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: Hf hcp Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 [3.231626827013688, 5.277224510181983] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.15813414 0. 0. ] [-8.07906707 13.99335464 0. ] [ 0. 0. 26.38612255]] Unrelaxed Cell Vector: [16.15813413506844, -8.07906706753422, 13.993354638725766, 0.0, 0.0, 26.386122550909917] Unrelaxed Cell Energy: -1617.2211204442538 Energy of Unrelaxed Cell With Vacancy: -1617.2211204442538 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:43 -1608.455477* 0.1109 FIRE: 1 13:35:43 -1608.457589* 0.1057 FIRE: 2 13:35:43 -1608.461438* 0.0956 FIRE: 3 13:35:43 -1608.466353* 0.0814 FIRE: 4 13:35:43 -1608.471509* 0.0642 FIRE: 5 13:35:43 -1608.476097* 0.0456 FIRE: 6 13:35:43 -1608.479493* 0.0285 FIRE: 7 13:35:44 -1608.481388* 0.0191 FIRE: 8 13:35:44 -1608.481837* 0.0241 FIRE: 9 13:35:44 -1608.481879* 0.0236 FIRE: 10 13:35:44 -1608.481959* 0.0225 FIRE: 11 13:35:44 -1608.482071* 0.0209 FIRE: 12 13:35:44 -1608.482207* 0.0188 FIRE: 13 13:35:44 -1608.482357* 0.0164 FIRE: 14 13:35:44 -1608.482509* 0.0136 FIRE: 15 13:35:44 -1608.482654* 0.0106 FIRE: 16 13:35:44 -1608.482796* 0.0073 FIRE: 17 13:35:44 -1608.482922* 0.0059 FIRE: 18 13:35:44 -1608.483019* 0.0057 FIRE: 19 13:35:44 -1608.483083* 0.0053 FIRE: 20 13:35:44 -1608.483121* 0.0082 FIRE: 21 13:35:44 -1608.483149* 0.0101 FIRE: 22 13:35:44 -1608.483181* 0.0108 FIRE: 23 13:35:44 -1608.483224* 0.0100 FIRE: 24 13:35:44 -1608.483274* 0.0076 FIRE: 25 13:35:44 -1608.483314* 0.0077 FIRE: 26 13:35:44 -1608.483328* 0.0065 FIRE: 27 13:35:44 -1608.483334* 0.0062 FIRE: 28 13:35:44 -1608.483344* 0.0057 FIRE: 29 13:35:44 -1608.483357* 0.0048 FIRE: 30 13:35:44 -1608.483372* 0.0038 FIRE: 31 13:35:44 -1608.483385* 0.0027 FIRE: 32 13:35:44 -1608.483395* 0.0015 FIRE: 33 13:35:44 -1608.483401* 0.0015 FIRE: 34 13:35:44 -1608.483405* 0.0019 FIRE: 35 13:35:44 -1608.483407* 0.0019 FIRE: 36 13:35:44 -1608.483408* 0.0019 FIRE: 37 13:35:44 -1608.483408* 0.0018 FIRE: 38 13:35:44 -1608.483409* 0.0017 FIRE: 39 13:35:44 -1608.483410* 0.0015 FIRE: 40 13:35:44 -1608.483411* 0.0013 FIRE: 41 13:35:44 -1608.483413* 0.0011 FIRE: 42 13:35:44 -1608.483414* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266891 Iterations: 189 Function evaluations: 404 Current VFE: 2.2668906275594054 Energy of Supercell: -1617.2211204442538 Unrelaxed Cell Volume: 5966.073851595717 Current Relaxed Cell Volume: 5959.888342465948 Current Relaxation Volume: 6.185509129769343 Current Cell: [[ 1.61526115e+01 0.00000000e+00 0.00000000e+00] [-8.07630524e+00 1.39885717e+01 0.00000000e+00] [-3.26572007e-05 1.10735518e-04 2.63767937e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:50 -1608.485345* 0.0024 FIRE: 1 13:35:50 -1608.485346* 0.0022 FIRE: 2 13:35:50 -1608.485348* 0.0019 FIRE: 3 13:35:50 -1608.485350* 0.0014 FIRE: 4 13:35:50 -1608.485352* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266884 Iterations: 241 Function evaluations: 474 Current VFE: 2.266883876978227 Energy of Supercell: -1617.2211204442538 Unrelaxed Cell Volume: 5966.073851595717 Current Relaxed Cell Volume: 5959.88092812714 Current Relaxation Volume: 6.192923468577646 Current Cell: [[ 1.61526043e+01 0.00000000e+00 0.00000000e+00] [-8.07630208e+00 1.39885662e+01 0.00000000e+00] [-4.77545669e-05 5.36862703e-06 2.63767830e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:56 -1608.485352* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266884 Iterations: 208 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:02 -1608.485352* 0.0009 FIRE: 1 13:36:02 -1608.485352* 0.0008 FIRE: 2 13:36:02 -1608.485353* 0.0007 FIRE: 3 13:36:02 -1608.485353* 0.0006 FIRE: 4 13:36:02 -1608.485354* 0.0004 FIRE: 5 13:36:02 -1608.485355* 0.0004 FIRE: 6 13:36:02 -1608.485355* 0.0003 FIRE: 7 13:36:02 -1608.485356* 0.0003 FIRE: 8 13:36:02 -1608.485356* 0.0004 FIRE: 9 13:36:02 -1608.485357* 0.0004 FIRE: 10 13:36:02 -1608.485357* 0.0004 FIRE: 11 13:36:02 -1608.485357* 0.0003 FIRE: 12 13:36:02 -1608.485357* 0.0002 FIRE: 13 13:36:03 -1608.485357* 0.0002 FIRE: 14 13:36:03 -1608.485357* 0.0002 FIRE: 15 13:36:03 -1608.485357* 0.0001 FIRE: 16 13:36:03 -1608.485357* 0.0001 FIRE: 17 13:36:03 -1608.485358* 0.0001 FIRE: 18 13:36:03 -1608.485358* 0.0001 FIRE: 19 13:36:03 -1608.485358* 0.0001 FIRE: 20 13:36:03 -1608.485358* 0.0001 Optimization terminated successfully. Current function value: 2.266878 Iterations: 295 Function evaluations: 609 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.266878368867083 Vacancy Formation Energy (unrelaxed): 2.2967593833145656 Unrelaxed Cell Volume: 5966.073851595717 Relaxed Cell Volume: 5959.88092812714 Relaxation Volume: 6.192923468577646 Relaxed Cell Vector: [16.152598319851723, -8.07629940230092, 13.988560650947386, -3.1424861226548717e-07, 8.093170972739452e-06, 26.376785152090743] Unrelaxed Cell Vector: [16.15813413506844, -8.07906706753422, 13.993354638725766, 0.0, 0.0, 26.386122550909917] Relaxed Cell: [[ 1.61525983e+01 0.00000000e+00 0.00000000e+00] [-8.07629940e+00 1.39885607e+01 0.00000000e+00] [-3.14248612e-07 8.09317097e-06 2.63767852e+01]] Unrelaxed Cell: [[16.15813414 0. 0. ] [-8.07906707 13.99335464 0. ] [ 0. 0. 26.38612255]] Supercell Size: 6 Unrelaxed Cell: [[19.38976096 0. 0. ] [-9.69488048 16.79202557 0. ] [ 0. 0. 31.66334706]] Unrelaxed Cell Vector: [19.38976096208213, -9.694880481041064, 16.79202556647092, 0.0, 0.0, 31.663347061091898] Unrelaxed Cell Energy: -2794.5580961272863 Energy of Unrelaxed Cell With Vacancy: -2794.5580961272863 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:11 -2785.792452* 0.1109 FIRE: 1 13:36:11 -2785.794565* 0.1057 FIRE: 2 13:36:11 -2785.798417* 0.0956 FIRE: 3 13:36:11 -2785.803342* 0.0815 FIRE: 4 13:36:11 -2785.808527* 0.0644 FIRE: 5 13:36:11 -2785.813181* 0.0459 FIRE: 6 13:36:11 -2785.816708* 0.0290 FIRE: 7 13:36:11 -2785.818835* 0.0193 FIRE: 8 13:36:11 -2785.819672* 0.0231 FIRE: 9 13:36:11 -2785.819724* 0.0225 FIRE: 10 13:36:11 -2785.819822* 0.0213 FIRE: 11 13:36:11 -2785.819960* 0.0196 FIRE: 12 13:36:11 -2785.820127* 0.0174 FIRE: 13 13:36:11 -2785.820311* 0.0147 FIRE: 14 13:36:12 -2785.820499* 0.0117 FIRE: 15 13:36:12 -2785.820678* 0.0088 FIRE: 16 13:36:12 -2785.820853* 0.0080 FIRE: 17 13:36:12 -2785.821009* 0.0069 FIRE: 18 13:36:12 -2785.821127* 0.0056 FIRE: 19 13:36:12 -2785.821203* 0.0070 FIRE: 20 13:36:12 -2785.821244* 0.0096 FIRE: 21 13:36:12 -2785.821271* 0.0109 FIRE: 22 13:36:12 -2785.821305* 0.0107 FIRE: 23 13:36:12 -2785.821357* 0.0096 FIRE: 24 13:36:12 -2785.821422* 0.0070 FIRE: 25 13:36:12 -2785.821477* 0.0055 FIRE: 26 13:36:12 -2785.821501* 0.0048 FIRE: 27 13:36:12 -2785.821509* 0.0047 FIRE: 28 13:36:12 -2785.821524* 0.0045 FIRE: 29 13:36:12 -2785.821543* 0.0042 FIRE: 30 13:36:12 -2785.821565* 0.0038 FIRE: 31 13:36:12 -2785.821586* 0.0034 FIRE: 32 13:36:12 -2785.821605* 0.0029 FIRE: 33 13:36:12 -2785.821621* 0.0024 FIRE: 34 13:36:12 -2785.821633* 0.0021 FIRE: 35 13:36:12 -2785.821642* 0.0022 FIRE: 36 13:36:12 -2785.821647* 0.0019 FIRE: 37 13:36:12 -2785.821649* 0.0016 FIRE: 38 13:36:12 -2785.821649* 0.0015 FIRE: 39 13:36:12 -2785.821650* 0.0014 FIRE: 40 13:36:12 -2785.821651* 0.0013 FIRE: 41 13:36:12 -2785.821652* 0.0012 FIRE: 42 13:36:12 -2785.821653* 0.0010 FIRE: 43 13:36:12 -2785.821654* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266431 Iterations: 207 Function evaluations: 432 Current VFE: 2.266431334396657 Energy of Supercell: -2794.5580961272863 Unrelaxed Cell Volume: 10309.375615557408 Current Relaxed Cell Volume: 10303.174689688882 Current Relaxation Volume: 6.20092586852661 Current Cell: [[ 1.93858903e+01 0.00000000e+00 0.00000000e+00] [-9.69294506e+00 1.67886740e+01 0.00000000e+00] [ 9.97038780e-05 3.50950211e-05 3.16569388e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:22 -2785.822780* 0.0012 FIRE: 1 13:36:22 -2785.822781* 0.0011 FIRE: 2 13:36:22 -2785.822782* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266430 Iterations: 228 Function evaluations: 457 Current VFE: 2.2664299754437707 Energy of Supercell: -2794.5580961272863 Unrelaxed Cell Volume: 10309.375615557408 Current Relaxed Cell Volume: 10303.1733383685 Current Relaxation Volume: 6.2022771889078285 Current Cell: [[ 1.93858916e+01 0.00000000e+00 0.00000000e+00] [-9.69294514e+00 1.67886720e+01 0.00000000e+00] [-3.45160005e-06 3.98522031e-05 3.16569362e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:33 -2785.822782* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266430 Iterations: 213 Function evaluations: 430 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:42 -2785.822782* 0.0009 FIRE: 1 13:36:42 -2785.822782* 0.0008 FIRE: 2 13:36:42 -2785.822783* 0.0007 FIRE: 3 13:36:42 -2785.822783* 0.0005 FIRE: 4 13:36:42 -2785.822784* 0.0003 FIRE: 5 13:36:42 -2785.822784* 0.0003 FIRE: 6 13:36:42 -2785.822784* 0.0002 FIRE: 7 13:36:42 -2785.822785* 0.0003 FIRE: 8 13:36:42 -2785.822785* 0.0003 FIRE: 9 13:36:42 -2785.822785* 0.0003 FIRE: 10 13:36:42 -2785.822785* 0.0003 FIRE: 11 13:36:42 -2785.822785* 0.0003 FIRE: 12 13:36:43 -2785.822785* 0.0002 FIRE: 13 13:36:43 -2785.822785* 0.0002 FIRE: 14 13:36:43 -2785.822785* 0.0001 FIRE: 15 13:36:43 -2785.822785* 0.0001 FIRE: 16 13:36:43 -2785.822785* 0.0001 FIRE: 17 13:36:43 -2785.822785* 0.0001 FIRE: 18 13:36:43 -2785.822785* 0.0001 FIRE: 19 13:36:43 -2785.822785* 0.0002 FIRE: 20 13:36:43 -2785.822785* 0.0002 Optimization terminated successfully. Current function value: 2.266427 Iterations: 217 Function evaluations: 489 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.266426781319751 Vacancy Formation Energy (unrelaxed): 2.2967593832695457 Unrelaxed Cell Volume: 10309.375615557408 Relaxed Cell Volume: 10303.1733383685 Relaxation Volume: 6.2022771889078285 Relaxed Cell Vector: [19.38588901691469, -9.692945159957087, 16.78867151198972, -3.731375979415782e-06, 3.787717243624661e-05, 31.656926770569548] Unrelaxed Cell Vector: [19.38976096208213, -9.694880481041064, 16.79202556647092, 0.0, 0.0, 31.663347061091898] Relaxed Cell: [[ 1.93858890e+01 0.00000000e+00 0.00000000e+00] [-9.69294516e+00 1.67886715e+01 0.00000000e+00] [-3.73137598e-06 3.78771724e-05 3.16569268e+01]] Unrelaxed Cell: [[19.38976096 0. 0. ] [-9.69488048 16.79202557 0. ] [ 0. 0. 31.66334706]] Supercell Size: 7 Unrelaxed Cell: [[ 22.62138779 0. 0. ] [-11.31069389 19.59069649 0. ] [ 0. 0. 36.94057157]] Unrelaxed Cell Vector: [22.621387789095817, -11.310693894547908, 19.590696494216072, 0.0, 0.0, 36.940571571273885] Unrelaxed Cell Energy: -4437.654754497741 Energy of Unrelaxed Cell With Vacancy: -4437.654754497741 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:54 -4428.889111* 0.1109 FIRE: 1 13:36:54 -4428.891223* 0.1057 FIRE: 2 13:36:54 -4428.895075* 0.0956 FIRE: 3 13:36:54 -4428.900001* 0.0815 FIRE: 4 13:36:54 -4428.905188* 0.0644 FIRE: 5 13:36:54 -4428.909848* 0.0459 FIRE: 6 13:36:54 -4428.913392* 0.0290 FIRE: 7 13:36:54 -4428.915562* 0.0193 FIRE: 8 13:36:54 -4428.916496* 0.0230 FIRE: 9 13:36:54 -4428.916287* 0.0333 FIRE: 10 13:36:54 -4428.916374* 0.0326 FIRE: 11 13:36:54 -4428.916543* 0.0311 FIRE: 12 13:36:54 -4428.916777* 0.0290 FIRE: 13 13:36:54 -4428.917060* 0.0262 FIRE: 14 13:36:54 -4428.917368* 0.0228 FIRE: 15 13:36:54 -4428.917678* 0.0190 FIRE: 16 13:36:54 -4428.917967* 0.0148 FIRE: 17 13:36:54 -4428.918237* 0.0099 FIRE: 18 13:36:54 -4428.918454* 0.0048 FIRE: 19 13:36:54 -4428.918581* 0.0036 FIRE: 20 13:36:54 -4428.918605* 0.0081 FIRE: 21 13:36:54 -4428.918609* 0.0080 FIRE: 22 13:36:54 -4428.918615* 0.0078 FIRE: 23 13:36:54 -4428.918624* 0.0075 FIRE: 24 13:36:54 -4428.918636* 0.0071 FIRE: 25 13:36:54 -4428.918649* 0.0066 FIRE: 26 13:36:54 -4428.918664* 0.0060 FIRE: 27 13:36:54 -4428.918680* 0.0053 FIRE: 28 13:36:54 -4428.918698* 0.0046 FIRE: 29 13:36:54 -4428.918717* 0.0037 FIRE: 30 13:36:55 -4428.918737* 0.0027 FIRE: 31 13:36:55 -4428.918756* 0.0017 FIRE: 32 13:36:55 -4428.918775* 0.0013 FIRE: 33 13:36:55 -4428.918792* 0.0015 FIRE: 34 13:36:55 -4428.918808* 0.0022 FIRE: 35 13:36:55 -4428.918826* 0.0028 FIRE: 36 13:36:55 -4428.918847* 0.0030 FIRE: 37 13:36:55 -4428.918870* 0.0028 FIRE: 38 13:36:55 -4428.918895* 0.0021 FIRE: 39 13:36:55 -4428.918917* 0.0012 FIRE: 40 13:36:55 -4428.918931* 0.0011 FIRE: 41 13:36:55 -4428.918936* 0.0017 FIRE: 42 13:36:55 -4428.918937* 0.0016 FIRE: 43 13:36:55 -4428.918938* 0.0015 FIRE: 44 13:36:55 -4428.918940* 0.0012 FIRE: 45 13:36:55 -4428.918942* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266217 Iterations: 179 Function evaluations: 394 Current VFE: 2.2662167394528296 Energy of Supercell: -4437.654754497741 Unrelaxed Cell Volume: 16370.906648778664 Current Relaxed Cell Volume: 16364.700467230956 Current Relaxation Volume: 6.206181547708184 Current Cell: [[ 2.26185318e+01 0.00000000e+00 0.00000000e+00] [-1.13092651e+01 1.95882236e+01 0.00000000e+00] [ 1.19892424e-04 -3.40450719e-05 3.69358924e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:09 -4428.919653* 0.0017 FIRE: 1 13:37:09 -4428.919654* 0.0016 FIRE: 2 13:37:09 -4428.919655* 0.0014 FIRE: 3 13:37:09 -4428.919656* 0.0011 FIRE: 4 13:37:09 -4428.919658* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266212 Iterations: 212 Function evaluations: 438 Current VFE: 2.266212192264902 Energy of Supercell: -4437.654754497741 Unrelaxed Cell Volume: 16370.906648778664 Current Relaxed Cell Volume: 16364.695870864038 Current Relaxation Volume: 6.210777914626306 Current Cell: [[ 2.26185298e+01 0.00000000e+00 0.00000000e+00] [-1.13092657e+01 1.95882218e+01 0.00000000e+00] [-2.96675751e-06 -2.45141293e-05 3.69358888e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:24 -4428.919658* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.266212 Iterations: 176 Function evaluations: 371 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:42 -4428.919658* 0.0007 FIRE: 1 13:37:42 -4428.919658* 0.0007 FIRE: 2 13:37:42 -4428.919658* 0.0006 FIRE: 3 13:37:42 -4428.919659* 0.0005 FIRE: 4 13:37:42 -4428.919659* 0.0004 FIRE: 5 13:37:42 -4428.919660* 0.0003 FIRE: 6 13:37:42 -4428.919661* 0.0003 FIRE: 7 13:37:42 -4428.919661* 0.0003 FIRE: 8 13:37:42 -4428.919662* 0.0003 FIRE: 9 13:37:42 -4428.919662* 0.0004 FIRE: 10 13:37:42 -4428.919662* 0.0003 FIRE: 11 13:37:42 -4428.919663* 0.0002 FIRE: 12 13:37:42 -4428.919663* 0.0001 FIRE: 13 13:37:42 -4428.919663* 0.0001 FIRE: 14 13:37:42 -4428.919663* 0.0001 FIRE: 15 13:37:42 -4428.919663* 0.0001 FIRE: 16 13:37:42 -4428.919663* 0.0001 FIRE: 17 13:37:42 -4428.919663* 0.0001 FIRE: 18 13:37:42 -4428.919663* 0.0001 FIRE: 19 13:37:42 -4428.919663* 0.0001 FIRE: 20 13:37:42 -4428.919663* 0.0001 Optimization terminated successfully. Current function value: 2.266207 Iterations: 203 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.2662069427997267 Vacancy Formation Energy (unrelaxed): 2.2967593832609055 Unrelaxed Cell Volume: 16370.906648778664 Relaxed Cell Volume: 16364.695870864038 Relaxation Volume: 6.210777914626306 Relaxed Cell Vector: [22.618531389928236, -11.30926497587998, 19.588222334040722, -3.0732627510962246e-06, -2.4123937466953498e-05, 36.93588041523773] Unrelaxed Cell Vector: [22.621387789095817, -11.310693894547908, 19.590696494216072, 0.0, 0.0, 36.940571571273885] Relaxed Cell: [[ 2.26185314e+01 0.00000000e+00 0.00000000e+00] [-1.13092650e+01 1.95882223e+01 0.00000000e+00] [-3.07326275e-06 -2.41239375e-05 3.69358804e+01]] Unrelaxed Cell: [[ 22.62138779 0. 0. ] [-11.31069389 19.59069649 0. ] [ 0. 0. 36.94057157]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.2967593833145656, 2.2967593832695457, 2.2967593832609055] Formation Energy By Size: [2.266878368867083, 2.266426781319751, 2.2662069427997267] Relaxation Volume By Size: [6.192923468577646, 6.2022771889078285, 6.210777914626306] [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: [2.29675938 2.29675938] Fitting Results: (array([2.29675938e+00, 1.33574563e-08]), 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: [2.26687837 2.26642678] Fitting Results: (array([2.26580647, 0.13398751]), 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: [6.19292347 6.20227719] Fitting Results: (array([ 6.21512571, -2.77527966]), 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: [2.29675938 2.29675938] Fitting Results: (array([2.29675938e+00, 5.04026193e-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: [2.26642678 2.26620694] Fitting Results: (array([2.26583304, 0.12824721]), 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: [6.20227719 6.21077791] Fitting Results: (array([ 6.22523584, -4.95906903]), 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: [2.29675938 2.29675938 2.29675938] Fitting Results: (array([2.29675938e+00, 1.09434234e-08]), array([5.75078423e-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: [2.26687837 2.26642678 2.26620694] Fitting Results: (array([2.26581838, 0.13232131]), array([2.73933923e-11]), 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: [6.19292347 6.20227719 6.21077791] Fitting Results: (array([ 6.21965806, -3.40915508]), array([3.96458961e-06]), 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: [2.29675938 2.29675938 2.29675938] Fitting Results: (array([ 2.29675938e+00, -3.95668067e-08, 2.15325812e-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: [2.26687837 2.26642678 2.26620694] Fitting Results: (array([2.26586091, 0.0974604 , 0.14861254]), 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: [6.19292347 6.20227719 6.21077791] Fitting Results: (array([ 6.23583518, -16.67133544, 56.53685884]), 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: [2.29675938 2.29675938 2.29675938] Fitting Results: (array([ 2.29675938e+00, -1.53081758e-08, 5.04778910e-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: [2.26687837 2.26642678 2.26620694] Fitting Results: (array([2.26585326, 0.11420311, 0.3483859 ]), 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: [6.19292347 6.20227719 6.21077791] Fitting Results: (array([ 6.23292675, -10.30188635, 132.53689271]), 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: [2.29675938 2.29675938 2.29675938] Fitting Results: (array([ 2.29675938e+00, -7.30160013e-09, 1.63577213e-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: [2.26687837 2.26642678 2.26620694] Fitting Results: (array([2.26584828, 0.11972905, 1.12896942]), 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: [6.19292347 6.20227719 6.21077791] Fitting Results: (array([ 6.23103294, -8.19964588, 429.49527239]), 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: [[2.296759383207706, 2.296759383246211], [2.2967593832249675], [2.2967593832865787], [2.2967593832755018], [2.2967593832682898]] Formation Energy Fits By Size: [[2.265806468754735, 2.2658330442144883], [2.2658183824688125], [2.265860905583583], [2.2658532605121935], [2.2658482824368242]] Relaxation Volume Fits By Size: [[6.215125705844892, 6.225235841832534], [6.219658055258647], [6.2358351779486085], [6.232926753706459], [6.231032938155726]] [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" 2.296759383246211 "source-unit" "eV" "source-std-uncert-value" 5.2494651755938835e-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" [ "hcp" ] } "host-a" { "source-value" 3.231626827013688 "source-unit" "angstrom" } "host-b" { "source-value" 3.2316268270136876 "source-unit" "angstrom" } "host-c" { "source-value" 5.277224510181983 "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" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.468884481776528 "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" 3.231626827013688 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2316268270136876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.277224510181983 "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" [ "Hf" ] } } { "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" 2.2658330442144883 "source-unit" "eV" "source-std-uncert-value" 2.835159206239706e-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" 3.231626827013688 "source-unit" "angstrom" } "host-b" { "source-value" 3.2316268270136876 "source-unit" "angstrom" } "host-c" { "source-value" 5.277224510181983 "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" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.468884481776528 "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" 3.231626827013688 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2316268270136876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.277224510181983 "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" [ "Hf" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.225235841832534 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01080267090264729 } "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" 3.231626827013688 "source-unit" "angstrom" } "host-b" { "source-value" 3.2316268270136876 "source-unit" "angstrom" } "host-c" { "source-value" 5.277224510181983 "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" [ "Hf" ] } } ]