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_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 [3.234055244384789, 5.167650199630014] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.17027622 0. 0. ] [-8.08513811 14.00386999 0. ] [ 0. 0. 25.838251 ]] Unrelaxed Cell Vector: [16.170276221923945, -8.085138110961973, 14.00386999439759, 0.0, 0.0, 25.83825099815007] Unrelaxed Cell Energy: -1658.6772988046953 Energy of Unrelaxed Cell With Vacancy: -1658.6772988046953 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:04 -1650.280576* 0.2402 FIRE: 1 15:49:04 -1650.286664* 0.2279 FIRE: 2 15:49:04 -1650.297645* 0.2040 FIRE: 3 15:49:04 -1650.311392* 0.1700 FIRE: 4 15:49:04 -1650.325316* 0.1277 FIRE: 5 15:49:04 -1650.336937* 0.0799 FIRE: 6 15:49:04 -1650.344466* 0.0300 FIRE: 7 15:49:04 -1650.347349* 0.0325 FIRE: 8 15:49:04 -1650.346357* 0.0575 FIRE: 9 15:49:04 -1650.346527* 0.0563 FIRE: 10 15:49:04 -1650.346853* 0.0541 FIRE: 11 15:49:04 -1650.347311* 0.0508 FIRE: 12 15:49:04 -1650.347867* 0.0465 FIRE: 13 15:49:04 -1650.348478* 0.0414 FIRE: 14 15:49:04 -1650.349101* 0.0354 FIRE: 15 15:49:04 -1650.349691* 0.0289 FIRE: 16 15:49:04 -1650.350258* 0.0211 FIRE: 17 15:49:04 -1650.350735* 0.0123 FIRE: 18 15:49:04 -1650.351048* 0.0092 FIRE: 19 15:49:04 -1650.351158* 0.0120 FIRE: 20 15:49:04 -1650.351164* 0.0119 FIRE: 21 15:49:04 -1650.351176* 0.0116 FIRE: 22 15:49:04 -1650.351194* 0.0113 FIRE: 23 15:49:04 -1650.351216* 0.0108 FIRE: 24 15:49:04 -1650.351243* 0.0103 FIRE: 25 15:49:04 -1650.351273* 0.0096 FIRE: 26 15:49:04 -1650.351306* 0.0089 FIRE: 27 15:49:04 -1650.351344* 0.0080 FIRE: 28 15:49:04 -1650.351386* 0.0069 FIRE: 29 15:49:04 -1650.351433* 0.0057 FIRE: 30 15:49:04 -1650.351481* 0.0043 FIRE: 31 15:49:04 -1650.351531* 0.0037 FIRE: 32 15:49:04 -1650.351579* 0.0035 FIRE: 33 15:49:04 -1650.351627* 0.0038 FIRE: 34 15:49:04 -1650.351676* 0.0042 FIRE: 35 15:49:04 -1650.351726* 0.0043 FIRE: 36 15:49:04 -1650.351779* 0.0036 FIRE: 37 15:49:04 -1650.351827* 0.0025 FIRE: 38 15:49:04 -1650.351859* 0.0014 FIRE: 39 15:49:04 -1650.351861* 0.0021 FIRE: 40 15:49:04 -1650.351862* 0.0020 FIRE: 41 15:49:04 -1650.351863* 0.0019 FIRE: 42 15:49:04 -1650.351864* 0.0017 FIRE: 43 15:49:04 -1650.351865* 0.0014 FIRE: 44 15:49:04 -1650.351866* 0.0011 FIRE: 45 15:49:04 -1650.351867* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686649 Iterations: 188 Function evaluations: 410 Current VFE: 1.686649342005012 Energy of Supercell: -1658.6772988046953 Unrelaxed Cell Volume: 5850.980109007777 Current Relaxed Cell Volume: 5842.237421333368 Current Relaxation Volume: 8.742687674409353 Current Cell: [[ 1.61616631e+01 0.00000000e+00 0.00000000e+00] [-8.08083110e+00 1.39964105e+01 0.00000000e+00] [ 6.74165885e-05 9.40209823e-05 2.58271498e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:06 -1650.355940* 0.0032 FIRE: 1 15:49:06 -1650.355942* 0.0030 FIRE: 2 15:49:06 -1650.355944* 0.0026 FIRE: 3 15:49:06 -1650.355947* 0.0021 FIRE: 4 15:49:06 -1650.355950* 0.0014 FIRE: 5 15:49:06 -1650.355952* 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686638 Iterations: 259 Function evaluations: 508 Current VFE: 1.6866378345830526 Energy of Supercell: -1658.6772988046953 Unrelaxed Cell Volume: 5850.980109007777 Current Relaxed Cell Volume: 5842.221025494665 Current Relaxation Volume: 8.759083513112273 Current Cell: [[ 1.61616437e+01 0.00000000e+00 0.00000000e+00] [-8.08082219e+00 1.39963931e+01 0.00000000e+00] [ 9.09604921e-05 3.41034382e-05 2.58271403e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:09 -1650.355952* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686638 Iterations: 262 Function evaluations: 505 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:12 -1650.355952* 0.0006 FIRE: 1 15:49:12 -1650.355952* 0.0006 FIRE: 2 15:49:12 -1650.355952* 0.0006 FIRE: 3 15:49:12 -1650.355952* 0.0005 FIRE: 4 15:49:12 -1650.355953* 0.0004 FIRE: 5 15:49:12 -1650.355953* 0.0004 FIRE: 6 15:49:12 -1650.355954* 0.0003 FIRE: 7 15:49:12 -1650.355954* 0.0002 FIRE: 8 15:49:12 -1650.355954* 0.0002 FIRE: 9 15:49:12 -1650.355954* 0.0002 FIRE: 10 15:49:12 -1650.355954* 0.0002 FIRE: 11 15:49:12 -1650.355954* 0.0002 FIRE: 12 15:49:12 -1650.355954* 0.0002 FIRE: 13 15:49:12 -1650.355954* 0.0002 FIRE: 14 15:49:12 -1650.355954* 0.0002 FIRE: 15 15:49:12 -1650.355954* 0.0002 FIRE: 16 15:49:12 -1650.355954* 0.0002 FIRE: 17 15:49:12 -1650.355955* 0.0001 FIRE: 18 15:49:12 -1650.355955* 0.0001 FIRE: 19 15:49:12 -1650.355955* 0.0001 FIRE: 20 15:49:12 -1650.355955* 0.0000 Optimization terminated successfully. Current function value: 1.686635 Iterations: 270 Function evaluations: 577 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6866350360216984 Vacancy Formation Energy (unrelaxed): 1.7620138692288947 Unrelaxed Cell Volume: 5850.980109007777 Relaxed Cell Volume: 5842.221025494665 Relaxation Volume: 8.759083513112273 Relaxed Cell Vector: [16.16163026948224, -8.080814770787379, 13.996383135880077, 8.546031827575412e-06, 4.974523632429385e-05, 25.82715781676407] Unrelaxed Cell Vector: [16.170276221923945, -8.085138110961973, 14.00386999439759, 0.0, 0.0, 25.83825099815007] Relaxed Cell: [[ 1.61616303e+01 0.00000000e+00 0.00000000e+00] [-8.08081477e+00 1.39963831e+01 0.00000000e+00] [ 8.54603183e-06 4.97452363e-05 2.58271578e+01]] Unrelaxed Cell: [[16.17027622 0. 0. ] [-8.08513811 14.00386999 0. ] [ 0. 0. 25.838251 ]] Supercell Size: 6 Unrelaxed Cell: [[19.40433147 0. 0. ] [-9.70216573 16.80464399 0. ] [ 0. 0. 31.0059012 ]] Unrelaxed Cell Vector: [19.404331466308733, -9.702165733154366, 16.80464399327711, 0.0, 0.0, 31.005901197780084] Unrelaxed Cell Energy: -2866.194372334869 Energy of Unrelaxed Cell With Vacancy: -2866.194372334869 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:15 -2857.797649* 0.2402 FIRE: 1 15:49:15 -2857.803737* 0.2279 FIRE: 2 15:49:15 -2857.814719* 0.2040 FIRE: 3 15:49:15 -2857.828473* 0.1700 FIRE: 4 15:49:15 -2857.842418* 0.1277 FIRE: 5 15:49:15 -2857.854102* 0.0799 FIRE: 6 15:49:15 -2857.861783* 0.0301 FIRE: 7 15:49:15 -2857.864987* 0.0323 FIRE: 8 15:49:15 -2857.864573* 0.0569 FIRE: 9 15:49:15 -2857.864759* 0.0558 FIRE: 10 15:49:15 -2857.865116* 0.0534 FIRE: 11 15:49:15 -2857.865618* 0.0500 FIRE: 12 15:49:15 -2857.866226* 0.0456 FIRE: 13 15:49:15 -2857.866894* 0.0402 FIRE: 14 15:49:15 -2857.867572* 0.0341 FIRE: 15 15:49:15 -2857.868213* 0.0273 FIRE: 16 15:49:15 -2857.868824* 0.0192 FIRE: 17 15:49:15 -2857.869328* 0.0100 FIRE: 18 15:49:15 -2857.869640* 0.0066 FIRE: 19 15:49:15 -2857.869713* 0.0124 FIRE: 20 15:49:15 -2857.869719* 0.0123 FIRE: 21 15:49:15 -2857.869731* 0.0120 FIRE: 22 15:49:15 -2857.869749* 0.0117 FIRE: 23 15:49:15 -2857.869771* 0.0112 FIRE: 24 15:49:15 -2857.869798* 0.0106 FIRE: 25 15:49:15 -2857.869829* 0.0099 FIRE: 26 15:49:15 -2857.869862* 0.0091 FIRE: 27 15:49:15 -2857.869900* 0.0082 FIRE: 28 15:49:15 -2857.869944* 0.0070 FIRE: 29 15:49:15 -2857.869991* 0.0057 FIRE: 30 15:49:15 -2857.870042* 0.0042 FIRE: 31 15:49:15 -2857.870094* 0.0027 FIRE: 32 15:49:15 -2857.870147* 0.0027 FIRE: 33 15:49:15 -2857.870199* 0.0033 FIRE: 34 15:49:15 -2857.870255* 0.0041 FIRE: 35 15:49:15 -2857.870315* 0.0046 FIRE: 36 15:49:15 -2857.870381* 0.0045 FIRE: 37 15:49:15 -2857.870450* 0.0035 FIRE: 38 15:49:15 -2857.870512* 0.0018 FIRE: 39 15:49:15 -2857.870551* 0.0013 FIRE: 40 15:49:15 -2857.870560* 0.0027 FIRE: 41 15:49:15 -2857.870561* 0.0025 FIRE: 42 15:49:15 -2857.870563* 0.0023 FIRE: 43 15:49:15 -2857.870566* 0.0020 FIRE: 44 15:49:15 -2857.870569* 0.0016 FIRE: 45 15:49:15 -2857.870572* 0.0011 FIRE: 46 15:49:15 -2857.870574* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686722 Iterations: 204 Function evaluations: 426 Current VFE: 1.6867224600568989 Energy of Supercell: -2866.194372334869 Unrelaxed Cell Volume: 10110.49362836543 Current Relaxed Cell Volume: 10101.714563393822 Current Relaxation Volume: 8.779064971608022 Current Cell: [[ 1.93982889e+01 0.00000000e+00 0.00000000e+00] [-9.69914473e+00 1.67994106e+01 0.00000000e+00] [ 7.97968535e-05 6.51943519e-05 3.09982819e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:18 -2857.872941* 0.0019 FIRE: 1 15:49:18 -2857.872941* 0.0017 FIRE: 2 15:49:18 -2857.872943* 0.0015 FIRE: 3 15:49:18 -2857.872944* 0.0011 FIRE: 4 15:49:18 -2857.872946* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686717 Iterations: 329 Function evaluations: 611 Current VFE: 1.6867170959003488 Energy of Supercell: -2866.194372334869 Unrelaxed Cell Volume: 10110.49362836543 Current Relaxed Cell Volume: 10101.70690901782 Current Relaxation Volume: 8.786719347610415 Current Cell: [[ 1.93982810e+01 0.00000000e+00 0.00000000e+00] [-9.69913899e+00 1.67994067e+01 0.00000000e+00] [ 4.18643775e-07 -1.58183536e-06 3.09982783e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:23 -2857.872946* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686717 Iterations: 155 Function evaluations: 351 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:25 -2857.872946* 0.0007 FIRE: 1 15:49:25 -2857.872946* 0.0007 FIRE: 2 15:49:25 -2857.872947* 0.0006 FIRE: 3 15:49:25 -2857.872947* 0.0005 FIRE: 4 15:49:25 -2857.872948* 0.0004 FIRE: 5 15:49:25 -2857.872948* 0.0003 FIRE: 6 15:49:25 -2857.872949* 0.0002 FIRE: 7 15:49:25 -2857.872949* 0.0003 FIRE: 8 15:49:25 -2857.872949* 0.0003 FIRE: 9 15:49:25 -2857.872949* 0.0003 FIRE: 10 15:49:25 -2857.872949* 0.0002 FIRE: 11 15:49:25 -2857.872949* 0.0002 FIRE: 12 15:49:25 -2857.872949* 0.0002 FIRE: 13 15:49:25 -2857.872949* 0.0002 FIRE: 14 15:49:25 -2857.872949* 0.0002 FIRE: 15 15:49:25 -2857.872949* 0.0001 FIRE: 16 15:49:25 -2857.872949* 0.0001 FIRE: 17 15:49:25 -2857.872949* 0.0001 FIRE: 18 15:49:25 -2857.872949* 0.0001 FIRE: 19 15:49:25 -2857.872949* 0.0000 FIRE: 20 15:49:25 -2857.872949* 0.0001 Optimization terminated successfully. Current function value: 1.686714 Iterations: 206 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.686713762745967 Vacancy Formation Energy (unrelaxed): 1.7620138692186629 Unrelaxed Cell Volume: 10110.49362836543 Relaxed Cell Volume: 10101.70690901782 Relaxation Volume: 8.786719347610415 Relaxed Cell Vector: [19.398279044051904, -9.699138372683336, 16.799402339351055, 4.1530471270200525e-07, -1.631382592624293e-06, 30.99827912189361] Unrelaxed Cell Vector: [19.404331466308733, -9.702165733154366, 16.80464399327711, 0.0, 0.0, 31.005901197780084] Relaxed Cell: [[ 1.93982790e+01 0.00000000e+00 0.00000000e+00] [-9.69913837e+00 1.67994023e+01 0.00000000e+00] [ 4.15304713e-07 -1.63138259e-06 3.09982791e+01]] Unrelaxed Cell: [[19.40433147 0. 0. ] [-9.70216573 16.80464399 0. ] [ 0. 0. 31.0059012 ]] Supercell Size: 7 Unrelaxed Cell: [[ 22.63838671 0. 0. ] [-11.31919336 19.60541799 0. ] [ 0. 0. 36.1735514 ]] Unrelaxed Cell Vector: [22.638386710693524, -11.319193355346762, 19.605417992156628, 0.0, 0.0, 36.173551397410094] Unrelaxed Cell Energy: -4551.410507919803 Energy of Unrelaxed Cell With Vacancy: -4551.410507919803 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:29 -4543.013785* 0.2402 FIRE: 1 15:49:29 -4543.019873* 0.2279 FIRE: 2 15:49:29 -4543.030855* 0.2040 FIRE: 3 15:49:29 -4543.044608* 0.1700 FIRE: 4 15:49:29 -4543.058554* 0.1277 FIRE: 5 15:49:29 -4543.070241* 0.0799 FIRE: 6 15:49:29 -4543.077936* 0.0301 FIRE: 7 15:49:29 -4543.081181* 0.0322 FIRE: 8 15:49:29 -4543.080880* 0.0570 FIRE: 9 15:49:29 -4543.081074* 0.0558 FIRE: 10 15:49:29 -4543.081447* 0.0534 FIRE: 11 15:49:29 -4543.081973* 0.0500 FIRE: 12 15:49:29 -4543.082612* 0.0455 FIRE: 13 15:49:29 -4543.083318* 0.0401 FIRE: 14 15:49:29 -4543.084041* 0.0340 FIRE: 15 15:49:29 -4543.084731* 0.0271 FIRE: 16 15:49:29 -4543.085400* 0.0190 FIRE: 17 15:49:29 -4543.085972* 0.0098 FIRE: 18 15:49:29 -4543.086358* 0.0055 FIRE: 19 15:49:29 -4543.086503* 0.0122 FIRE: 20 15:49:29 -4543.086509* 0.0121 FIRE: 21 15:49:29 -4543.086522* 0.0119 FIRE: 22 15:49:29 -4543.086540* 0.0115 FIRE: 23 15:49:29 -4543.086564* 0.0110 FIRE: 24 15:49:29 -4543.086592* 0.0105 FIRE: 25 15:49:29 -4543.086624* 0.0098 FIRE: 26 15:49:29 -4543.086659* 0.0090 FIRE: 27 15:49:29 -4543.086700* 0.0081 FIRE: 28 15:49:29 -4543.086747* 0.0070 FIRE: 29 15:49:29 -4543.086799* 0.0057 FIRE: 30 15:49:29 -4543.086855* 0.0042 FIRE: 31 15:49:29 -4543.086914* 0.0032 FIRE: 32 15:49:29 -4543.086974* 0.0028 FIRE: 33 15:49:29 -4543.087035* 0.0032 FIRE: 34 15:49:29 -4543.087099* 0.0035 FIRE: 35 15:49:29 -4543.087168* 0.0039 FIRE: 36 15:49:29 -4543.087240* 0.0038 FIRE: 37 15:49:29 -4543.087313* 0.0029 FIRE: 38 15:49:29 -4543.087376* 0.0018 FIRE: 39 15:49:29 -4543.087420* 0.0014 FIRE: 40 15:49:29 -4543.087443* 0.0024 FIRE: 41 15:49:29 -4543.087453* 0.0027 FIRE: 42 15:49:29 -4543.087456* 0.0025 FIRE: 43 15:49:29 -4543.087461* 0.0023 FIRE: 44 15:49:29 -4543.087468* 0.0020 FIRE: 45 15:49:29 -4543.087476* 0.0016 FIRE: 46 15:49:29 -4543.087483* 0.0014 FIRE: 47 15:49:29 -4543.087490* 0.0012 FIRE: 48 15:49:29 -4543.087496* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686808 Iterations: 171 Function evaluations: 397 Current VFE: 1.686808259083591 Energy of Supercell: -4551.410507919803 Unrelaxed Cell Volume: 16055.089419117327 Current Relaxed Cell Volume: 16046.288798521628 Current Relaxation Volume: 8.800620595699002 Current Cell: [[ 2.26339207e+01 0.00000000e+00 0.00000000e+00] [-1.13169624e+01 1.96015509e+01 0.00000000e+00] [ 1.56833303e-05 1.09831963e-04 3.61679905e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:33 -4543.088990* 0.0013 FIRE: 1 15:49:33 -4543.088991* 0.0013 FIRE: 2 15:49:33 -4543.088993* 0.0012 FIRE: 3 15:49:33 -4543.088995* 0.0010 FIRE: 4 15:49:34 -4543.088997* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686802 Iterations: 223 Function evaluations: 452 Current VFE: 1.686801904085769 Energy of Supercell: -4551.410507919803 Unrelaxed Cell Volume: 16055.089419117327 Current Relaxed Cell Volume: 16046.286369527392 Current Relaxation Volume: 8.803049589934744 Current Cell: [[ 2.26339179e+01 0.00000000e+00 0.00000000e+00] [-1.13169593e+01 1.96015501e+01 0.00000000e+00] [ 1.96832747e-05 1.03557304e-06 3.61679908e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:38 -4543.088997* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.686802 Iterations: 155 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:42 -4543.088997* 0.0008 FIRE: 1 15:49:42 -4543.088997* 0.0008 FIRE: 2 15:49:42 -4543.088998* 0.0008 FIRE: 3 15:49:42 -4543.088999* 0.0007 FIRE: 4 15:49:42 -4543.089001* 0.0006 FIRE: 5 15:49:42 -4543.089002* 0.0005 FIRE: 6 15:49:42 -4543.089004* 0.0005 FIRE: 7 15:49:42 -4543.089005* 0.0003 FIRE: 8 15:49:42 -4543.089007* 0.0002 FIRE: 9 15:49:42 -4543.089008* 0.0002 FIRE: 10 15:49:42 -4543.089009* 0.0001 FIRE: 11 15:49:42 -4543.089009* 0.0002 FIRE: 12 15:49:42 -4543.089009* 0.0002 FIRE: 13 15:49:42 -4543.089009* 0.0002 FIRE: 14 15:49:42 -4543.089009* 0.0002 FIRE: 15 15:49:42 -4543.089009* 0.0001 FIRE: 16 15:49:42 -4543.089009* 0.0001 FIRE: 17 15:49:42 -4543.089009* 0.0001 FIRE: 18 15:49:42 -4543.089009* 0.0001 FIRE: 19 15:49:42 -4543.089009* 0.0001 FIRE: 20 15:49:42 -4543.089009* 0.0001 Optimization terminated successfully. Current function value: 1.686790 Iterations: 201 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6867896981520971 Vacancy Formation Energy (unrelaxed): 1.7620138692209366 Unrelaxed Cell Volume: 16055.089419117327 Relaxed Cell Volume: 16046.286369527392 Relaxation Volume: 8.803049589934744 Relaxed Cell Vector: [22.633920346244203, -11.316959666107357, 19.601550004308322, 1.904424872844438e-05, 1.075315170540199e-06, 36.16798749707982] Unrelaxed Cell Vector: [22.638386710693524, -11.319193355346762, 19.605417992156628, 0.0, 0.0, 36.173551397410094] Relaxed Cell: [[ 2.26339203e+01 0.00000000e+00 0.00000000e+00] [-1.13169597e+01 1.96015500e+01 0.00000000e+00] [ 1.90442487e-05 1.07531517e-06 3.61679875e+01]] Unrelaxed Cell: [[ 22.63838671 0. 0. ] [-11.31919336 19.60541799 0. ] [ 0. 0. 36.1735514 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7620138692288947, 1.7620138692186629, 1.7620138692209366] Formation Energy By Size: [1.6866350360216984, 1.686713762745967, 1.6867896981520971] Relaxation Volume By Size: [8.759083513112273, 8.786719347610415, 8.803049589934744] [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: [1.76201387 1.76201387] Fitting Results: (array([1.76201387e+00, 3.03576859e-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: [1.68663504 1.68671376] Fitting Results: (array([ 1.6868219 , -0.02335848]), 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: [8.75908351 8.78671935] Fitting Results: (array([ 8.82468066, -8.1996432 ]), 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: [1.76201387 1.76201387] Fitting Results: (array([ 1.76201387e+00, -1.32665468e-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: [1.68671376 1.6867897 ] Fitting Results: (array([ 1.68691885, -0.04429844]), 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: [8.78671935 8.80304959] Fitting Results: (array([ 8.83082386, -9.52657475]), 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: [1.76201387 1.76201387 1.76201387] Fitting Results: (array([1.76201387e+00, 1.76958956e-09]), array([1.58194162e-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: [1.68663504 1.68671376 1.6867897 ] Fitting Results: (array([ 1.68686536, -0.0294366 ]), array([3.64526121e-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: [8.75908351 8.78671935 8.80304959] Fitting Results: (array([ 8.82743464, -8.58480365]), array([1.46377317e-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: [1.76201387 1.76201387 1.76201387] Fitting Results: (array([ 1.76201387e+00, -2.47221842e-08, 1.12934799e-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: [1.68663504 1.68671376 1.6867897 ] Fitting Results: (array([ 1.68702048, -0.15660527, 0.54212181]), 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: [8.75908351 8.78671935 8.80304959] Fitting Results: (array([ 8.83726431, -16.64327565, 34.35337791]), 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: [1.76201387 1.76201387 1.76201387] Fitting Results: (array([ 1.76201387e+00, -1.19989366e-08, 2.64748124e-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: [1.68663504 1.68671376 1.6867897 ] Fitting Results: (array([ 1.68699259, -0.09552976, 1.27087253]), 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: [8.75908351 8.78671935 8.80304959] Fitting Results: (array([ 8.83549707, -12.7730201 , 80.53312574]), 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: [1.76201387 1.76201387 1.76201387] Fitting Results: (array([ 1.76201387e+00, -7.79962113e-09, 8.57935216e-07]), 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: [1.68663504 1.68671376 1.6867897 ] Fitting Results: (array([ 1.68697444, -0.07537175, 4.11835325]), 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: [8.75908351 8.78671935 8.80304959] Fitting Results: (array([ 8.83434634, -11.49563995, 260.97334915]), 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: [[1.7620138692046083, 1.7620138692248042], [1.7620138692136622], [1.7620138692459761], [1.7620138692401666], [1.7620138692363838]] Formation Energy Fits By Size: [[1.6868219038507317, 1.6869188481341768], [1.6868653637375994], [1.6870204832700475], [1.6869925949108353], [1.6869744354526672]] Relaxation Volume Fits By Size: [[8.82468065873424, 8.83082386034463], [8.82743464109921], [8.837264313645843], [8.835497073669059], [8.83434633833224]] [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" 1.7620138692248042 "source-unit" "eV" "source-std-uncert-value" 1.2205933671812262e-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" 3.234055244384789 "source-unit" "angstrom" } "host-b" { "source-value" 3.234055244384789 "source-unit" "angstrom" } "host-c" { "source-value" 5.167650199630014 "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" 6.634709195217875 "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" 3.234055244384789 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.234055244384789 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.167650199630014 "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" 1.6869188481341768 "source-unit" "eV" "source-std-uncert-value" 0.00010236545149734033 } "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" 3.234055244384789 "source-unit" "angstrom" } "host-b" { "source-value" 3.234055244384789 "source-unit" "angstrom" } "host-c" { "source-value" 5.167650199630014 "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" 6.634709195217875 "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" 3.234055244384789 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.234055244384789 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.167650199630014 "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" 8.83082386034463 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006441624080949772 } "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" 3.234055244384789 "source-unit" "angstrom" } "host-b" { "source-value" 3.234055244384789 "source-unit" "angstrom" } "host-c" { "source-value" 5.167650199630014 "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" ] } } ]