:48:57 -2785.694969* 0.0271 FIRE: 8 15:48:57 -2785.694860* 0.0379 FIRE: 9 15:48:57 -2785.694962* 0.0371 FIRE: 10 15:48:57 -2785.695159* 0.0355 FIRE: 11 15:48:57 -2785.695434* 0.0332 FIRE: 12 15:48:57 -2785.695765* 0.0301 FIRE: 13 15:48:57 -2785.696126* 0.0264 FIRE: 14 15:48:57 -2785.696490* 0.0221 FIRE: 15 15:48:57 -2785.696828* 0.0174 FIRE: 16 15:48:57 -2785.697142* 0.0119 FIRE: 17 15:48:57 -2785.697389* 0.0075 FIRE: 18 15:48:57 -2785.697521* 0.0056 FIRE: 19 15:48:57 -2785.697518* 0.0080 FIRE: 20 15:48:57 -2785.697522* 0.0079 FIRE: 21 15:48:57 -2785.697528* 0.0077 FIRE: 22 15:48:57 -2785.697537* 0.0075 FIRE: 23 15:48:57 -2785.697549* 0.0071 FIRE: 24 15:48:57 -2785.697563* 0.0067 FIRE: 25 15:48:57 -2785.697578* 0.0062 FIRE: 26 15:48:57 -2785.697594* 0.0056 FIRE: 27 15:48:57 -2785.697612* 0.0049 FIRE: 28 15:48:57 -2785.697631* 0.0041 FIRE: 29 15:48:57 -2785.697651* 0.0031 FIRE: 30 15:48:57 -2785.697669* 0.0023 FIRE: 31 15:48:57 -2785.697684* 0.0021 FIRE: 32 15:48:57 -2785.697696* 0.0019 FIRE: 33 15:48:57 -2785.697703* 0.0026 FIRE: 34 15:48:57 -2785.697710* 0.0031 FIRE: 35 15:48:57 -2785.697717* 0.0034 FIRE: 36 15:48:57 -2785.697728* 0.0032 FIRE: 37 15:48:57 -2785.697740* 0.0025 FIRE: 38 15:48:57 -2785.697751* 0.0016 FIRE: 39 15:48:57 -2785.697754* 0.0013 FIRE: 40 15:48:57 -2785.697755* 0.0013 FIRE: 41 15:48:57 -2785.697755* 0.0012 FIRE: 42 15:48:57 -2785.697756* 0.0011 FIRE: 43 15:48:57 -2785.697757* 0.0011 FIRE: 44 15:48:57 -2785.697759* 0.0010 FIRE: 45 15:48:57 -2785.697760* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.268713 Iterations: 275 Function evaluations: 532 Current VFE: 2.268712852273893 Energy of Supercell: -2794.435109772554 Unrelaxed Cell Volume: 10117.837364307294 Current Relaxed Cell Volume: 10116.7407138277 Current Relaxation Volume: 1.0966504795942456 Current Cell: [[ 1.93218029e+01 0.00000000e+00 0.00000000e+00] [-9.66090263e+00 1.67331739e+01 0.00000000e+00] [ 7.05464296e-05 5.14673035e-05 3.12906545e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:02 -2785.697797* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.268713 Iterations: 238 Function evaluations: 475 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:07 -2785.697797* 0.0009 FIRE: 1 15:49:07 -2785.697797* 0.0009 FIRE: 2 15:49:07 -2785.697798* 0.0009 FIRE: 3 15:49:07 -2785.697799* 0.0008 FIRE: 4 15:49:07 -2785.697799* 0.0007 FIRE: 5 15:49:07 -2785.697800* 0.0006 FIRE: 6 15:49:07 -2785.697801* 0.0005 FIRE: 7 15:49:07 -2785.697802* 0.0004 FIRE: 8 15:49:07 -2785.697802* 0.0002 FIRE: 9 15:49:07 -2785.697803* 0.0001 FIRE: 10 15:49:07 -2785.697803* 0.0002 FIRE: 11 15:49:07 -2785.697803* 0.0002 FIRE: 12 15:49:07 -2785.697803* 0.0002 FIRE: 13 15:49:07 -2785.697803* 0.0002 FIRE: 14 15:49:07 -2785.697803* 0.0002 FIRE: 15 15:49:07 -2785.697803* 0.0001 FIRE: 16 15:49:07 -2785.697803* 0.0001 FIRE: 17 15:49:07 -2785.697803* 0.0001 FIRE: 18 15:49:07 -2785.697803* 0.0001 FIRE: 19 15:49:07 -2785.697803* 0.0001 FIRE: 20 15:49:07 -2785.697803* 0.0001 Optimization terminated successfully. Current function value: 2.268707 Iterations: 316 Function evaluations: 641 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.2687072737212475 Vacancy Formation Energy (unrelaxed): 2.3094339578569816 Unrelaxed Cell Volume: 10117.837364307294 Relaxed Cell Volume: 10116.7407138277 Relaxation Volume: 1.0966504795942456 Relaxed Cell Vector: [19.321805545015348, -9.660903682856878, 16.733174467089487, -1.158837413673156e-06, 1.5029170167110555e-06, 31.290661039070272] Unrelaxed Cell Vector: [19.322399195475782, -9.661199597737891, 16.73368856534602, 0.0, 0.0, 31.292118195073847] Relaxed Cell: [[ 1.93218055e+01 0.00000000e+00 0.00000000e+00] [-9.66090368e+00 1.67331745e+01 0.00000000e+00] [-1.15883741e-06 1.50291702e-06 3.12906610e+01]] Unrelaxed Cell: [[19.3223992 0. 0. ] [-9.6611996 16.73368857 0. ] [ 0. 0. 31.2921182 ]] Supercell Size: 7 Unrelaxed Cell: [[ 22.54279906 0. 0. ] [-11.27139953 19.52263666 0. ] [ 0. 0. 36.50747123]] Unrelaxed Cell Vector: [22.54279906138841, -11.271399530694206, 19.52263665957036, 0.0, 0.0, 36.50747122758615] Unrelaxed Cell Energy: -4437.459456722936 Energy of Unrelaxed Cell With Vacancy: -4437.459456722936 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:13 -4428.681423* 0.1720 FIRE: 1 15:49:13 -4428.684825* 0.1634 FIRE: 2 15:49:13 -4428.690965* 0.1467 FIRE: 3 15:49:13 -4428.698660* 0.1229 FIRE: 4 15:49:13 -4428.706476* 0.0934 FIRE: 5 15:49:13 -4428.713048* 0.0599 FIRE: 6 15:49:13 -4428.717416* 0.0266 FIRE: 7 15:49:13 -4428.719318* 0.0271 FIRE: 8 15:49:13 -4428.719217* 0.0379 FIRE: 9 15:49:13 -4428.719320* 0.0371 FIRE: 10 15:49:13 -4428.719519* 0.0355 FIRE: 11 15:49:13 -4428.719798* 0.0331 FIRE: 12 15:49:13 -4428.720135* 0.0301 FIRE: 13 15:49:13 -4428.720503* 0.0263 FIRE: 14 15:49:13 -4428.720876* 0.0221 FIRE: 15 15:49:13 -4428.721225* 0.0174 FIRE: 16 15:49:13 -4428.721554* 0.0119 FIRE: 17 15:49:13 -4428.721821* 0.0079 FIRE: 18 15:49:13 -4428.721979* 0.0058 FIRE: 19 15:49:13 -4428.722008* 0.0080 FIRE: 20 15:49:14 -4428.722012* 0.0080 FIRE: 21 15:49:14 -4428.722019* 0.0078 FIRE: 22 15:49:14 -4428.722028* 0.0075 FIRE: 23 15:49:14 -4428.722041* 0.0072 FIRE: 24 15:49:14 -4428.722056* 0.0068 FIRE: 25 15:49:14 -4428.722073* 0.0063 FIRE: 26 15:49:14 -4428.722091* 0.0057 FIRE: 27 15:49:14 -4428.722111* 0.0051 FIRE: 28 15:49:14 -4428.722133* 0.0043 FIRE: 29 15:49:14 -4428.722156* 0.0033 FIRE: 30 15:49:14 -4428.722178* 0.0031 FIRE: 31 15:49:14 -4428.722199* 0.0029 FIRE: 32 15:49:14 -4428.722216* 0.0027 FIRE: 33 15:49:14 -4428.722231* 0.0026 FIRE: 34 15:49:14 -4428.722245* 0.0030 FIRE: 35 15:49:14 -4428.722260* 0.0032 FIRE: 36 15:49:14 -4428.722276* 0.0029 FIRE: 37 15:49:14 -4428.722292* 0.0021 FIRE: 38 15:49:14 -4428.722303* 0.0012 FIRE: 39 15:49:14 -4428.722302* 0.0013 FIRE: 40 15:49:14 -4428.722303* 0.0013 FIRE: 41 15:49:14 -4428.722303* 0.0012 FIRE: 42 15:49:14 -4428.722305* 0.0011 FIRE: 43 15:49:14 -4428.722306* 0.0011 FIRE: 44 15:49:14 -4428.722308* 0.0010 FIRE: 45 15:49:14 -4428.722309* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.268524 Iterations: 256 Function evaluations: 505 Current VFE: 2.268523868287957 Energy of Supercell: -4437.459456722936 Unrelaxed Cell Volume: 16066.75099980276 Current Relaxed Cell Volume: 16065.648897664601 Current Relaxation Volume: 1.1021021381584433 Current Cell: [[ 2.25423544e+01 0.00000000e+00 0.00000000e+00] [-1.12711777e+01 1.95222526e+01 0.00000000e+00] [ 1.64440014e-06 -6.97852204e-06 3.65064052e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:21 -4428.722333* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.268524 Iterations: 150 Function evaluations: 328 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:26 -4428.722333* 0.0010 FIRE: 1 15:49:26 -4428.722333* 0.0009 FIRE: 2 15:49:26 -4428.722334* 0.0009 FIRE: 3 15:49:26 -4428.722335* 0.0008 FIRE: 4 15:49:26 -4428.722336* 0.0008 FIRE: 5 15:49:26 -4428.722338* 0.0007 FIRE: 6 15:49:26 -4428.722339* 0.0006 FIRE: 7 15:49:26 -4428.722340* 0.0004 FIRE: 8 15:49:26 -4428.722342* 0.0003 FIRE: 9 15:49:26 -4428.722343* 0.0002 FIRE: 10 15:49:26 -4428.722343* 0.0001 FIRE: 11 15:49:26 -4428.722344* 0.0002 FIRE: 12 15:49:26 -4428.722344* 0.0002 FIRE: 13 15:49:26 -4428.722344* 0.0002 FIRE: 14 15:49:26 -4428.722344* 0.0002 FIRE: 15 15:49:26 -4428.722344* 0.0002 FIRE: 16 15:49:26 -4428.722344* 0.0002 FIRE: 17 15:49:26 -4428.722344* 0.0002 FIRE: 18 15:49:26 -4428.722344* 0.0001 FIRE: 19 15:49:26 -4428.722344* 0.0001 FIRE: 20 15:49:26 -4428.722344* 0.0001 Optimization terminated successfully. Current function value: 2.268513 Iterations: 207 Function evaluations: 482 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.268512941579502 Vacancy Formation Energy (unrelaxed): 2.309433957840156 Unrelaxed Cell Volume: 16066.75099980276 Relaxed Cell Volume: 16065.648897664601 Relaxation Volume: 1.1021021381584433 Relaxed Cell Vector: [22.542357382699194, -11.27117916295142, 19.522254356813946, 1.6662122837815514e-06, -7.126098337605605e-06, 36.50640761558801] Unrelaxed Cell Vector: [22.54279906138841, -11.271399530694206, 19.52263665957036, 0.0, 0.0, 36.50747122758615] Relaxed Cell: [[ 2.25423574e+01 0.00000000e+00 0.00000000e+00] [-1.12711792e+01 1.95222544e+01 0.00000000e+00] [ 1.66621228e-06 -7.12609834e-06 3.65064076e+01]] Unrelaxed Cell: [[ 22.54279906 0. 0. ] [-11.27139953 19.52263666 0. ] [ 0. 0. 36.50747123]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.309433957860392, 2.3094339578569816, 2.309433957840156] Formation Energy By Size: [2.2691813306655604, 2.2687072737212475, 2.268512941579502] Relaxation Volume By Size: [1.0836498601420317, 1.0966504795942456, 1.1021021381584433] [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: [2.30943396 2.30943396] Fitting Results: (array([2.30943396e+00, 1.01182970e-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: [2.26918133 2.26870727] Fitting Results: (array([2.2680561 , 0.14065426]), 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: [1.08364986 1.09665048] Fitting Results: (array([ 1.11450847, -3.85732665]), 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: [2.30943396 2.30943396] Fitting Results: (array([2.30943396e+00, 9.81526621e-09]), 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: [2.26870727 2.26851294] Fitting Results: (array([2.26818242, 0.11336756]), 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: [1.09665048 1.10210214] Fitting Results: (array([ 1.11137425, -3.18033449]), 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: [2.30943396 2.30943396 2.30943396] Fitting Results: (array([2.30943396e+00, 3.56725818e-09]), array([6.4433261e-23]), 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: [2.26918133 2.26870727 2.26851294] Fitting Results: (array([2.26811273, 0.13273391]), array([6.18983138e-10]), 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: [1.08364986 1.09665048 1.10210214] Fitting Results: (array([ 1.11310341, -3.6608202 ]), array([3.81016714e-07]), 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: [2.30943396 2.30943396 2.30943396] Fitting Results: (array([ 2.30943396e+00, 5.70324176e-08, -2.27922716e-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: [2.26918133 2.26870727 2.26851294] Fitting Results: (array([ 2.26831486, -0.03297857, 0.70643461]), 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: [1.08364986 1.09665048 1.10210214] Fitting Results: (array([ 1.10808837, 0.45056174, -17.52687824]), 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: [2.30943396 2.30943396 2.30943396] Fitting Results: (array([ 2.30943396e+00, 3.13546179e-08, -5.34309285e-07]), 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: [2.26918133 2.26870727 2.26851294] Fitting Results: (array([2.26827852, 0.04660844, 1.65606384]), 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: [1.08364986 1.09665048 1.10210214] Fitting Results: (array([ 1.10899001, -1.5240184 , -41.08749635]), 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: [2.30943396 2.30943396 2.30943396] Fitting Results: (array([ 2.30943396e+00, 2.28796448e-08, -1.73146742e-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: [2.26918133 2.26870727 2.26851294] Fitting Results: (array([2.26825486, 0.07287617, 5.36659322]), 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: [1.08364986 1.09665048 1.10210214] Fitting Results: (array([ 1.1095771 , -2.17572976, -133.14696819]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.3094339578522973, 2.3094339578115397], [2.3094339578340257], [2.3094339577688077], [2.3094339577805334], [2.3094339577881695]] Formation Energy Fits By Size: [[2.268056096599939, 2.268182423921099], [2.2681127288312664], [2.2683148638545747], [2.268278522756517], [2.2682548593116745]] Relaxation Volume Fits By Size: [[1.114508473347287, 1.1113742503621185], [1.113103408793579], [1.108088371426054], [1.1089900061935303], [1.1095771041550264]] [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" 2.3094339578115397 "source-unit" "eV" "source-std-uncert-value" 1.0926708455455694e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.22039986591263 "source-unit" "angstrom" } "host-b" { "source-value" 3.2203998659126296 "source-unit" "angstrom" } "host-c" { "source-value" 5.215353032512308 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.468599791139908 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.22039986591263 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2203998659126296 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215353032512308 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" 2.268182423921099 "source-unit" "eV" "source-std-uncert-value" 0.00013288991284784768 } "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" [ "hcp" ] } "host-a" { "source-value" 3.22039986591263 "source-unit" "angstrom" } "host-b" { "source-value" 3.2203998659126296 "source-unit" "angstrom" } "host-c" { "source-value" 5.215353032512308 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.468599791139908 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.22039986591263 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2203998659126296 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215353032512308 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1113742503621185 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00566489159734504 } "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" [ "hcp" ] } "host-a" { "source-value" 3.22039986591263 "source-unit" "angstrom" } "host-b" { "source-value" 3.2203998659126296 "source-unit" "angstrom" } "host-c" { "source-value" 5.215353032512308 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } ]