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 MEAM_LAMMPS_MooreBeelerDeo_2015_UZr__MO_453094726678_001 [3.139419010601705, 5.126649776511593] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.69709505 0. 0. ] [-7.84854753 13.59408308 0. ] [ 0. 0. 25.63324888]] Unrelaxed Cell Vector: [15.697095053008525, -7.848547526504262, 13.594083081524422, 0.0, 0.0, 25.633248882557965] Unrelaxed Cell Energy: -1542.6768835266305 Energy of Unrelaxed Cell With Vacancy: -1542.6768835266305 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:16 -1534.766446* 0.2583 FIRE: 1 15:49:16 -1534.777072* 0.2485 FIRE: 2 15:49:16 -1534.796489* 0.2292 FIRE: 3 15:49:16 -1534.821397* 0.2010 FIRE: 4 15:49:16 -1534.847681* 0.1648 FIRE: 5 15:49:16 -1534.871244* 0.1220 FIRE: 6 15:49:16 -1534.888855* 0.0744 FIRE: 7 15:49:16 -1534.898929* 0.0498 FIRE: 8 15:49:16 -1534.901989* 0.0510 FIRE: 9 15:49:16 -1534.902257* 0.0502 FIRE: 10 15:49:16 -1534.902774* 0.0486 FIRE: 11 15:49:16 -1534.903500* 0.0463 FIRE: 12 15:49:16 -1534.904385* 0.0433 FIRE: 13 15:49:16 -1534.905363* 0.0396 FIRE: 14 15:49:16 -1534.906367* 0.0353 FIRE: 15 15:49:16 -1534.907328* 0.0305 FIRE: 16 15:49:16 -1534.908269* 0.0247 FIRE: 17 15:49:16 -1534.909085* 0.0178 FIRE: 18 15:49:16 -1534.909664* 0.0098 FIRE: 19 15:49:16 -1534.909935* 0.0123 FIRE: 20 15:49:16 -1534.909936* 0.0166 FIRE: 21 15:49:16 -1534.909956* 0.0165 FIRE: 22 15:49:16 -1534.909994* 0.0162 FIRE: 23 15:49:16 -1534.910049* 0.0157 FIRE: 24 15:49:16 -1534.910118* 0.0152 FIRE: 25 15:49:16 -1534.910198* 0.0144 FIRE: 26 15:49:16 -1534.910286* 0.0136 FIRE: 27 15:49:16 -1534.910377* 0.0127 FIRE: 28 15:49:16 -1534.910477* 0.0115 FIRE: 29 15:49:16 -1534.910581* 0.0101 FIRE: 30 15:49:16 -1534.910682* 0.0084 FIRE: 31 15:49:17 -1534.910773* 0.0064 FIRE: 32 15:49:17 -1534.910845* 0.0057 FIRE: 33 15:49:17 -1534.910897* 0.0062 FIRE: 34 15:49:17 -1534.910935* 0.0071 FIRE: 35 15:49:17 -1534.910973* 0.0075 FIRE: 36 15:49:17 -1534.911023* 0.0071 FIRE: 37 15:49:17 -1534.911085* 0.0055 FIRE: 38 15:49:17 -1534.911148* 0.0051 FIRE: 39 15:49:17 -1534.911181* 0.0039 FIRE: 40 15:49:17 -1534.911182* 0.0038 FIRE: 41 15:49:17 -1534.911185* 0.0036 FIRE: 42 15:49:17 -1534.911189* 0.0033 FIRE: 43 15:49:17 -1534.911194* 0.0029 FIRE: 44 15:49:17 -1534.911199* 0.0025 FIRE: 45 15:49:17 -1534.911203* 0.0020 FIRE: 46 15:49:17 -1534.911207* 0.0015 FIRE: 47 15:49:17 -1534.911210* 0.0010 FIRE: 48 15:49:17 -1534.911212* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.577386 Iterations: 217 Function evaluations: 439 Current VFE: 1.5773856650387188 Energy of Supercell: -1542.6768835266305 Unrelaxed Cell Volume: 5469.817825529934 Current Relaxed Cell Volume: 5461.705170482726 Current Relaxation Volume: 8.112655047208136 Current Cell: [[ 1.56737299e+01 0.00000000e+00 0.00000000e+00] [-7.83686479e+00 1.35738480e+01 0.00000000e+00] [ 1.44419002e-04 -1.01911325e-05 2.56715984e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:19 -1534.928790* 0.0053 FIRE: 1 15:49:19 -1534.928795* 0.0050 FIRE: 2 15:49:19 -1534.928803* 0.0044 FIRE: 3 15:49:19 -1534.928813* 0.0035 FIRE: 4 15:49:19 -1534.928822* 0.0025 FIRE: 5 15:49:19 -1534.928828* 0.0014 FIRE: 6 15:49:19 -1534.928830* 0.0016 FIRE: 7 15:49:19 -1534.928831* 0.0022 FIRE: 8 15:49:19 -1534.928831* 0.0021 FIRE: 9 15:49:19 -1534.928831* 0.0020 FIRE: 10 15:49:19 -1534.928832* 0.0019 FIRE: 11 15:49:19 -1534.928832* 0.0017 FIRE: 12 15:49:19 -1534.928833* 0.0015 FIRE: 13 15:49:19 -1534.928833* 0.0013 FIRE: 14 15:49:19 -1534.928834* 0.0010 FIRE: 15 15:49:19 -1534.928834* 0.0007 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.577342 Iterations: 278 Function evaluations: 537 Current VFE: 1.577341629620605 Energy of Supercell: -1542.6768835266305 Unrelaxed Cell Volume: 5469.817825529934 Current Relaxed Cell Volume: 5461.698725597831 Current Relaxation Volume: 8.119099932103381 Current Cell: [[ 1.56736808e+01 0.00000000e+00 0.00000000e+00] [-7.83684044e+00 1.35738050e+01 0.00000000e+00] [ 5.07845098e-07 -1.70884135e-05 2.56717299e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:22 -1534.928834* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.577342 Iterations: 207 Function evaluations: 419 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:25 -1534.928834* 0.0007 FIRE: 1 15:49:25 -1534.928834* 0.0007 FIRE: 2 15:49:25 -1534.928835* 0.0006 FIRE: 3 15:49:25 -1534.928835* 0.0005 FIRE: 4 15:49:25 -1534.928835* 0.0004 FIRE: 5 15:49:25 -1534.928835* 0.0003 FIRE: 6 15:49:25 -1534.928836* 0.0002 FIRE: 7 15:49:25 -1534.928836* 0.0002 FIRE: 8 15:49:25 -1534.928836* 0.0002 FIRE: 9 15:49:25 -1534.928836* 0.0002 FIRE: 10 15:49:25 -1534.928836* 0.0002 FIRE: 11 15:49:25 -1534.928836* 0.0002 FIRE: 12 15:49:25 -1534.928836* 0.0002 FIRE: 13 15:49:25 -1534.928836* 0.0002 FIRE: 14 15:49:25 -1534.928836* 0.0002 FIRE: 15 15:49:25 -1534.928836* 0.0001 FIRE: 16 15:49:25 -1534.928836* 0.0001 FIRE: 17 15:49:25 -1534.928836* 0.0001 FIRE: 18 15:49:25 -1534.928836* 0.0001 FIRE: 19 15:49:25 -1534.928836* 0.0001 FIRE: 20 15:49:25 -1534.928836* 0.0001 Optimization terminated successfully. Current function value: 1.577340 Iterations: 214 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5773397326672693 Vacancy Formation Energy (unrelaxed): 1.7397297378049643 Unrelaxed Cell Volume: 5469.817825529934 Relaxed Cell Volume: 5461.698725597831 Relaxation Volume: 8.119099932103381 Relaxed Cell Vector: [15.673680484308646, -7.836840168154662, 13.573805313044419, 5.185859806841799e-07, -1.70801919153671e-05, 25.67173897807401] Unrelaxed Cell Vector: [15.697095053008525, -7.848547526504262, 13.594083081524422, 0.0, 0.0, 25.633248882557965] Relaxed Cell: [[ 1.56736805e+01 0.00000000e+00 0.00000000e+00] [-7.83684017e+00 1.35738053e+01 0.00000000e+00] [ 5.18585981e-07 -1.70801919e-05 2.56717390e+01]] Unrelaxed Cell: [[15.69709505 0. 0. ] [-7.84854753 13.59408308 0. ] [ 0. 0. 25.63324888]] Supercell Size: 6 Unrelaxed Cell: [[18.83651406 0. 0. ] [-9.41825703 16.3128997 0. ] [ 0. 0. 30.75989866]] Unrelaxed Cell Vector: [18.83651406361023, -9.418257031805116, 16.312899697829305, 0.0, 0.0, 30.75989865906956] Unrelaxed Cell Energy: -2665.7456547341603 Energy of Unrelaxed Cell With Vacancy: -2665.7456547341603 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:28 -2657.835217* 0.2583 FIRE: 1 15:49:28 -2657.845851* 0.2485 FIRE: 2 15:49:28 -2657.865345* 0.2292 FIRE: 3 15:49:28 -2657.890496* 0.2010 FIRE: 4 15:49:28 -2657.917287* 0.1648 FIRE: 5 15:49:28 -2657.941673* 0.1220 FIRE: 6 15:49:28 -2657.960406* 0.0745 FIRE: 7 15:49:28 -2657.971785* 0.0487 FIRE: 8 15:49:28 -2657.976260* 0.0522 FIRE: 9 15:49:28 -2657.976536* 0.0516 FIRE: 10 15:49:28 -2657.977071* 0.0502 FIRE: 11 15:49:28 -2657.977827* 0.0483 FIRE: 12 15:49:28 -2657.978754* 0.0457 FIRE: 13 15:49:28 -2657.979790* 0.0425 FIRE: 14 15:49:28 -2657.980869* 0.0388 FIRE: 15 15:49:28 -2657.981926* 0.0347 FIRE: 16 15:49:28 -2657.982997* 0.0296 FIRE: 17 15:49:28 -2657.983986* 0.0236 FIRE: 18 15:49:28 -2657.984788* 0.0166 FIRE: 19 15:49:28 -2657.985321* 0.0117 FIRE: 20 15:49:28 -2657.985587* 0.0163 FIRE: 21 15:49:28 -2657.985680* 0.0196 FIRE: 22 15:49:28 -2657.985711* 0.0193 FIRE: 23 15:49:28 -2657.985771* 0.0189 FIRE: 24 15:49:28 -2657.985857* 0.0182 FIRE: 25 15:49:28 -2657.985964* 0.0173 FIRE: 26 15:49:28 -2657.986085* 0.0162 FIRE: 27 15:49:28 -2657.986214* 0.0149 FIRE: 28 15:49:28 -2657.986344* 0.0134 FIRE: 29 15:49:28 -2657.986480* 0.0116 FIRE: 30 15:49:28 -2657.986613* 0.0095 FIRE: 31 15:49:28 -2657.986729* 0.0069 FIRE: 32 15:49:28 -2657.986816* 0.0040 FIRE: 33 15:49:28 -2657.986867* 0.0055 FIRE: 34 15:49:28 -2657.986889* 0.0074 FIRE: 35 15:49:28 -2657.986892* 0.0073 FIRE: 36 15:49:28 -2657.986899* 0.0071 FIRE: 37 15:49:28 -2657.986909* 0.0068 FIRE: 38 15:49:28 -2657.986921* 0.0065 FIRE: 39 15:49:28 -2657.986935* 0.0061 FIRE: 40 15:49:28 -2657.986951* 0.0056 FIRE: 41 15:49:28 -2657.986968* 0.0050 FIRE: 42 15:49:28 -2657.986988* 0.0044 FIRE: 43 15:49:28 -2657.987009* 0.0036 FIRE: 44 15:49:28 -2657.987031* 0.0030 FIRE: 45 15:49:28 -2657.987054* 0.0024 FIRE: 46 15:49:28 -2657.987075* 0.0025 FIRE: 47 15:49:28 -2657.987096* 0.0025 FIRE: 48 15:49:28 -2657.987117* 0.0025 FIRE: 49 15:49:28 -2657.987139* 0.0025 FIRE: 50 15:49:28 -2657.987165* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.560222 Iterations: 198 Function evaluations: 431 Current VFE: 1.5602218870594697 Energy of Supercell: -2665.7456547341603 Unrelaxed Cell Volume: 9451.845202515735 Current Relaxed Cell Volume: 9443.701742788435 Current Relaxation Volume: 8.143459727300069 Current Cell: [[ 1.88120542e+01 0.00000000e+00 0.00000000e+00] [-9.40602713e+00 1.62917168e+01 0.00000000e+00] [ 8.64427189e-05 4.62882140e-05 3.08133693e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:32 -2658.014725* 0.0067 FIRE: 1 15:49:32 -2658.014732* 0.0063 FIRE: 2 15:49:32 -2658.014745* 0.0055 FIRE: 3 15:49:32 -2658.014760* 0.0043 FIRE: 4 15:49:32 -2658.014775* 0.0031 FIRE: 5 15:49:32 -2658.014788* 0.0024 FIRE: 6 15:49:32 -2658.014797* 0.0025 FIRE: 7 15:49:32 -2658.014804* 0.0023 FIRE: 8 15:49:32 -2658.014810* 0.0025 FIRE: 9 15:49:32 -2658.014817* 0.0024 FIRE: 10 15:49:32 -2658.014824* 0.0025 FIRE: 11 15:49:32 -2658.014830* 0.0022 FIRE: 12 15:49:32 -2658.014834* 0.0020 FIRE: 13 15:49:32 -2658.014836* 0.0021 FIRE: 14 15:49:32 -2658.014837* 0.0019 FIRE: 15 15:49:32 -2658.014838* 0.0017 FIRE: 16 15:49:32 -2658.014839* 0.0014 FIRE: 17 15:49:32 -2658.014840* 0.0010 FIRE: 18 15:49:32 -2658.014841* 0.0006 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.560106 Iterations: 189 Function evaluations: 404 Current VFE: 1.560106243624432 Energy of Supercell: -2665.7456547341603 Unrelaxed Cell Volume: 9451.845202515735 Current Relaxed Cell Volume: 9443.67975288618 Current Relaxation Volume: 8.165449629554132 Current Cell: [[ 1.88120126e+01 0.00000000e+00 0.00000000e+00] [-9.40600629e+00 1.62916812e+01 0.00000000e+00] [ 8.44058557e-05 4.76761766e-05 3.08134329e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:36 -2658.014841* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.560106 Iterations: 265 Function evaluations: 515 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:41 -2658.014841* 0.0006 FIRE: 1 15:49:41 -2658.014841* 0.0006 FIRE: 2 15:49:41 -2658.014841* 0.0006 FIRE: 3 15:49:41 -2658.014842* 0.0005 FIRE: 4 15:49:41 -2658.014842* 0.0004 FIRE: 5 15:49:41 -2658.014842* 0.0004 FIRE: 6 15:49:41 -2658.014843* 0.0003 FIRE: 7 15:49:41 -2658.014843* 0.0002 FIRE: 8 15:49:41 -2658.014843* 0.0002 FIRE: 9 15:49:41 -2658.014843* 0.0001 FIRE: 10 15:49:41 -2658.014843* 0.0001 FIRE: 11 15:49:41 -2658.014843* 0.0001 FIRE: 12 15:49:41 -2658.014843* 0.0001 FIRE: 13 15:49:41 -2658.014843* 0.0001 FIRE: 14 15:49:41 -2658.014843* 0.0001 FIRE: 15 15:49:41 -2658.014843* 0.0001 FIRE: 16 15:49:41 -2658.014843* 0.0001 FIRE: 17 15:49:41 -2658.014843* 0.0001 FIRE: 18 15:49:41 -2658.014843* 0.0000 FIRE: 19 15:49:41 -2658.014843* 0.0000 FIRE: 20 15:49:41 -2658.014843* 0.0000 Optimization terminated successfully. Current function value: 1.560104 Iterations: 408 Function evaluations: 781 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5601041198560779 Vacancy Formation Energy (unrelaxed): 1.739729737806556 Unrelaxed Cell Volume: 9451.845202515735 Relaxed Cell Volume: 9443.67975288618 Relaxation Volume: 8.165449629554132 Relaxed Cell Vector: [18.81201779192827, -9.406009013429586, 16.291685647007828, 6.953864326980154e-07, 1.19631227833095e-06, 30.8134205845925] Unrelaxed Cell Vector: [18.83651406361023, -9.418257031805116, 16.312899697829305, 0.0, 0.0, 30.75989865906956] Relaxed Cell: [[ 1.88120178e+01 0.00000000e+00 0.00000000e+00] [-9.40600901e+00 1.62916856e+01 0.00000000e+00] [ 6.95386433e-07 1.19631228e-06 3.08134206e+01]] Unrelaxed Cell: [[18.83651406 0. 0. ] [-9.41825703 16.3128997 0. ] [ 0. 0. 30.75989866]] Supercell Size: 7 Unrelaxed Cell: [[ 21.97593307 0. 0. ] [-10.98796654 19.03171631 0. ] [ 0. 0. 35.88654844]] Unrelaxed Cell Vector: [21.975933074211934, -10.987966537105967, 19.03171631413419, 0.0, 0.0, 35.886548435581155] Unrelaxed Cell Energy: -4233.105368397174 Energy of Unrelaxed Cell With Vacancy: -4233.105368397174 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:48 -4225.194931* 0.2583 FIRE: 1 15:49:48 -4225.205566* 0.2485 FIRE: 2 15:49:48 -4225.225072* 0.2292 FIRE: 3 15:49:48 -4225.250262* 0.2010 FIRE: 4 15:49:48 -4225.277146* 0.1648 FIRE: 5 15:49:48 -4225.301711* 0.1220 FIRE: 6 15:49:48 -4225.320741* 0.0746 FIRE: 7 15:49:48 -4225.332563* 0.0484 FIRE: 8 15:49:48 -4225.337679* 0.0521 FIRE: 9 15:49:48 -4225.336613* 0.0691 FIRE: 10 15:49:48 -4225.337094* 0.0676 FIRE: 11 15:49:48 -4225.338016* 0.0648 FIRE: 12 15:49:48 -4225.339304* 0.0606 FIRE: 13 15:49:48 -4225.340853* 0.0552 FIRE: 14 15:49:48 -4225.342539* 0.0486 FIRE: 15 15:49:48 -4225.344231* 0.0411 FIRE: 16 15:49:48 -4225.345801* 0.0327 FIRE: 17 15:49:48 -4225.347262* 0.0227 FIRE: 18 15:49:48 -4225.348416* 0.0139 FIRE: 19 15:49:48 -4225.349068* 0.0095 FIRE: 20 15:49:48 -4225.349143* 0.0139 FIRE: 21 15:49:48 -4225.349161* 0.0138 FIRE: 22 15:49:48 -4225.349195* 0.0135 FIRE: 23 15:49:48 -4225.349245* 0.0131 FIRE: 24 15:49:48 -4225.349308* 0.0126 FIRE: 25 15:49:48 -4225.349381* 0.0119 FIRE: 26 15:49:48 -4225.349462* 0.0111 FIRE: 27 15:49:48 -4225.349548* 0.0102 FIRE: 28 15:49:48 -4225.349643* 0.0091 FIRE: 29 15:49:48 -4225.349746* 0.0078 FIRE: 30 15:49:48 -4225.349849* 0.0062 FIRE: 31 15:49:48 -4225.349947* 0.0045 FIRE: 32 15:49:48 -4225.350034* 0.0043 FIRE: 33 15:49:48 -4225.350106* 0.0050 FIRE: 34 15:49:48 -4225.350169* 0.0059 FIRE: 35 15:49:48 -4225.350232* 0.0065 FIRE: 36 15:49:48 -4225.350304* 0.0063 FIRE: 37 15:49:48 -4225.350388* 0.0051 FIRE: 38 15:49:48 -4225.350473* 0.0045 FIRE: 39 15:49:48 -4225.350534* 0.0030 FIRE: 40 15:49:48 -4225.350545* 0.0028 FIRE: 41 15:49:48 -4225.350548* 0.0027 FIRE: 42 15:49:48 -4225.350553* 0.0025 FIRE: 43 15:49:48 -4225.350560* 0.0023 FIRE: 44 15:49:48 -4225.350569* 0.0021 FIRE: 45 15:49:48 -4225.350577* 0.0019 FIRE: 46 15:49:48 -4225.350585* 0.0017 FIRE: 47 15:49:48 -4225.350592* 0.0015 FIRE: 48 15:49:48 -4225.350599* 0.0012 FIRE: 49 15:49:48 -4225.350605* 0.0012 FIRE: 50 15:49:48 -4225.350611* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.541605 Iterations: 216 Function evaluations: 450 Current VFE: 1.5416049074783587 Energy of Supercell: -4233.105368397174 Unrelaxed Cell Volume: 15009.180113254155 Current Relaxed Cell Volume: 15001.0245986362 Current Relaxation Volume: 8.155514617954395 Current Cell: [[ 2.19495989e+01 0.00000000e+00 0.00000000e+00] [-1.09747991e+01 1.90089095e+01 0.00000000e+00] [ 6.92484003e-05 5.51960626e-05 3.59531653e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:55 -4225.393056* 0.0059 FIRE: 1 15:49:55 -4225.393062* 0.0054 FIRE: 2 15:49:55 -4225.393073* 0.0045 FIRE: 3 15:49:55 -4225.393085* 0.0032 FIRE: 4 15:49:55 -4225.393096* 0.0018 FIRE: 5 15:49:55 -4225.393104* 0.0017 FIRE: 6 15:49:55 -4225.393107* 0.0015 FIRE: 7 15:49:55 -4225.393108* 0.0023 FIRE: 8 15:49:55 -4225.393108* 0.0023 FIRE: 9 15:49:55 -4225.393109* 0.0022 FIRE: 10 15:49:55 -4225.393109* 0.0020 FIRE: 11 15:49:55 -4225.393110* 0.0018 FIRE: 12 15:49:55 -4225.393111* 0.0016 FIRE: 13 15:49:55 -4225.393112* 0.0013 FIRE: 14 15:49:55 -4225.393113* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.541548 Iterations: 179 Function evaluations: 384 Current VFE: 1.5415480238025339 Energy of Supercell: -4233.105368397174 Unrelaxed Cell Volume: 15009.180113254155 Current Relaxed Cell Volume: 15001.02316441269 Current Relaxation Volume: 8.156948841464327 Current Cell: [[ 2.19495737e+01 0.00000000e+00 0.00000000e+00] [-1.09747870e+01 1.90088881e+01 0.00000000e+00] [ 7.05490536e-05 5.56444750e-05 3.59532436e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:00 -4225.393113* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.541548 Iterations: 255 Function evaluations: 504 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:06 -4225.393113* 0.0010 FIRE: 1 15:50:06 -4225.393113* 0.0009 FIRE: 2 15:50:06 -4225.393114* 0.0007 FIRE: 3 15:50:06 -4225.393114* 0.0006 FIRE: 4 15:50:06 -4225.393115* 0.0005 FIRE: 5 15:50:06 -4225.393116* 0.0004 FIRE: 6 15:50:06 -4225.393116* 0.0004 FIRE: 7 15:50:06 -4225.393117* 0.0005 FIRE: 8 15:50:06 -4225.393117* 0.0005 FIRE: 9 15:50:06 -4225.393118* 0.0005 FIRE: 10 15:50:06 -4225.393119* 0.0003 FIRE: 11 15:50:06 -4225.393119* 0.0002 FIRE: 12 15:50:06 -4225.393120* 0.0003 FIRE: 13 15:50:06 -4225.393120* 0.0004 FIRE: 14 15:50:06 -4225.393120* 0.0004 FIRE: 15 15:50:06 -4225.393120* 0.0003 FIRE: 16 15:50:06 -4225.393120* 0.0003 FIRE: 17 15:50:06 -4225.393120* 0.0002 FIRE: 18 15:50:06 -4225.393120* 0.0001 FIRE: 19 15:50:06 -4225.393120* 0.0001 FIRE: 20 15:50:06 -4225.393120* 0.0001 Optimization terminated successfully. Current function value: 1.541541 Iterations: 312 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5415408436529106 Vacancy Formation Energy (unrelaxed): 1.739729737806556 Unrelaxed Cell Volume: 15009.180113254155 Relaxed Cell Volume: 15001.02316441269 Relaxation Volume: 8.156948841464327 Relaxed Cell Vector: [21.949574787258943, -10.974786565623486, 19.00888999327, 3.210940258799334e-07, 8.57899171328849e-07, 35.95324372845201] Unrelaxed Cell Vector: [21.975933074211934, -10.987966537105967, 19.03171631413419, 0.0, 0.0, 35.886548435581155] Relaxed Cell: [[ 2.19495748e+01 0.00000000e+00 0.00000000e+00] [-1.09747866e+01 1.90088900e+01 0.00000000e+00] [ 3.21094026e-07 8.57899171e-07 3.59532437e+01]] Unrelaxed Cell: [[ 21.97593307 0. 0. ] [-10.98796654 19.03171631 0. ] [ 0. 0. 35.88654844]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7397297378049643, 1.739729737806556, 1.739729737806556] Formation Energy By Size: [1.5773397326672693, 1.5601041198560779, 1.5415408436529106] Relaxation Volume By Size: [8.119099932103381, 8.165449629554132, 8.156948841464327] [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: [1.73972974 1.73972974] Fitting Results: (array([ 1.73972974e+00, -4.72373531e-10]), 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: [1.57733973 1.56010412] Fitting Results: (array([1.53642883, 5.11386314]), 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: [8.11909993 8.16544963] Fitting Results: (array([ 8.2291168 , -13.75210803]), 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: [1.73972974 1.73972974] Fitting Results: (array([ 1.73972974e+00, -1.83188547e-13]), 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: [1.56010412 1.54154084] Fitting Results: (array([ 1.50996866, 10.8292599 ]), 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: [8.16544963 8.15694884] Fitting Results: (array([8.14249081, 4.95910542]), 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: [1.73972974 1.73972974 1.73972974] Fitting Results: (array([ 1.73972974e+00, -3.35127872e-10]), array([1.8535494e-25]), 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: [1.57733973 1.56010412 1.54154084] Fitting Results: (array([1.5245668 , 6.77283702]), array([2.7156232e-05]), 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: [8.11909993 8.16544963 8.15694884] Fitting Results: (array([ 8.19028258, -8.32091651]), array([0.00029106]), 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: [1.73972974 1.73972974 1.73972974] Fitting Results: (array([ 1.73972974e+00, 2.53246764e-09, -1.22245995e-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: [1.57733973 1.56010412 1.54154084] Fitting Results: (array([ 1.48222816, 41.4825135 , -147.9678323 ]), 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: [8.11909993 8.16544963 8.15694884] Fitting Results: (array([ 8.05167324, 105.31251837, -484.4209092 ]), 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: [1.73972974 1.73972974 1.73972974] Fitting Results: (array([ 1.73972974e+00, 1.15524284e-09, -2.86575954e-08]), 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: [1.57733973 1.56010412 1.54154084] Fitting Results: (array([ 1.48984006, 24.81244031, -346.87453665]), 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: [8.11909993 8.16544963 8.15694884] Fitting Results: (array([ 8.07659329, 50.73760242, -1135.60681271]), 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: [1.73972974 1.73972974 1.73972974] Fitting Results: (array([ 1.73972974e+00, 7.00688988e-10, -9.28669859e-08]), 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: [1.57733973 1.56010412 1.54154084] Fitting Results: (array([ 1.49479654, 19.3104727 , -1124.07172487]), 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: [8.11909993 8.16544963 8.15694884] Fitting Results: (array([ 8.09281994, 32.72511884, -3680.01503101]), 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: [[1.7397297378087428, 1.7397297378065564], [1.7397297378077625], [1.739729737804264], [1.7397297378048926], [1.739729737805303]] Formation Energy Fits By Size: [[1.536428827533013, 1.5099686573546103], [1.5245667974928143], [1.4822281563611244], [1.4898400619272163], [1.494796541426628]] Relaxation Volume Fits By Size: [[8.229116796382089, 8.142490808177731], [8.190282576215937], [8.05167323989897], [8.076593292844024], [8.092819943381658]] [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" 1.7397297378065564 "source-unit" "eV" "source-std-uncert-value" 7.180149623309628e-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" 3.139419010601705 "source-unit" "angstrom" } "host-b" { "source-value" 3.139419010601705 "source-unit" "angstrom" } "host-c" { "source-value" 5.126649776511593 "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" 6.170707534106533 "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" 3.139419010601705 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.139419010601705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.126649776511593 "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" 1.5099686573546103 "source-unit" "eV" "source-std-uncert-value" 0.027740501922714756 } "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" 3.139419010601705 "source-unit" "angstrom" } "host-b" { "source-value" 3.139419010601705 "source-unit" "angstrom" } "host-c" { "source-value" 5.126649776511593 "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" 6.170707534106533 "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" 3.139419010601705 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.139419010601705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.126649776511593 "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" 8.142490808177731 "source-unit" "angstrom^3" "source-std-uncert-value" 0.09084612712778192 } "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" 3.139419010601705 "source-unit" "angstrom" } "host-b" { "source-value" 3.139419010601705 "source-unit" "angstrom" } "host-c" { "source-value" 5.126649776511593 "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" ] } } ]