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: Cu fcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.63068703562] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.52274814 0. 0. ] [ 0. 14.52274814 0. ] [ 0. 0. 14.52274814]] Unrelaxed Cell Vector: [14.52274814248, 0.0, 14.52274814248, 0.0, 0.0, 14.52274814248] Unrelaxed Cell Energy: -4357.46789828 Energy of Unrelaxed Cell With Vacancy: -4357.46789828 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:10:26 -4323.425180 2.0616 FIRE: 1 01:10:26 -4323.563921 0.9504 FIRE: 2 01:10:26 -4323.623630 0.4498 FIRE: 3 01:10:26 -4323.639307 0.3018 FIRE: 4 01:10:27 -4323.641498 0.2673 FIRE: 5 01:10:27 -4323.644801 0.2029 FIRE: 6 01:10:27 -4323.647648 0.1174 FIRE: 7 01:10:27 -4323.648886 0.0741 FIRE: 8 01:10:27 -4323.648664 0.1215 FIRE: 9 01:10:27 -4323.648776 0.1181 FIRE: 10 01:10:27 -4323.648986 0.1113 FIRE: 11 01:10:27 -4323.649269 0.1016 FIRE: 12 01:10:27 -4323.649592 0.0892 FIRE: 13 01:10:27 -4323.649919 0.0747 FIRE: 14 01:10:27 -4323.650216 0.0595 FIRE: 15 01:10:27 -4323.650458 0.0442 FIRE: 16 01:10:27 -4323.650647 0.0345 FIRE: 17 01:10:27 -4323.650772 0.0426 FIRE: 18 01:10:27 -4323.650853 0.0535 FIRE: 19 01:10:27 -4323.650938 0.0590 FIRE: 20 01:10:27 -4323.651071 0.0573 FIRE: 21 01:10:27 -4323.651266 0.0470 FIRE: 22 01:10:27 -4323.651471 0.0277 FIRE: 23 01:10:27 -4323.651569 0.0100 FIRE: 24 01:10:27 -4323.651571 0.0098 FIRE: 25 01:10:27 -4323.651574 0.0093 FIRE: 26 01:10:27 -4323.651578 0.0087 FIRE: 27 01:10:27 -4323.651583 0.0078 FIRE: 28 01:10:27 -4323.651588 0.0068 FIRE: 29 01:10:27 -4323.651594 0.0063 FIRE: 30 01:10:27 -4323.651599 0.0060 FIRE: 31 01:10:27 -4323.651604 0.0058 FIRE: 32 01:10:27 -4323.651609 0.0053 FIRE: 33 01:10:27 -4323.651614 0.0046 FIRE: 34 01:10:27 -4323.651617 0.0042 FIRE: 35 01:10:27 -4323.651620 0.0033 FIRE: 36 01:10:27 -4323.651621 0.0031 FIRE: 37 01:10:27 -4323.651621 0.0030 FIRE: 38 01:10:27 -4323.651621 0.0029 FIRE: 39 01:10:27 -4323.651621 0.0027 FIRE: 40 01:10:27 -4323.651621 0.0025 FIRE: 41 01:10:27 -4323.651621 0.0023 FIRE: 42 01:10:27 -4323.651621 0.0020 FIRE: 43 01:10:27 -4323.651622 0.0017 FIRE: 44 01:10:27 -4323.651622 0.0013 FIRE: 45 01:10:27 -4323.651622 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.794532 Iterations: 267 Function evaluations: 510 Current VFE: 16.7945321322 Energy of Supercell: -4357.46789828 Unrelaxed Cell Volume: 3062.99591293 Current Relaxed Cell Volume: 3062.542908 Current Relaxation Volume: 0.453004934171 Current Cell: [[ 1.45220322e+01 0.00000000e+00 0.00000000e+00] [ 2.12528938e-07 1.45220319e+01 0.00000000e+00] [ 9.90599380e-08 -1.68081666e-07 1.45220323e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:10:38 -4323.652007 0.0037 FIRE: 1 01:10:38 -4323.652008 0.0013 FIRE: 2 01:10:38 -4323.652008 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.794531 Iterations: 133 Function evaluations: 302 Current VFE: 16.7945310652 Energy of Supercell: -4357.46789828 Unrelaxed Cell Volume: 3062.99591293 Current Relaxed Cell Volume: 3062.54215401 Current Relaxation Volume: 0.453758922135 Current Cell: [[ 1.45220309e+01 0.00000000e+00 0.00000000e+00] [ 2.18060700e-07 1.45220308e+01 0.00000000e+00] [ 1.01633597e-07 -1.68112432e-07 1.45220312e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:10:44 -4323.652008 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.794531 Iterations: 128 Function evaluations: 300 Step Time Energy fmax FIRE: 0 01:10:51 -4323.652008 0.0008 FIRE: 1 01:10:51 -4323.652008 0.0008 FIRE: 2 01:10:51 -4323.652008 0.0005 FIRE: 3 01:10:51 -4323.652008 0.0003 FIRE: 4 01:10:51 -4323.652008 0.0004 FIRE: 5 01:10:51 -4323.652008 0.0003 FIRE: 6 01:10:51 -4323.652008 0.0003 FIRE: 7 01:10:51 -4323.652008 0.0002 FIRE: 8 01:10:51 -4323.652008 0.0001 FIRE: 9 01:10:51 -4323.652008 0.0002 FIRE: 10 01:10:51 -4323.652008 0.0002 FIRE: 11 01:10:51 -4323.652008 0.0002 FIRE: 12 01:10:51 -4323.652008 0.0002 FIRE: 13 01:10:51 -4323.652008 0.0001 FIRE: 14 01:10:51 -4323.652008 0.0001 FIRE: 15 01:10:51 -4323.652008 0.0001 FIRE: 16 01:10:51 -4323.652008 0.0001 FIRE: 17 01:10:51 -4323.652008 0.0001 FIRE: 18 01:10:51 -4323.652008 0.0001 FIRE: 19 01:10:51 -4323.652008 0.0001 Optimization terminated successfully. Current function value: 16.794531 Iterations: 176 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 16.7945308565 Vacancy Formation Energy (unrelaxed): 17.0213589777 Unrelaxed Cell Volume: 3062.99591293 Relaxed Cell Volume: 3062.54215401 Relaxation Volume: 0.453758922135 Relaxed Cell Vector: [14.522030906443444, 2.1665451171147914e-07, 14.522030905334233, 1.0430587375159434e-07, -1.7105449144438871e-07, 14.522030882122426] Unrelaxed Cell Vector: [14.52274814248, 0.0, 14.52274814248, 0.0, 0.0, 14.52274814248] Relaxed Cell: [[ 1.45220309e+01 0.00000000e+00 0.00000000e+00] [ 2.16654512e-07 1.45220309e+01 0.00000000e+00] [ 1.04305874e-07 -1.71054491e-07 1.45220309e+01]] Unrelaxed Cell: [[14.52274814 0. 0. ] [ 0. 14.52274814 0. ] [ 0. 0. 14.52274814]] Supercell Size: 5 Unrelaxed Cell: [[18.15343518 0. 0. ] [ 0. 18.15343518 0. ] [ 0. 0. 18.15343518]] Unrelaxed Cell Vector: [18.1534351781, 0.0, 18.1534351781, 0.0, 0.0, 18.1534351781] Unrelaxed Cell Energy: -8510.67948882 Energy of Unrelaxed Cell With Vacancy: -8510.67948882 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:10:58 -8476.636771 2.0616 FIRE: 1 01:10:58 -8476.775596 0.9503 FIRE: 2 01:10:58 -8476.835328 0.4497 FIRE: 3 01:10:58 -8476.851115 0.3018 FIRE: 4 01:10:58 -8476.853300 0.2673 FIRE: 5 01:10:58 -8476.856570 0.2029 FIRE: 6 01:10:58 -8476.859348 0.1173 FIRE: 7 01:10:58 -8476.860514 0.0729 FIRE: 8 01:10:58 -8476.860298 0.1203 FIRE: 9 01:10:58 -8476.860420 0.1169 FIRE: 10 01:10:58 -8476.860649 0.1101 FIRE: 11 01:10:58 -8476.860957 0.1004 FIRE: 12 01:10:58 -8476.861309 0.0880 FIRE: 13 01:10:58 -8476.861664 0.0735 FIRE: 14 01:10:58 -8476.861987 0.0584 FIRE: 15 01:10:58 -8476.862252 0.0434 FIRE: 16 01:10:58 -8476.862465 0.0347 FIRE: 17 01:10:58 -8476.862620 0.0419 FIRE: 18 01:10:58 -8476.862743 0.0529 FIRE: 19 01:10:58 -8476.862886 0.0588 FIRE: 20 01:10:58 -8476.863097 0.0575 FIRE: 21 01:10:58 -8476.863385 0.0478 FIRE: 22 01:10:58 -8476.863683 0.0289 FIRE: 23 01:10:58 -8476.863852 0.0108 FIRE: 24 01:10:58 -8476.863807 0.0269 FIRE: 25 01:10:58 -8476.863818 0.0258 FIRE: 26 01:10:58 -8476.863837 0.0236 FIRE: 27 01:10:58 -8476.863862 0.0205 FIRE: 28 01:10:58 -8476.863888 0.0165 FIRE: 29 01:10:58 -8476.863911 0.0120 FIRE: 30 01:10:58 -8476.863927 0.0071 FIRE: 31 01:10:58 -8476.863936 0.0059 FIRE: 32 01:10:58 -8476.863940 0.0081 FIRE: 33 01:10:58 -8476.863940 0.0080 FIRE: 34 01:10:58 -8476.863941 0.0078 FIRE: 35 01:10:58 -8476.863943 0.0075 FIRE: 36 01:10:58 -8476.863944 0.0071 FIRE: 37 01:10:58 -8476.863946 0.0066 FIRE: 38 01:10:58 -8476.863948 0.0061 FIRE: 39 01:10:58 -8476.863951 0.0055 FIRE: 40 01:10:58 -8476.863953 0.0048 FIRE: 41 01:10:58 -8476.863956 0.0039 FIRE: 42 01:10:58 -8476.863959 0.0035 FIRE: 43 01:10:58 -8476.863962 0.0031 FIRE: 44 01:10:58 -8476.863965 0.0027 FIRE: 45 01:10:58 -8476.863968 0.0029 FIRE: 46 01:10:58 -8476.863972 0.0031 FIRE: 47 01:10:59 -8476.863975 0.0032 FIRE: 48 01:10:59 -8476.863979 0.0033 FIRE: 49 01:10:59 -8476.863983 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: 16.793946 Iterations: 287 Function evaluations: 534 Current VFE: 16.7939461511 Energy of Supercell: -8510.67948882 Unrelaxed Cell Volume: 5982.41389245 Current Relaxed Cell Volume: 5981.9611824 Current Relaxation Volume: 0.45271005137 Current Cell: [[1.81529760e+01 0.00000000e+00 0.00000000e+00] [7.35122838e-09 1.81529779e+01 0.00000000e+00] [8.20708988e-07 2.92116659e-07 1.81529779e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:11:23 -8476.864184 0.0018 FIRE: 1 01:11:23 -8476.864186 0.0012 FIRE: 2 01:11:23 -8476.864188 0.0012 FIRE: 3 01:11:23 -8476.864189 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.793941 Iterations: 121 Function evaluations: 297 Current VFE: 16.7939412464 Energy of Supercell: -8510.67948882 Unrelaxed Cell Volume: 5982.41389245 Current Relaxed Cell Volume: 5981.95965394 Current Relaxation Volume: 0.454238508339 Current Cell: [[1.81529758e+01 0.00000000e+00 0.00000000e+00] [7.43621755e-09 1.81529753e+01 0.00000000e+00] [8.41018762e-07 2.99644358e-07 1.81529760e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:11:36 -8476.864189 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.793941 Iterations: 120 Function evaluations: 283 Step Time Energy fmax FIRE: 0 01:11:49 -8476.864189 0.0009 FIRE: 1 01:11:49 -8476.864189 0.0008 FIRE: 2 01:11:49 -8476.864189 0.0004 FIRE: 3 01:11:49 -8476.864189 0.0003 FIRE: 4 01:11:49 -8476.864189 0.0003 FIRE: 5 01:11:49 -8476.864189 0.0002 FIRE: 6 01:11:49 -8476.864189 0.0001 FIRE: 7 01:11:49 -8476.864189 0.0002 FIRE: 8 01:11:49 -8476.864189 0.0002 FIRE: 9 01:11:49 -8476.864189 0.0002 FIRE: 10 01:11:49 -8476.864189 0.0002 FIRE: 11 01:11:49 -8476.864189 0.0001 FIRE: 12 01:11:49 -8476.864189 0.0001 FIRE: 13 01:11:49 -8476.864189 0.0001 FIRE: 14 01:11:49 -8476.864189 0.0001 FIRE: 15 01:11:49 -8476.864189 0.0001 FIRE: 16 01:11:49 -8476.864189 0.0001 FIRE: 17 01:11:49 -8476.864189 0.0001 FIRE: 18 01:11:49 -8476.864189 0.0000 FIRE: 19 01:11:49 -8476.864189 0.0000 Optimization terminated successfully. Current function value: 16.793941 Iterations: 170 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 16.7939407716 Vacancy Formation Energy (unrelaxed): 17.0213589777 Unrelaxed Cell Volume: 5982.41389245 Relaxed Cell Volume: 5981.95965394 Relaxation Volume: 0.454238508339 Relaxed Cell Vector: [18.15297615642737, 7.446073084922004e-09, 18.152975845261416, 8.551866362926465e-07, 2.9757065273716776e-07, 18.152976254249182] Unrelaxed Cell Vector: [18.1534351781, 0.0, 18.1534351781, 0.0, 0.0, 18.1534351781] Relaxed Cell: [[1.81529762e+01 0.00000000e+00 0.00000000e+00] [7.44607308e-09 1.81529758e+01 0.00000000e+00] [8.55186636e-07 2.97570653e-07 1.81529763e+01]] Unrelaxed Cell: [[18.15343518 0. 0. ] [ 0. 18.15343518 0. ] [ 0. 0. 18.15343518]] Supercell Size: 6 Unrelaxed Cell: [[21.78412221 0. 0. ] [ 0. 21.78412221 0. ] [ 0. 0. 21.78412221]] Unrelaxed Cell Vector: [21.78412221372, 0.0, 21.78412221372, 0.0, 0.0, 21.78412221372] Unrelaxed Cell Energy: -14706.4541567 Energy of Unrelaxed Cell With Vacancy: -14706.4541567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:12:04 -14672.411439 2.0616 FIRE: 1 01:12:04 -14672.550265 0.9503 FIRE: 2 01:12:04 -14672.609996 0.4497 FIRE: 3 01:12:04 -14672.625787 0.3018 FIRE: 4 01:12:04 -14672.627972 0.2673 FIRE: 5 01:12:04 -14672.631246 0.2029 FIRE: 6 01:12:04 -14672.634030 0.1174 FIRE: 7 01:12:04 -14672.635203 0.0729 FIRE: 8 01:12:04 -14672.634990 0.1203 FIRE: 9 01:12:04 -14672.635110 0.1169 FIRE: 10 01:12:04 -14672.635337 0.1101 FIRE: 11 01:12:04 -14672.635642 0.1004 FIRE: 12 01:12:04 -14672.635990 0.0880 FIRE: 13 01:12:04 -14672.636341 0.0735 FIRE: 14 01:12:04 -14672.636660 0.0583 FIRE: 15 01:12:04 -14672.636922 0.0433 FIRE: 16 01:12:04 -14672.637132 0.0346 FIRE: 17 01:12:04 -14672.637286 0.0419 FIRE: 18 01:12:04 -14672.637410 0.0530 FIRE: 19 01:12:04 -14672.637556 0.0588 FIRE: 20 01:12:04 -14672.637773 0.0576 FIRE: 21 01:12:04 -14672.638069 0.0479 FIRE: 22 01:12:04 -14672.638380 0.0290 FIRE: 23 01:12:04 -14672.638577 0.0113 FIRE: 24 01:12:04 -14672.638580 0.0267 FIRE: 25 01:12:04 -14672.638592 0.0256 FIRE: 26 01:12:04 -14672.638613 0.0235 FIRE: 27 01:12:04 -14672.638640 0.0204 FIRE: 28 01:12:04 -14672.638669 0.0165 FIRE: 29 01:12:04 -14672.638695 0.0121 FIRE: 30 01:12:04 -14672.638715 0.0073 FIRE: 31 01:12:04 -14672.638729 0.0066 FIRE: 32 01:12:04 -14672.638739 0.0074 FIRE: 33 01:12:04 -14672.638748 0.0098 FIRE: 34 01:12:04 -14672.638760 0.0107 FIRE: 35 01:12:04 -14672.638777 0.0099 FIRE: 36 01:12:04 -14672.638799 0.0091 FIRE: 37 01:12:04 -14672.638816 0.0063 FIRE: 38 01:12:04 -14672.638821 0.0067 FIRE: 39 01:12:04 -14672.638822 0.0065 FIRE: 40 01:12:04 -14672.638823 0.0061 FIRE: 41 01:12:04 -14672.638825 0.0056 FIRE: 42 01:12:04 -14672.638827 0.0050 FIRE: 43 01:12:04 -14672.638829 0.0043 FIRE: 44 01:12:04 -14672.638830 0.0035 FIRE: 45 01:12:04 -14672.638832 0.0029 FIRE: 46 01:12:04 -14672.638834 0.0030 FIRE: 47 01:12:05 -14672.638836 0.0028 FIRE: 48 01:12:05 -14672.638838 0.0025 FIRE: 49 01:12:05 -14672.638841 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.793840 Iterations: 258 Function evaluations: 496 Current VFE: 16.7938396502 Energy of Supercell: -14706.4541567 Unrelaxed Cell Volume: 10337.6112061 Current Relaxed Cell Volume: 10337.1587961 Current Relaxation Volume: 0.452410069753 Current Cell: [[ 2.17838044e+01 0.00000000e+00 0.00000000e+00] [ 2.40368239e-07 2.17838045e+01 0.00000000e+00] [-1.13859109e-06 -1.57536021e-07 2.17838044e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:12:34 -14672.638958 0.0018 FIRE: 1 01:12:34 -14672.638961 0.0021 FIRE: 2 01:12:34 -14672.638965 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.793833 Iterations: 141 Function evaluations: 333 Current VFE: 16.7938325626 Energy of Supercell: -14706.4541567 Unrelaxed Cell Volume: 10337.6112061 Current Relaxed Cell Volume: 10337.1578567 Current Relaxation Volume: 0.453349432812 Current Cell: [[ 2.17838032e+01 0.00000000e+00 0.00000000e+00] [ 2.40004638e-07 2.17838043e+01 0.00000000e+00] [-1.15296397e-06 -1.61930593e-07 2.17838038e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:12:52 -14672.638965 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.793833 Iterations: 96 Function evaluations: 249 Step Time Energy fmax FIRE: 0 01:13:07 -14672.638965 0.0009 FIRE: 1 01:13:07 -14672.638966 0.0009 FIRE: 2 01:13:07 -14672.638967 0.0007 FIRE: 3 01:13:07 -14672.638968 0.0003 FIRE: 4 01:13:07 -14672.638968 0.0009 FIRE: 5 01:13:07 -14672.638968 0.0003 FIRE: 6 01:13:07 -14672.638968 0.0004 FIRE: 7 01:13:07 -14672.638968 0.0003 FIRE: 8 01:13:07 -14672.638968 0.0002 FIRE: 9 01:13:07 -14672.638968 0.0001 FIRE: 10 01:13:07 -14672.638968 0.0001 FIRE: 11 01:13:07 -14672.638968 0.0001 FIRE: 12 01:13:07 -14672.638968 0.0001 FIRE: 13 01:13:07 -14672.638968 0.0001 FIRE: 14 01:13:07 -14672.638968 0.0001 FIRE: 15 01:13:07 -14672.638968 0.0001 FIRE: 16 01:13:08 -14672.638968 0.0001 FIRE: 17 01:13:08 -14672.638968 0.0001 FIRE: 18 01:13:08 -14672.638968 0.0001 FIRE: 19 01:13:08 -14672.638968 0.0001 Optimization terminated successfully. Current function value: 16.793830 Iterations: 172 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 16.793829635 Vacancy Formation Energy (unrelaxed): 17.0213589777 Unrelaxed Cell Volume: 10337.6112061 Relaxed Cell Volume: 10337.1578567 Relaxation Volume: 0.453349432812 Relaxed Cell Vector: [21.78380353919612, 2.4334188024396216e-07, 21.78380301701249, -1.1815488723714124e-06, -1.6290903891022973e-07, 21.783803298394524] Unrelaxed Cell Vector: [21.78412221372, 0.0, 21.78412221372, 0.0, 0.0, 21.78412221372] Relaxed Cell: [[ 2.17838035e+01 0.00000000e+00 0.00000000e+00] [ 2.43341880e-07 2.17838030e+01 0.00000000e+00] [-1.18154887e-06 -1.62909039e-07 2.17838033e+01]] Unrelaxed Cell: [[21.78412221 0. 0. ] [ 0. 21.78412221 0. ] [ 0. 0. 21.78412221]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [17.02135897766675, 17.021358977695854, 17.02135897768858] Formation Energy By Size: [16.794530856508572, 16.79394077157849, 16.793829634965732] Relaxation Volume By Size: [0.4537589221345115, 0.4542385083386762, 0.4533494328115921] [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: [17.02135898 17.02135898] Fitting Results: (array([ 1.70213590e+01, -3.81714708e-09]), 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: [16.79453086 16.79394077] Fitting Results: (array([16.79332167, 0.07738819]), 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: [0.45375892 0.45423851] Fitting Results: (array([ 0.45474168, -0.06289655]), 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: [17.02135898 17.02135898] Fitting Results: (array([1.7021359e+01, 2.1585700e-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: [16.79394077 16.79382963] Fitting Results: (array([16.79367697, 0.0329746 ]), 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: [0.45423851 0.45334943] Fitting Results: (array([0.45212818, 0.26379164]), 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: [17.02135898 17.02135898 17.02135898] Fitting Results: (array([ 1.70213590e+01, -2.29701973e-09]), array([1.2385022e-22]), 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: [16.79453086 16.79394077 16.79382963] Fitting Results: (array([16.79347793, 0.0660939 ]), array([6.84232749e-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: [0.45375892 0.45423851 0.45334943] Fitting Results: (array([0.45359223, 0.02017958]), array([3.7020221e-07]), 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: [17.02135898 17.02135898 17.02135898] Fitting Results: (array([ 1.70213590e+01, 2.80741885e-08, -1.05438165e-07]), 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: [16.79453086 16.79394077 16.79382963] Fitting Results: (array([16.79396405, -0.15964978, 0.78370276]), 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: [0.45375892 0.45423851 0.45334943] Fitting Results: (array([ 0.4500166 , 1.6806578 , -5.76459703]), 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: [17.02135898 17.02135898 17.02135898] Fitting Results: (array([ 1.70213590e+01, 1.37330684e-08, -2.03812626e-07]), 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: [16.79453086 16.79394077 16.79382963] Fitting Results: (array([16.79388044, -0.05305483, 1.51490229]), 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: [0.45375892 0.45423851 0.45334943] Fitting Results: (array([ 0.45063156, 0.89658897, -11.14300173]), 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: [17.02135898 17.02135898 17.02135898] Fitting Results: (array([ 1.70213590e+01, 9.02226003e-09, -5.43441075e-07]), 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: [16.79453086 16.79394077 16.79382963] Fitting Results: (array([16.79382658, -0.01804025, 4.03929897]), 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: [0.45375892 0.45423851 0.45334943] Fitting Results: (array([ 0.45102775, 0.63903601, -29.71143129]), 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([17.021358977726386, 17.021358977678585]) list([17.02135897770536]) list([17.02135897763997]) list([17.021358977651218]) list([17.02135897765845])] Formation Energy Fits By Size: [list([16.793321666078064, 16.79367697478337]) list([16.79347793476039]) list([16.79396404539295]) list([16.7938804415137]) list([16.793826578448755])] Relaxation Volume Fits By Size: [list([0.45474168074960275, 0.45212817521944393]) list([0.4535922322296891]) list([0.45001660121494425]) list([0.45063155716035547]) list([0.4510277518383238])] [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" 17.021358977678585 "source-unit" "eV" "source-std-uncert-value" 2.9276652642511124e-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" [ "fcc" ] } "host-a" { "source-value" 3.63068703562 "source-unit" "angstrom" } "host-b" { "source-value" 3.63068703562 "source-unit" "angstrom" } "host-c" { "source-value" 3.63068703562 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 17.021358977635035 "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" 3.63068703562 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.63068703562 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.63068703562 "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" [ "Cu" ] } } { "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" 16.79367697478337 "source-unit" "eV" "source-std-uncert-value" 0.00028708553796533945 } "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" 3.63068703562 "source-unit" "angstrom" } "host-b" { "source-value" 3.63068703562 "source-unit" "angstrom" } "host-c" { "source-value" 3.63068703562 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 17.021358977635035 "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" 3.63068703562 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.63068703562 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.63068703562 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.45212817521944393 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002219918007041785 } "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" 3.63068703562 "source-unit" "angstrom" } "host-b" { "source-value" 3.63068703562 "source-unit" "angstrom" } "host-c" { "source-value" 3.63068703562 "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" [ "Cu" ] } } ]