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: Ti hcp EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 [2.9510005563907002, 4.686181044639336] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.75500278 0. 0. ] [-7.37750139 12.77820724 0. ] [ 0. 0. 23.43090522]] Unrelaxed Cell Vector: [14.7550027819535, -7.37750139097675, 12.778207242081796, 0.0, 0.0, 23.43090522319668] Unrelaxed Cell Energy: -1212.500017588815 Energy of Unrelaxed Cell With Vacancy: -1212.500017588815 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:17 -1206.094681* 0.1629 FIRE: 1 13:20:17 -1206.097379* 0.1506 FIRE: 2 13:20:17 -1206.101957* 0.1274 FIRE: 3 13:20:17 -1206.107080* 0.0956 FIRE: 4 13:20:17 -1206.111390* 0.0582 FIRE: 5 13:20:17 -1206.114010* 0.0300 FIRE: 6 13:20:17 -1206.114908* 0.0366 FIRE: 7 13:20:17 -1206.114980* 0.0357 FIRE: 8 13:20:17 -1206.115118* 0.0340 FIRE: 9 13:20:17 -1206.115309* 0.0315 FIRE: 10 13:20:17 -1206.115536* 0.0282 FIRE: 11 13:20:17 -1206.115779* 0.0243 FIRE: 12 13:20:17 -1206.116020* 0.0200 FIRE: 13 13:20:17 -1206.116240* 0.0165 FIRE: 14 13:20:17 -1206.116442* 0.0140 FIRE: 15 13:20:17 -1206.116607* 0.0113 FIRE: 16 13:20:17 -1206.116721* 0.0111 FIRE: 17 13:20:18 -1206.116794* 0.0131 FIRE: 18 13:20:18 -1206.116848* 0.0135 FIRE: 19 13:20:18 -1206.116910* 0.0137 FIRE: 20 13:20:18 -1206.116987* 0.0130 FIRE: 21 13:20:18 -1206.117060* 0.0115 FIRE: 22 13:20:18 -1206.117092* 0.0111 FIRE: 23 13:20:18 -1206.117099* 0.0108 FIRE: 24 13:20:18 -1206.117112* 0.0101 FIRE: 25 13:20:18 -1206.117130* 0.0092 FIRE: 26 13:20:18 -1206.117152* 0.0079 FIRE: 27 13:20:18 -1206.117176* 0.0065 FIRE: 28 13:20:18 -1206.117199* 0.0048 FIRE: 29 13:20:18 -1206.117220* 0.0034 FIRE: 30 13:20:18 -1206.117240* 0.0031 FIRE: 31 13:20:18 -1206.117256* 0.0028 FIRE: 32 13:20:18 -1206.117267* 0.0025 FIRE: 33 13:20:18 -1206.117273* 0.0037 FIRE: 34 13:20:18 -1206.117273* 0.0042 FIRE: 35 13:20:18 -1206.117274* 0.0041 FIRE: 36 13:20:18 -1206.117275* 0.0040 FIRE: 37 13:20:18 -1206.117276* 0.0037 FIRE: 38 13:20:18 -1206.117277* 0.0034 FIRE: 39 13:20:18 -1206.117279* 0.0030 FIRE: 40 13:20:18 -1206.117280* 0.0026 FIRE: 41 13:20:18 -1206.117282* 0.0021 FIRE: 42 13:20:18 -1206.117283* 0.0015 FIRE: 43 13:20:18 -1206.117285* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532430 Iterations: 281 Function evaluations: 549 Current VFE: 1.5324297356905845 Energy of Supercell: -1212.500017588815 Unrelaxed Cell Volume: 4417.721059215609 Current Relaxed Cell Volume: 4415.838198383887 Current Relaxation Volume: 1.8828608317217004 Current Cell: [[ 1.47537034e+01 0.00000000e+00 0.00000000e+00] [-7.37685085e+00 1.27770829e+01 0.00000000e+00] [ 6.74056466e-05 3.86516569e-05 2.34250427e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:33 -1206.117588* 0.0017 FIRE: 1 13:20:33 -1206.117588* 0.0016 FIRE: 2 13:20:33 -1206.117589* 0.0014 FIRE: 3 13:20:33 -1206.117590* 0.0011 FIRE: 4 13:20:33 -1206.117590* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532427 Iterations: 234 Function evaluations: 450 Current VFE: 1.5324272098539495 Energy of Supercell: -1212.500017588815 Unrelaxed Cell Volume: 4417.721059215609 Current Relaxed Cell Volume: 4415.833444433936 Current Relaxation Volume: 1.8876147816727098 Current Cell: [[ 1.47537008e+01 0.00000000e+00 0.00000000e+00] [-7.37685002e+00 1.27770795e+01 0.00000000e+00] [ 9.40498159e-06 4.97325907e-05 2.34250278e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:45 -1206.117590* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532427 Iterations: 210 Function evaluations: 439 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:58 -1206.117590* 0.0008 FIRE: 1 13:20:58 -1206.117590* 0.0007 FIRE: 2 13:20:58 -1206.117591* 0.0007 FIRE: 3 13:20:58 -1206.117591* 0.0006 FIRE: 4 13:20:58 -1206.117591* 0.0005 FIRE: 5 13:20:58 -1206.117591* 0.0004 FIRE: 6 13:20:58 -1206.117592* 0.0003 FIRE: 7 13:20:58 -1206.117592* 0.0003 FIRE: 8 13:20:58 -1206.117592* 0.0002 FIRE: 9 13:20:58 -1206.117593* 0.0002 FIRE: 10 13:20:58 -1206.117593* 0.0002 FIRE: 11 13:20:58 -1206.117593* 0.0001 FIRE: 12 13:20:58 -1206.117593* 0.0001 FIRE: 13 13:20:58 -1206.117593* 0.0001 FIRE: 14 13:20:58 -1206.117593* 0.0001 FIRE: 15 13:20:58 -1206.117593* 0.0001 FIRE: 16 13:20:58 -1206.117593* 0.0001 FIRE: 17 13:20:58 -1206.117593* 0.0001 FIRE: 18 13:20:58 -1206.117593* 0.0001 FIRE: 19 13:20:58 -1206.117593* 0.0001 FIRE: 20 13:20:58 -1206.117593* 0.0001 Optimization terminated successfully. Current function value: 1.532425 Iterations: 385 Function evaluations: 734 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5324246230493372 Vacancy Formation Energy (unrelaxed): 1.555336718208082 Unrelaxed Cell Volume: 4417.721059215609 Relaxed Cell Volume: 4415.833444433936 Relaxation Volume: 1.8876147816727098 Relaxed Cell Vector: [14.75370523591181, -7.376852900276434, 12.777083954302597, 1.4490561624621816e-05, 8.155234051998169e-07, 23.424996032307533] Unrelaxed Cell Vector: [14.7550027819535, -7.37750139097675, 12.778207242081796, 0.0, 0.0, 23.43090522319668] Relaxed Cell: [[ 1.47537052e+01 0.00000000e+00 0.00000000e+00] [-7.37685290e+00 1.27770840e+01 0.00000000e+00] [ 1.44905616e-05 8.15523405e-07 2.34249960e+01]] Unrelaxed Cell: [[14.75500278 0. 0. ] [-7.37750139 12.77820724 0. ] [ 0. 0. 23.43090522]] Supercell Size: 6 Unrelaxed Cell: [[17.70600334 0. 0. ] [-8.85300167 15.33384869 0. ] [ 0. 0. 28.11708627]] Unrelaxed Cell Vector: [17.706003338344203, -8.853001669172102, 15.333848690498154, 0.0, 0.0, 28.117086267836015] Unrelaxed Cell Energy: -2095.2000303934615 Energy of Unrelaxed Cell With Vacancy: -2095.2000303934615 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:18 -2088.794694* 0.1629 FIRE: 1 13:21:18 -2088.797392* 0.1506 FIRE: 2 13:21:18 -2088.801973* 0.1274 FIRE: 3 13:21:18 -2088.807109* 0.0956 FIRE: 4 13:21:18 -2088.811454* 0.0583 FIRE: 5 13:21:18 -2088.814150* 0.0301 FIRE: 6 13:21:18 -2088.815174* 0.0369 FIRE: 7 13:21:18 -2088.815173* 0.0402 FIRE: 8 13:21:18 -2088.815273* 0.0392 FIRE: 9 13:21:18 -2088.815464* 0.0372 FIRE: 10 13:21:18 -2088.815727* 0.0343 FIRE: 11 13:21:18 -2088.816038* 0.0306 FIRE: 12 13:21:18 -2088.816368* 0.0266 FIRE: 13 13:21:18 -2088.816687* 0.0236 FIRE: 14 13:21:18 -2088.816969* 0.0202 FIRE: 15 13:21:18 -2088.817210* 0.0160 FIRE: 16 13:21:18 -2088.817376* 0.0109 FIRE: 17 13:21:18 -2088.817441* 0.0118 FIRE: 18 13:21:18 -2088.817444* 0.0117 FIRE: 19 13:21:18 -2088.817450* 0.0115 FIRE: 20 13:21:18 -2088.817459* 0.0111 FIRE: 21 13:21:18 -2088.817470* 0.0107 FIRE: 22 13:21:18 -2088.817483* 0.0102 FIRE: 23 13:21:18 -2088.817498* 0.0096 FIRE: 24 13:21:18 -2088.817514* 0.0089 FIRE: 25 13:21:18 -2088.817533* 0.0080 FIRE: 26 13:21:18 -2088.817554* 0.0070 FIRE: 27 13:21:18 -2088.817576* 0.0058 FIRE: 28 13:21:18 -2088.817600* 0.0046 FIRE: 29 13:21:18 -2088.817624* 0.0043 FIRE: 30 13:21:18 -2088.817648* 0.0039 FIRE: 31 13:21:18 -2088.817672* 0.0039 FIRE: 32 13:21:18 -2088.817698* 0.0041 FIRE: 33 13:21:18 -2088.817726* 0.0039 FIRE: 34 13:21:18 -2088.817757* 0.0030 FIRE: 35 13:21:19 -2088.817787* 0.0021 FIRE: 36 13:21:19 -2088.817811* 0.0016 FIRE: 37 13:21:19 -2088.817824* 0.0022 FIRE: 38 13:21:19 -2088.817828* 0.0034 FIRE: 39 13:21:19 -2088.817829* 0.0032 FIRE: 40 13:21:19 -2088.817831* 0.0030 FIRE: 41 13:21:19 -2088.817834* 0.0026 FIRE: 42 13:21:19 -2088.817837* 0.0021 FIRE: 43 13:21:19 -2088.817840* 0.0016 FIRE: 44 13:21:19 -2088.817842* 0.0011 FIRE: 45 13:21:19 -2088.817844* 0.0014 FIRE: 46 13:21:19 -2088.817846* 0.0016 FIRE: 47 13:21:19 -2088.817848* 0.0017 FIRE: 48 13:21:19 -2088.817850* 0.0016 FIRE: 49 13:21:19 -2088.817852* 0.0012 FIRE: 50 13:21:19 -2088.817854* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532000 Iterations: 317 Function evaluations: 594 Current VFE: 1.5319998747108912 Energy of Supercell: -2095.2000303934615 Unrelaxed Cell Volume: 7633.821990324565 Current Relaxed Cell Volume: 7631.934586891132 Current Relaxation Volume: 1.8874034334330645 Current Cell: [[ 1.77050993e+01 0.00000000e+00 0.00000000e+00] [-8.85254939e+00 1.53330659e+01 0.00000000e+00] [-6.67993090e-06 6.01145246e-05 2.81130050e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:38 -2088.818030* 0.0010 FIRE: 1 13:21:38 -2088.818031* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532000 Iterations: 209 Function evaluations: 420 Current VFE: 1.5319995040713366 Energy of Supercell: -2095.2000303934615 Unrelaxed Cell Volume: 7633.821990324565 Current Relaxed Cell Volume: 7631.9341415699555 Current Relaxation Volume: 1.8878487546098768 Current Cell: [[ 1.77050983e+01 0.00000000e+00 0.00000000e+00] [-8.85254995e+00 1.53330658e+01 0.00000000e+00] [-1.08311265e-05 1.65947488e-06 2.81130052e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:51 -2088.818031* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532000 Iterations: 161 Function evaluations: 358 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:04 -2088.818031* 0.0009 FIRE: 1 13:22:04 -2088.818031* 0.0008 FIRE: 2 13:22:04 -2088.818032* 0.0007 FIRE: 3 13:22:04 -2088.818032* 0.0005 FIRE: 4 13:22:04 -2088.818033* 0.0004 FIRE: 5 13:22:04 -2088.818033* 0.0003 FIRE: 6 13:22:04 -2088.818033* 0.0004 FIRE: 7 13:22:04 -2088.818033* 0.0005 FIRE: 8 13:22:04 -2088.818034* 0.0005 FIRE: 9 13:22:04 -2088.818034* 0.0004 FIRE: 10 13:22:04 -2088.818034* 0.0002 FIRE: 11 13:22:04 -2088.818035* 0.0003 FIRE: 12 13:22:04 -2088.818035* 0.0004 FIRE: 13 13:22:04 -2088.818035* 0.0003 FIRE: 14 13:22:05 -2088.818035* 0.0003 FIRE: 15 13:22:05 -2088.818035* 0.0002 FIRE: 16 13:22:05 -2088.818035* 0.0001 FIRE: 17 13:22:05 -2088.818035* 0.0001 FIRE: 18 13:22:05 -2088.818035* 0.0001 FIRE: 19 13:22:05 -2088.818035* 0.0001 FIRE: 20 13:22:05 -2088.818035* 0.0001 Optimization terminated successfully. Current function value: 1.531995 Iterations: 206 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5319953111638824 Vacancy Formation Energy (unrelaxed): 1.5553367182037618 Unrelaxed Cell Volume: 7633.821990324565 Relaxed Cell Volume: 7631.9341415699555 Relaxation Volume: 1.8878487546098768 Relaxed Cell Vector: [17.705097690154354, -8.852549520328324, 15.333064659343071, -1.0769930715820924e-05, 1.7075589933265246e-06, 28.112990285848525] Unrelaxed Cell Vector: [17.706003338344203, -8.853001669172102, 15.333848690498154, 0.0, 0.0, 28.117086267836015] Relaxed Cell: [[ 1.77050977e+01 0.00000000e+00 0.00000000e+00] [-8.85254952e+00 1.53330647e+01 0.00000000e+00] [-1.07699307e-05 1.70755899e-06 2.81129903e+01]] Unrelaxed Cell: [[17.70600334 0. 0. ] [-8.85300167 15.33384869 0. ] [ 0. 0. 28.11708627]] Supercell Size: 7 Unrelaxed Cell: [[ 20.65700389 0. 0. ] [-10.32850195 17.88949014 0. ] [ 0. 0. 32.80326731]] Unrelaxed Cell Vector: [20.657003894734903, -10.328501947367451, 17.889490138914514, 0.0, 0.0, 32.803267312475356] Unrelaxed Cell Energy: -3327.1000482629393 Energy of Unrelaxed Cell With Vacancy: -3327.1000482629393 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:24 -3320.694711* 0.1629 FIRE: 1 13:22:24 -3320.697410* 0.1506 FIRE: 2 13:22:24 -3320.701991* 0.1274 FIRE: 3 13:22:24 -3320.707127* 0.0956 FIRE: 4 13:22:24 -3320.711475* 0.0583 FIRE: 5 13:22:24 -3320.714180* 0.0301 FIRE: 6 13:22:24 -3320.715224* 0.0369 FIRE: 7 13:22:24 -3320.715261* 0.0403 FIRE: 8 13:22:24 -3320.715363* 0.0393 FIRE: 9 13:22:24 -3320.715557* 0.0373 FIRE: 10 13:22:24 -3320.715826* 0.0344 FIRE: 11 13:22:25 -3320.716143* 0.0307 FIRE: 12 13:22:25 -3320.716481* 0.0262 FIRE: 13 13:22:25 -3320.716808* 0.0232 FIRE: 14 13:22:25 -3320.717098* 0.0198 FIRE: 15 13:22:25 -3320.717350* 0.0156 FIRE: 16 13:22:25 -3320.717526* 0.0105 FIRE: 17 13:22:25 -3320.717603* 0.0126 FIRE: 18 13:22:25 -3320.717597* 0.0146 FIRE: 19 13:22:25 -3320.717604* 0.0144 FIRE: 20 13:22:25 -3320.717617* 0.0140 FIRE: 21 13:22:25 -3320.717635* 0.0135 FIRE: 22 13:22:25 -3320.717658* 0.0128 FIRE: 23 13:22:25 -3320.717684* 0.0119 FIRE: 24 13:22:25 -3320.717713* 0.0109 FIRE: 25 13:22:25 -3320.717743* 0.0098 FIRE: 26 13:22:25 -3320.717775* 0.0085 FIRE: 27 13:22:25 -3320.717809* 0.0069 FIRE: 28 13:22:25 -3320.717841* 0.0051 FIRE: 29 13:22:25 -3320.717869* 0.0032 FIRE: 30 13:22:25 -3320.717892* 0.0035 FIRE: 31 13:22:25 -3320.717911* 0.0047 FIRE: 32 13:22:25 -3320.717928* 0.0056 FIRE: 33 13:22:25 -3320.717949* 0.0059 FIRE: 34 13:22:25 -3320.717977* 0.0054 FIRE: 35 13:22:25 -3320.718012* 0.0042 FIRE: 36 13:22:25 -3320.718044* 0.0035 FIRE: 37 13:22:25 -3320.718065* 0.0022 FIRE: 38 13:22:25 -3320.718067* 0.0034 FIRE: 39 13:22:25 -3320.718068* 0.0033 FIRE: 40 13:22:25 -3320.718070* 0.0030 FIRE: 41 13:22:25 -3320.718073* 0.0026 FIRE: 42 13:22:25 -3320.718077* 0.0021 FIRE: 43 13:22:25 -3320.718080* 0.0015 FIRE: 44 13:22:25 -3320.718083* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.531853 Iterations: 249 Function evaluations: 490 Current VFE: 1.53185325826189 Energy of Supercell: -3327.1000482629393 Unrelaxed Cell Volume: 12122.226586487623 Current Relaxed Cell Volume: 12120.3324381504 Current Relaxation Volume: 1.89414833722185 Current Cell: [[ 2.06563342e+01 0.00000000e+00 0.00000000e+00] [-1.03281670e+01 1.78889098e+01 0.00000000e+00] [ 5.87863780e-05 3.87576714e-05 3.28002691e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:46 -3320.718195* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.531853 Iterations: 245 Function evaluations: 484 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:07 -3320.718195* 0.0008 FIRE: 1 13:23:07 -3320.718196* 0.0008 FIRE: 2 13:23:07 -3320.718197* 0.0008 FIRE: 3 13:23:07 -3320.718199* 0.0007 FIRE: 4 13:23:07 -3320.718201* 0.0007 FIRE: 5 13:23:07 -3320.718203* 0.0007 FIRE: 6 13:23:07 -3320.718205* 0.0006 FIRE: 7 13:23:07 -3320.718208* 0.0005 FIRE: 8 13:23:07 -3320.718210* 0.0004 FIRE: 9 13:23:07 -3320.718213* 0.0003 FIRE: 10 13:23:07 -3320.718215* 0.0003 FIRE: 11 13:23:07 -3320.718217* 0.0003 FIRE: 12 13:23:07 -3320.718218* 0.0004 FIRE: 13 13:23:07 -3320.718219* 0.0004 FIRE: 14 13:23:08 -3320.718220* 0.0003 FIRE: 15 13:23:08 -3320.718220* 0.0003 FIRE: 16 13:23:08 -3320.718220* 0.0003 FIRE: 17 13:23:08 -3320.718220* 0.0003 FIRE: 18 13:23:08 -3320.718220* 0.0003 FIRE: 19 13:23:08 -3320.718220* 0.0003 FIRE: 20 13:23:08 -3320.718220* 0.0002 Optimization terminated successfully. Current function value: 1.531828 Iterations: 309 Function evaluations: 606 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5318279158163932 Vacancy Formation Energy (unrelaxed): 1.555336718206945 Unrelaxed Cell Volume: 12122.226586487623 Relaxed Cell Volume: 12120.3324381504 Relaxation Volume: 1.89414833722185 Relaxed Cell Vector: [20.656336492985425, -10.328167258654016, 17.888911300800416, 3.812476488920535e-07, -9.447708755971621e-07, 32.80026444393857] Unrelaxed Cell Vector: [20.657003894734903, -10.328501947367451, 17.889490138914514, 0.0, 0.0, 32.803267312475356] Relaxed Cell: [[ 2.06563365e+01 0.00000000e+00 0.00000000e+00] [-1.03281673e+01 1.78889113e+01 0.00000000e+00] [ 3.81247649e-07 -9.44770876e-07 3.28002644e+01]] Unrelaxed Cell: [[ 20.65700389 0. 0. ] [-10.32850195 17.88949014 0. ] [ 0. 0. 32.80326731]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.555336718208082, 1.5553367182037618, 1.555336718206945] Formation Energy By Size: [1.5324246230493372, 1.5319953111638824, 1.5318279158163932] Relaxation Volume By Size: [1.8876147816727098, 1.8878487546098768, 1.89414833722185] [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: [1.55533672 1.55533672] Fitting Results: (array([1.55533672e+00, 1.28174412e-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: [1.53242462 1.53199531] Fitting Results: (array([1.5314056 , 0.12737825]), 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: [1.88761478 1.88784875] Fitting Results: (array([ 1.88817015, -0.06942054]), 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: [1.55533672 1.55533672] Fitting Results: (array([ 1.55533672e+00, -1.85717000e-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: [1.53199531 1.53182792] Fitting Results: (array([1.53154321, 0.09765344]), 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: [1.88784875 1.89414834] Fitting Results: (array([ 1.90486259, -3.674988 ]), 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: [1.55533672 1.55533672 1.55533672] Fitting Results: (array([1.55533672e+00, 3.70833284e-10]), array([8.19123176e-24]), 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: [1.53242462 1.53199531 1.53182792] Fitting Results: (array([1.53146729, 0.11875021]), array([7.34539329e-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: [1.88761478 1.88784875 1.89414834] Fitting Results: (array([ 1.89565333, -1.11598695]), array([1.08074689e-05]), 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: [1.55533672 1.55533672 1.55533672] Fitting Results: (array([ 1.55533672e+00, -1.86921303e-08, 8.12656780e-08]), 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: [1.53242462 1.53199531 1.53182792] Fitting Results: (array([ 1.53168749, -0.06176897, 0.76955574]), 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: [1.88761478 1.88784875 1.89414834] Fitting Results: (array([ 1.92236273, -23.01264354, 93.34575082]), 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: [1.55533672 1.55533672 1.55533672] Fitting Results: (array([ 1.55533672e+00, -9.53672952e-09, 1.90507585e-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: [1.53242462 1.53199531 1.53182792] Fitting Results: (array([1.5316479 , 0.02492927, 1.80403597]), 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: [1.88761478 1.88784875 1.89414834] Fitting Results: (array([ 1.91756075, -12.49630041, 218.826373 ]), 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: [1.55533672 1.55533672 1.55533672] Fitting Results: (array([ 1.55533672e+00, -6.51498404e-09, 6.17353444e-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: [1.53242462 1.53199531 1.53182792] Fitting Results: (array([1.53162212, 0.05354408, 5.84610747]), 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: [1.88761478 1.88784875 1.89414834] Fitting Results: (array([ 1.91443394, -9.02537508, 709.12249981]), 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: [[1.5553367181978277, 1.5553367182123599], [1.5553367182043423], [1.5553367182275943], [1.5553367182234141], [1.5553367182206927]] Formation Energy Fits By Size: [[1.5314055970355107, 1.531543211918301], [1.5314672894533083], [1.5316874855857439], [1.5316478973485852], [1.5316221195345818]] Relaxation Volume Fits By Size: [[1.8881701460070848, 1.904862587963474], [1.8956533272034242], [1.9223627287242038], [1.917560745555433], [1.914433942296266]] [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" 1.5553367182123599 "source-unit" "eV" "source-std-uncert-value" 2.534244549679446e-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" 2.9510005563907002 "source-unit" "angstrom" } "host-b" { "source-value" 2.9510005563907002 "source-unit" "angstrom" } "host-c" { "source-value" 4.686181044639336 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.850000070355172 "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" 2.9510005563907002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9510005563907002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.686181044639336 "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" [ "Ti" ] } } { "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" 1.531543211918301 "source-unit" "eV" "source-std-uncert-value" 0.00014648252681179492 } "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" 2.9510005563907002 "source-unit" "angstrom" } "host-b" { "source-value" 2.9510005563907002 "source-unit" "angstrom" } "host-c" { "source-value" 4.686181044639336 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.850000070355172 "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" 2.9510005563907002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9510005563907002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.686181044639336 "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" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.904862587963474 "source-unit" "angstrom^3" "source-std-uncert-value" 0.017512521185263145 } "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" 2.9510005563907002 "source-unit" "angstrom" } "host-b" { "source-value" 2.9510005563907002 "source-unit" "angstrom" } "host-c" { "source-value" 4.686181044639336 "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" [ "Ti" ] } } ]