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_ZhouJohnsonWadley_2004_Zr__MO_103270551167_005 [3.2017461186035736, 5.206735513182358] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.00873059 0. 0. ] [-8.0043653 13.86396738 0. ] [ 0. 0. 26.03367757]] Unrelaxed Cell Vector: [16.00873059301787, -8.004365296508935, 13.863967375894594, 0.0, 0.0, 26.03367756591179] Unrelaxed Cell Energy: -1590.0355091524627 Energy of Unrelaxed Cell With Vacancy: -1590.0355091524627 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:03 -1581.770021* 0.2567 FIRE: 1 15:49:03 -1581.750368* 0.2418 FIRE: 2 15:49:03 -1581.763541* 0.2121 FIRE: 3 15:49:03 -1581.780252* 0.1697 FIRE: 4 15:49:03 -1581.795546* 0.1181 FIRE: 5 15:49:03 -1581.806934* 0.0663 FIRE: 6 15:49:03 -1581.812913* 0.0429 FIRE: 7 15:49:03 -1581.815453* 0.0443 FIRE: 8 15:49:03 -1581.815657* 0.0431 FIRE: 9 15:49:03 -1581.816048* 0.0408 FIRE: 10 15:49:03 -1581.816595* 0.0375 FIRE: 11 15:49:03 -1581.817642* 0.0348 FIRE: 12 15:49:03 -1581.818751* 0.0319 FIRE: 13 15:49:03 -1581.819482* 0.0285 FIRE: 14 15:49:03 -1581.820941* 0.0247 FIRE: 15 15:49:03 -1581.821979* 0.0201 FIRE: 16 15:49:03 -1581.822522* 0.0147 FIRE: 17 15:49:03 -1581.823274* 0.0103 FIRE: 18 15:49:03 -1581.823437* 0.0177 FIRE: 19 15:49:03 -1581.823844* 0.0239 FIRE: 20 15:49:03 -1581.823863* 0.0236 FIRE: 21 15:49:03 -1581.823900* 0.0230 FIRE: 22 15:49:03 -1581.823953* 0.0221 FIRE: 23 15:49:03 -1581.824406* 0.0210 FIRE: 24 15:49:03 -1581.824482* 0.0195 FIRE: 25 15:49:03 -1581.824563* 0.0179 FIRE: 26 15:49:03 -1581.824261* 0.0160 FIRE: 27 15:49:03 -1581.824351* 0.0137 FIRE: 28 15:49:03 -1581.824443* 0.0110 FIRE: 29 15:49:03 -1581.824529* 0.0078 FIRE: 30 15:49:03 -1581.824601* 0.0043 FIRE: 31 15:49:03 -1581.824654* 0.0046 FIRE: 32 15:49:03 -1581.824304* 0.0057 FIRE: 33 15:49:03 -1581.823947* 0.0073 FIRE: 34 15:49:03 -1581.823599* 0.0088 FIRE: 35 15:49:03 -1581.823269* 0.0091 FIRE: 36 15:49:03 -1581.823729* 0.0081 FIRE: 37 15:49:03 -1581.823799* 0.0059 FIRE: 38 15:49:03 -1581.823449* 0.0035 FIRE: 39 15:49:03 -1581.823045* 0.0037 FIRE: 40 15:49:03 -1581.823048* 0.0035 FIRE: 41 15:49:03 -1581.823054* 0.0033 FIRE: 42 15:49:03 -1581.823062* 0.0029 FIRE: 43 15:49:03 -1581.822683* 0.0025 FIRE: 44 15:49:03 -1581.822690* 0.0021 FIRE: 45 15:49:03 -1581.822696* 0.0016 FIRE: 46 15:49:03 -1581.823086* 0.0013 FIRE: 47 15:49:03 -1581.823088* 0.0017 FIRE: 48 15:49:03 -1581.823089* 0.0020 FIRE: 49 15:49:03 -1581.823089* 0.0019 FIRE: 50 15:49:03 -1581.822702* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.843144 Iterations: 466 Function evaluations: 871 Current VFE: 1.8431436052546815 Energy of Supercell: -1590.0355091524627 Unrelaxed Cell Volume: 5778.032036604535 Current Relaxed Cell Volume: 5773.050238628615 Current Relaxation Volume: 4.981797975920017 Current Cell: [[ 1.60043859e+01 0.00000000e+00 0.00000000e+00] [-8.00222684e+00 1.38602183e+01 0.00000000e+00] [ 1.90100957e-04 1.08551339e-04 2.60253305e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:08 -1581.832224* 0.0014 FIRE: 1 15:49:08 -1581.832257* 0.0012 FIRE: 2 15:49:08 -1581.832259* 0.0010 FIRE: 3 15:49:08 -1581.832261* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842897 Iterations: 553 Function evaluations: 1044 Current VFE: 1.8428968114560575 Energy of Supercell: -1590.0355091524627 Unrelaxed Cell Volume: 5778.032036604535 Current Relaxed Cell Volume: 5772.97294658036 Current Relaxation Volume: 5.0590900241750205 Current Cell: [[ 1.60045935e+01 0.00000000e+00 0.00000000e+00] [-8.00234043e+00 1.38604445e+01 0.00000000e+00] [ 2.00783314e-04 1.09488777e-04 2.60242196e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:13 -1581.832470* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842880 Iterations: 504 Function evaluations: 937 Current VFE: 1.8428803697979674 Energy of Supercell: -1590.0355091524627 Unrelaxed Cell Volume: 5778.032036604535 Current Relaxed Cell Volume: 5772.981638594745 Current Relaxation Volume: 5.050398009790115 Current Cell: [[ 1.60046245e+01 0.00000000e+00 0.00000000e+00] [-8.00230769e+00 1.38604372e+01 0.00000000e+00] [ 2.00713885e-04 1.04053225e-04 2.60242221e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:17 -1581.832487* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.842875 Iterations: 543 Function evaluations: 1004 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:22 -1581.832492* 0.0007 FIRE: 1 15:49:22 -1581.832493* 0.0007 FIRE: 2 15:49:22 -1581.832494* 0.0006 FIRE: 3 15:49:22 -1581.832495* 0.0005 FIRE: 4 15:49:22 -1581.832496* 0.0004 FIRE: 5 15:49:22 -1581.832497* 0.0003 FIRE: 6 15:49:22 -1581.832497* 0.0003 FIRE: 7 15:49:22 -1581.832498* 0.0003 FIRE: 8 15:49:22 -1581.832498* 0.0003 FIRE: 9 15:49:22 -1581.832499* 0.0003 FIRE: 10 15:49:22 -1581.832499* 0.0003 FIRE: 11 15:49:22 -1581.832499* 0.0003 FIRE: 12 15:49:22 -1581.832499* 0.0003 FIRE: 13 15:49:22 -1581.832499* 0.0003 FIRE: 14 15:49:22 -1581.832499* 0.0002 FIRE: 15 15:49:22 -1581.832499* 0.0002 FIRE: 16 15:49:22 -1581.832499* 0.0002 FIRE: 17 15:49:22 -1581.832499* 0.0001 FIRE: 18 15:49:22 -1581.832499* 0.0001 FIRE: 19 15:49:22 -1581.832500* 0.0001 FIRE: 20 15:49:22 -1581.832500* 0.0001 Optimization terminated successfully. Current function value: 1.842638 Iterations: 359 Function evaluations: 725 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.8426378421838763 Vacancy Formation Energy (unrelaxed): 1.9053463794787149 Unrelaxed Cell Volume: 5778.032036604535 Relaxed Cell Volume: 5772.981638594745 Relaxation Volume: 5.050398009790115 Relaxed Cell Vector: [16.004820625148064, -8.002393670919394, 13.860569972836569, 0.0002007257590937217, 0.0001045296550115883, 26.024104495446384] Unrelaxed Cell Vector: [16.00873059301787, -8.004365296508935, 13.863967375894594, 0.0, 0.0, 26.03367756591179] Relaxed Cell: [[ 1.60048206e+01 0.00000000e+00 0.00000000e+00] [-8.00239367e+00 1.38605700e+01 0.00000000e+00] [ 2.00725759e-04 1.04529655e-04 2.60241045e+01]] Unrelaxed Cell: [[16.00873059 0. 0. ] [-8.0043653 13.86396738 0. ] [ 0. 0. 26.03367757]] Supercell Size: 6 Unrelaxed Cell: [[19.21047671 0. 0. ] [-9.60523836 16.63676085 0. ] [ 0. 0. 31.24041308]] Unrelaxed Cell Vector: [19.210476711621443, -9.605238355810721, 16.636760851073515, 0.0, 0.0, 31.240413079094147] Unrelaxed Cell Energy: -2747.5813598141704 Energy of Unrelaxed Cell With Vacancy: -2747.5813598141704 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:26 -2739.315871* 0.2567 FIRE: 1 15:49:26 -2739.286946* 0.2418 FIRE: 2 15:49:26 -2739.295100* 0.2121 FIRE: 3 15:49:26 -2739.311049* 0.1697 FIRE: 4 15:49:26 -2739.325592* 0.1181 FIRE: 5 15:49:26 -2739.337418* 0.0665 FIRE: 6 15:49:26 -2739.343903* 0.0464 FIRE: 7 15:49:26 -2739.346299* 0.0439 FIRE: 8 15:49:26 -2739.346518* 0.0429 FIRE: 9 15:49:26 -2739.347713* 0.0415 FIRE: 10 15:49:26 -2739.348306* 0.0394 FIRE: 11 15:49:26 -2739.348641* 0.0366 FIRE: 12 15:49:26 -2739.349051* 0.0334 FIRE: 13 15:49:26 -2739.350255* 0.0301 FIRE: 14 15:49:26 -2739.350653* 0.0265 FIRE: 15 15:49:26 -2739.351427* 0.0222 FIRE: 16 15:49:26 -2739.351729* 0.0173 FIRE: 17 15:49:26 -2739.353036* 0.0123 FIRE: 18 15:49:26 -2739.352992* 0.0198 FIRE: 19 15:49:26 -2739.353571* 0.0254 FIRE: 20 15:49:26 -2739.353318* 0.0281 FIRE: 21 15:49:26 -2739.351553* 0.0270 FIRE: 22 15:49:26 -2739.351008* 0.0223 FIRE: 23 15:49:26 -2739.350063* 0.0133 FIRE: 24 15:49:26 -2739.350120* 0.0092 FIRE: 25 15:49:26 -2739.350145* 0.0089 FIRE: 26 15:49:26 -2739.350192* 0.0084 FIRE: 27 15:49:26 -2739.349870* 0.0077 FIRE: 28 15:49:26 -2739.349561* 0.0068 FIRE: 29 15:49:26 -2739.349645* 0.0063 FIRE: 30 15:49:26 -2739.349728* 0.0057 FIRE: 31 15:49:26 -2739.350579* 0.0050 FIRE: 32 15:49:26 -2739.351813* 0.0041 FIRE: 33 15:49:26 -2739.349947* 0.0038 FIRE: 34 15:49:26 -2739.349998* 0.0041 FIRE: 35 15:49:26 -2739.351192* 0.0040 FIRE: 36 15:49:26 -2739.351596* 0.0034 FIRE: 37 15:49:26 -2739.351984* 0.0029 FIRE: 38 15:49:26 -2739.351986* 0.0028 FIRE: 39 15:49:26 -2739.351989* 0.0027 FIRE: 40 15:49:26 -2739.351994* 0.0026 FIRE: 41 15:49:26 -2739.352001* 0.0024 FIRE: 42 15:49:26 -2739.351621* 0.0022 FIRE: 43 15:49:26 -2739.350855* 0.0019 FIRE: 44 15:49:26 -2739.350862* 0.0016 FIRE: 45 15:49:26 -2739.350869* 0.0013 FIRE: 46 15:49:26 -2739.350875* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Current VFE: 1.84951800541603 Energy of Supercell: -2747.5813598141704 Unrelaxed Cell Volume: 9984.439359252627 Current Relaxed Cell Volume: 9977.88769762904 Current Relaxation Volume: 6.551661623587279 Current Cell: [[ 1.92059352e+01 0.00000000e+00 0.00000000e+00] [-9.60281562e+00 1.66329259e+01 0.00000000e+00] [ 2.75238507e-04 -5.21160235e-05 3.12344959e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:35 -2739.371697* 0.0015 FIRE: 1 15:49:35 -2739.371698* 0.0014 FIRE: 2 15:49:35 -2739.371701* 0.0013 FIRE: 3 15:49:35 -2739.371736* 0.0011 FIRE: 4 15:49:35 -2739.371772* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.848931 Iterations: 371 Function evaluations: 698 Current VFE: 1.8489310610489156 Energy of Supercell: -2747.5813598141704 Unrelaxed Cell Volume: 9984.439359252627 Current Relaxed Cell Volume: 9978.148597249272 Current Relaxation Volume: 6.290762003354757 Current Cell: [[ 1.92063591e+01 0.00000000e+00 0.00000000e+00] [-9.60317489e+00 1.66332121e+01 0.00000000e+00] [ 2.74713308e-04 -5.23902040e-05 3.12340856e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:40 -2739.372287* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.848907 Iterations: 542 Function evaluations: 1023 Current VFE: 1.8489065406765803 Energy of Supercell: -2747.5813598141704 Unrelaxed Cell Volume: 9984.439359252627 Current Relaxed Cell Volume: 9977.881981582941 Current Relaxation Volume: 6.557377669685593 Current Cell: [[ 1.92064700e+01 0.00000000e+00 0.00000000e+00] [-9.60325193e+00 1.66333014e+01 0.00000000e+00] [ 2.39935162e-04 -5.70993884e-05 3.12329030e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:47 -2739.372311* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.848904 Iterations: 293 Function evaluations: 556 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:51 -2739.372314* 0.0010 FIRE: 1 15:49:51 -2739.372315* 0.0009 FIRE: 2 15:49:51 -2739.372316* 0.0009 FIRE: 3 15:49:51 -2739.372317* 0.0008 FIRE: 4 15:49:51 -2739.372319* 0.0006 FIRE: 5 15:49:51 -2739.372321* 0.0005 FIRE: 6 15:49:51 -2739.372322* 0.0004 FIRE: 7 15:49:52 -2739.372324* 0.0003 FIRE: 8 15:49:52 -2739.372325* 0.0002 FIRE: 9 15:49:52 -2739.372583* 0.0002 FIRE: 10 15:49:52 -2739.372712* 0.0002 FIRE: 11 15:49:52 -2739.372712* 0.0002 FIRE: 12 15:49:52 -2739.372712* 0.0002 FIRE: 13 15:49:52 -2739.372712* 0.0002 FIRE: 14 15:49:52 -2739.372712* 0.0002 FIRE: 15 15:49:52 -2739.372713* 0.0002 FIRE: 16 15:49:52 -2739.372713* 0.0002 FIRE: 17 15:49:52 -2739.372713* 0.0002 FIRE: 18 15:49:52 -2739.372713* 0.0001 FIRE: 19 15:49:52 -2739.372713* 0.0001 FIRE: 20 15:49:52 -2739.372713* 0.0001 Optimization terminated successfully. Current function value: 1.848493 Iterations: 469 Function evaluations: 931 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.8484929606652258 Vacancy Formation Energy (unrelaxed): 1.905346379463026 Unrelaxed Cell Volume: 9984.439359252627 Relaxed Cell Volume: 9977.881981582941 Relaxation Volume: 6.557377669685593 Relaxed Cell Vector: [19.20658487369826, -9.603445559865925, 16.633440244283584, 0.00024208796742742434, -5.774202877132864e-05, 31.23348643003886] Unrelaxed Cell Vector: [19.210476711621443, -9.605238355810721, 16.636760851073515, 0.0, 0.0, 31.240413079094147] Relaxed Cell: [[ 1.92065849e+01 0.00000000e+00 0.00000000e+00] [-9.60344556e+00 1.66334402e+01 0.00000000e+00] [ 2.42087967e-04 -5.77420288e-05 3.12334864e+01]] Unrelaxed Cell: [[19.21047671 0. 0. ] [-9.60523836 16.63676085 0. ] [ 0. 0. 31.24041308]] Supercell Size: 7 Unrelaxed Cell: [[ 22.41222283 0. 0. ] [-11.20611142 19.40955433 0. ] [ 0. 0. 36.44714859]] Unrelaxed Cell Vector: [22.412222830225016, -11.206111415112508, 19.409554326252433, 0.0, 0.0, 36.447148592276505] Unrelaxed Cell Energy: -4363.0574371125485 Energy of Unrelaxed Cell With Vacancy: -4363.0574371125485 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:58 -4354.791949* 0.2567 FIRE: 1 15:49:58 -4354.750659* 0.2418 FIRE: 2 15:49:58 -4354.733310* 0.2121 FIRE: 3 15:49:58 -4354.756600* 0.1697 FIRE: 4 15:49:58 -4354.771531* 0.1181 FIRE: 5 15:49:58 -4354.782975* 0.0665 FIRE: 6 15:49:58 -4354.790636* 0.0468 FIRE: 7 15:49:58 -4354.793845* 0.0443 FIRE: 8 15:49:58 -4354.794067* 0.0436 FIRE: 9 15:49:58 -4354.794496* 0.0423 FIRE: 10 15:49:58 -4354.795487* 0.0402 FIRE: 11 15:49:58 -4354.796610* 0.0375 FIRE: 12 15:49:58 -4354.796653* 0.0343 FIRE: 13 15:49:58 -4354.798268* 0.0306 FIRE: 14 15:49:58 -4354.799856* 0.0269 FIRE: 15 15:49:58 -4354.800284* 0.0227 FIRE: 16 15:49:58 -4354.802189* 0.0178 FIRE: 17 15:49:58 -4354.802027* 0.0125 FIRE: 18 15:49:58 -4354.802859* 0.0201 FIRE: 19 15:49:58 -4354.803175* 0.0260 FIRE: 20 15:49:58 -4354.803065* 0.0289 FIRE: 21 15:49:58 -4354.803382* 0.0280 FIRE: 22 15:49:58 -4354.801818* 0.0229 FIRE: 23 15:49:58 -4354.800201* 0.0134 FIRE: 24 15:49:58 -4354.799895* 0.0087 FIRE: 25 15:49:58 -4354.799916* 0.0084 FIRE: 26 15:49:58 -4354.799182* 0.0079 FIRE: 27 15:49:58 -4354.798849* 0.0073 FIRE: 28 15:49:58 -4354.798527* 0.0066 FIRE: 29 15:49:58 -4354.798210* 0.0057 FIRE: 30 15:49:58 -4354.798665* 0.0047 FIRE: 31 15:49:58 -4354.798344* 0.0042 FIRE: 32 15:49:58 -4354.798020* 0.0038 FIRE: 33 15:49:58 -4354.798077* 0.0031 FIRE: 34 15:49:58 -4354.798124* 0.0030 FIRE: 35 15:49:58 -4354.798160* 0.0031 FIRE: 36 15:49:58 -4354.797799* 0.0028 FIRE: 37 15:49:58 -4354.794334* 0.0027 FIRE: 38 15:49:58 -4354.794336* 0.0026 FIRE: 39 15:49:58 -4354.794339* 0.0025 FIRE: 40 15:49:58 -4354.794345* 0.0024 FIRE: 41 15:49:58 -4354.794351* 0.0022 FIRE: 42 15:49:58 -4354.794358* 0.0020 FIRE: 43 15:49:58 -4354.793979* 0.0017 FIRE: 44 15:49:58 -4354.793987* 0.0015 FIRE: 45 15:49:58 -4354.793995* 0.0011 FIRE: 46 15:49:58 -4354.793616* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894342 Iterations: 232 Function evaluations: 492 Current VFE: 1.8943419918177824 Energy of Supercell: -4363.0574371125485 Unrelaxed Cell Volume: 15854.919908442831 Current Relaxed Cell Volume: 15898.152544799936 Current Relaxation Volume: -43.23263635710464 Current Cell: [[ 2.24539316e+01 0.00000000e+00 0.00000000e+00] [-1.12269656e+01 1.94456728e+01 0.00000000e+00] [ 1.71898530e-04 1.86263566e-04 3.64108897e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:03 -4354.802953* 0.0088 FIRE: 1 15:50:03 -4354.802961* 0.0082 FIRE: 2 15:50:03 -4354.802975* 0.0072 FIRE: 3 15:50:03 -4354.802992* 0.0058 FIRE: 4 15:50:03 -4354.803010* 0.0042 FIRE: 5 15:50:03 -4354.803025* 0.0024 FIRE: 6 15:50:03 -4354.803037* 0.0024 FIRE: 7 15:50:03 -4354.803047* 0.0028 FIRE: 8 15:50:03 -4354.803056* 0.0026 FIRE: 9 15:50:03 -4354.803064* 0.0022 FIRE: 10 15:50:03 -4354.803070* 0.0022 FIRE: 11 15:50:03 -4354.803074* 0.0026 FIRE: 12 15:50:03 -4354.803074* 0.0021 FIRE: 13 15:50:03 -4354.803075* 0.0020 FIRE: 14 15:50:03 -4354.803076* 0.0018 FIRE: 15 15:50:03 -4354.803078* 0.0015 FIRE: 16 15:50:03 -4354.803079* 0.0011 FIRE: 17 15:50:03 -4354.803081* 0.0008 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.881772 Iterations: 570 Function evaluations: 1095 Current VFE: 1.8817723097899943 Energy of Supercell: -4363.0574371125485 Unrelaxed Cell Volume: 15854.919908442831 Current Relaxed Cell Volume: 15875.829351722805 Current Relaxation Volume: -20.909443279973857 Current Cell: [[ 2.24519765e+01 0.00000000e+00 0.00000000e+00] [-1.12708033e+01 1.94185436e+01 0.00000000e+00] [ 1.71516347e-04 1.90617592e-04 3.64137317e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:14 -4354.815523* 0.0125 FIRE: 1 15:50:14 -4354.815752* 0.0120 FIRE: 2 15:50:14 -4354.816354* 0.0110 FIRE: 3 15:50:14 -4354.817068* 0.0097 FIRE: 4 15:50:14 -4354.818072* 0.0081 FIRE: 5 15:50:14 -4354.819116* 0.0064 FIRE: 6 15:50:14 -4354.820271* 0.0047 FIRE: 7 15:50:14 -4354.821319* 0.0039 FIRE: 8 15:50:14 -4354.822475* 0.0039 FIRE: 9 15:50:14 -4354.823570* 0.0035 FIRE: 10 15:50:14 -4354.824884* 0.0024 FIRE: 11 15:50:15 -4354.824886* 0.0024 FIRE: 12 15:50:15 -4354.824888* 0.0023 FIRE: 13 15:50:15 -4354.824892* 0.0023 FIRE: 14 15:50:15 -4354.824896* 0.0022 FIRE: 15 15:50:15 -4354.824902* 0.0021 FIRE: 16 15:50:15 -4354.824908* 0.0019 FIRE: 17 15:50:15 -4354.824914* 0.0018 FIRE: 18 15:50:15 -4354.824888* 0.0016 FIRE: 19 15:50:15 -4354.824831* 0.0013 FIRE: 20 15:50:15 -4354.824774* 0.0010 FIRE: 21 15:50:15 -4354.824715* 0.0007 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.861229 Iterations: 652 Function evaluations: 1198 Current VFE: 1.8612289345401223 Energy of Supercell: -4363.0574371125485 Unrelaxed Cell Volume: 15854.919908442831 Current Relaxed Cell Volume: 15877.64065484478 Current Relaxation Volume: -22.720746401948418 Current Cell: [[ 2.24407015e+01 0.00000000e+00 0.00000000e+00] [-1.12769953e+01 1.94249828e+01 0.00000000e+00] [ 1.74351800e-04 1.95810577e-04 3.64241056e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:27 -4354.836066* 0.0040 FIRE: 1 15:50:27 -4354.835940* 0.0038 FIRE: 2 15:50:27 -4354.835490* 0.0036 FIRE: 3 15:50:27 -4354.835132* 0.0033 FIRE: 4 15:50:27 -4354.834340* 0.0029 FIRE: 5 15:50:27 -4354.832463* 0.0025 FIRE: 6 15:50:27 -4354.830138* 0.0021 FIRE: 7 15:50:27 -4354.827645* 0.0018 FIRE: 8 15:50:27 -4354.825983* 0.0016 FIRE: 9 15:50:27 -4354.825552* 0.0014 FIRE: 10 15:50:27 -4354.824974* 0.0010 FIRE: 11 15:50:27 -4354.824492* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.865769 Iterations: 446 Function evaluations: 846 Current VFE: 1.865769353041287 Energy of Supercell: -4363.0574371125485 Unrelaxed Cell Volume: 15854.919908442831 Current Relaxed Cell Volume: 15890.472945955082 Current Relaxation Volume: -35.55303751225074 Current Cell: [[ 2.24389579e+01 0.00000000e+00 0.00000000e+00] [-1.12651547e+01 1.94465911e+01 0.00000000e+00] [ 1.81191814e-04 1.94244019e-04 3.64158673e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:35 -4354.831526* 0.0066 FIRE: 1 15:50:35 -4354.831502* 0.0063 FIRE: 2 15:50:35 -4354.831482* 0.0058 FIRE: 3 15:50:35 -4354.831460* 0.0051 FIRE: 4 15:50:35 -4354.831489* 0.0043 FIRE: 5 15:50:35 -4354.831591* 0.0035 FIRE: 6 15:50:35 -4354.831656* 0.0028 FIRE: 7 15:50:35 -4354.831706* 0.0025 FIRE: 8 15:50:35 -4354.831576* 0.0024 FIRE: 9 15:50:35 -4354.831441* 0.0020 FIRE: 10 15:50:35 -4354.831278* 0.0010 FIRE: 11 15:50:35 -4354.831278* 0.0010 Relaxation Completed. Steps: 11 Cell Size Relaxation... Current VFE: 1.8654712343450228 Energy of Supercell: -4363.0574371125485 Unrelaxed Cell Volume: 15854.919908442831 Current Relaxed Cell Volume: 15889.518766699532 Current Relaxation Volume: -34.59885825670062 Current Cell: [[ 2.24349503e+01 0.00000000e+00 0.00000000e+00] [-1.12621965e+01 1.94486134e+01 0.00000000e+00] [ 1.85107042e-04 1.95831181e-04 3.64163983e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:47 -4354.831824* 0.0018 FIRE: 1 15:50:47 -4354.831825* 0.0017 FIRE: 2 15:50:47 -4354.831794* 0.0016 FIRE: 3 15:50:47 -4354.831765* 0.0014 FIRE: 4 15:50:47 -4354.831768* 0.0012 FIRE: 5 15:50:47 -4354.831771* 0.0010 FIRE: 6 15:50:47 -4354.831871* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.865135 Iterations: 385 Function evaluations: 737 Current VFE: 1.8651354427393017 Energy of Supercell: -4363.0574371125485 Unrelaxed Cell Volume: 15854.919908442831 Current Relaxed Cell Volume: 15890.193652641296 Current Relaxation Volume: -35.273744198464556 Current Cell: [[ 2.24354056e+01 0.00000000e+00 0.00000000e+00] [-1.12602634e+01 1.94492719e+01 0.00000000e+00] [ 1.88794589e-04 1.96129521e-04 3.64159728e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:54 -4354.832160* 0.0011 FIRE: 1 15:50:54 -4354.832096* 0.0011 FIRE: 2 15:50:54 -4354.832065* 0.0010 FIRE: 3 15:50:54 -4354.831969* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.865103 Iterations: 450 Function evaluations: 875 Current VFE: 1.8651033409341835 Energy of Supercell: -4363.0574371125485 Unrelaxed Cell Volume: 15854.919908442831 Current Relaxed Cell Volume: 15889.475980602005 Current Relaxation Volume: -34.55607215917371 Current Cell: [[ 2.24349079e+01 0.00000000e+00 0.00000000e+00] [-1.12590806e+01 1.94486550e+01 0.00000000e+00] [ 2.02425827e-04 1.91673870e-04 3.64162911e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:03 -4354.832192* 0.0010 FIRE: 1 15:51:03 -4354.832096* 0.0010 FIRE: 2 15:51:03 -4354.832097* 0.0010 FIRE: 3 15:51:03 -4354.832099* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.865150 Iterations: 470 Function evaluations: 892 Current VFE: 1.8651500075711738 Energy of Supercell: -4363.0574371125485 Unrelaxed Cell Volume: 15854.919908442831 Current Relaxed Cell Volume: 15889.539531791277 Current Relaxation Volume: -34.61962334844611 Current Cell: [[ 2.24349568e+01 0.00000000e+00 0.00000000e+00] [-1.12592159e+01 1.94485187e+01 0.00000000e+00] [ 2.09890572e-04 1.86499327e-04 3.64166126e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:12 -4354.832145* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.865150 Iterations: 219 Function evaluations: 498 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:17 -4354.832145* 0.0009 FIRE: 1 15:51:17 -4354.832049* 0.0009 FIRE: 2 15:51:17 -4354.832050* 0.0009 FIRE: 3 15:51:17 -4354.832051* 0.0009 FIRE: 4 15:51:17 -4354.832020* 0.0008 FIRE: 5 15:51:17 -4354.831925* 0.0008 FIRE: 6 15:51:17 -4354.831894* 0.0007 FIRE: 7 15:51:17 -4354.831863* 0.0006 FIRE: 8 15:51:17 -4354.831800* 0.0005 FIRE: 9 15:51:17 -4354.831801* 0.0004 FIRE: 10 15:51:17 -4354.831769* 0.0003 FIRE: 11 15:51:17 -4354.831736* 0.0002 FIRE: 12 15:51:17 -4354.831736* 0.0002 FIRE: 13 15:51:17 -4354.831736* 0.0002 FIRE: 14 15:51:17 -4354.831737* 0.0002 FIRE: 15 15:51:17 -4354.831737* 0.0002 FIRE: 16 15:51:17 -4354.831737* 0.0001 FIRE: 17 15:51:17 -4354.831737* 0.0001 FIRE: 18 15:51:17 -4354.831737* 0.0001 FIRE: 19 15:51:17 -4354.831737* 0.0001 FIRE: 20 15:51:17 -4354.831737* 0.0001 Optimization terminated successfully. Current function value: 1.865363 Iterations: 580 Function evaluations: 1122 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.865363274043375 Vacancy Formation Energy (unrelaxed): 1.9053463794816707 Unrelaxed Cell Volume: 15854.919908442831 Relaxed Cell Volume: 15889.539531791277 Relaxation Volume: -34.61962334844611 Relaxed Cell Vector: [22.432271192469337, -11.256172190503817, 19.449277704144187, 0.00017711972986811616, 0.00021226431800659294, 36.41715221853762] Unrelaxed Cell Vector: [22.412222830225016, -11.206111415112508, 19.409554326252433, 0.0, 0.0, 36.447148592276505] Relaxed Cell: [[ 2.24322712e+01 0.00000000e+00 0.00000000e+00] [-1.12561722e+01 1.94492777e+01 0.00000000e+00] [ 1.77119730e-04 2.12264318e-04 3.64171522e+01]] Unrelaxed Cell: [[ 22.41222283 0. 0. ] [-11.20611142 19.40955433 0. ] [ 0. 0. 36.44714859]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9053463794787149, 1.905346379463026, 1.9053463794816707] Formation Energy By Size: [1.8426378421838763, 1.8484929606652258, 1.865363274043375] Relaxation Volume By Size: [5.050398009790115, 6.557377669685593, -34.61962334844611] [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: [1.90534638 1.90534638] Fitting Results: (array([1.90534638e+00, 4.65497562e-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: [1.84263784 1.84849296] Fitting Results: (array([ 1.85653571, -1.73723296]), 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: [5.05039801 6.55737767] Fitting Results: (array([ 8.62740468, -447.12583316]), 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: [1.90534638 1.90534638] Fitting Results: (array([ 1.90534638e+00, -1.08770296e-08]), 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: [1.84849296 1.86536327] Fitting Results: (array([ 1.89405609, -9.84163604]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 6.55737767 -34.61962335] Fitting Results: (array([ -104.65294791, 24021.43032623]), 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: [1.90534638 1.90534638 1.90534638] Fitting Results: (array([1.90534638e+00, 1.46655313e-10]), array([2.00545406e-22]), 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: [1.84263784 1.84849296 1.86536327] Fitting Results: (array([ 1.873356 , -4.08964935]), array([5.46032898e-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: [ 5.05039801 6.55737767 -34.61962335] Fitting Results: (array([ -42.15590232, 6655.2149717 ]), array([497.729554]), 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: [1.90534638 1.90534638 1.90534638] Fitting Results: (array([ 1.90534638e+00, -9.41773360e-08, 4.02104483e-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: [1.84263784 1.84849296 1.86536327] Fitting Results: (array([ 1.93339198, -53.30779134, 209.81762206]), 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: [ 5.05039801 6.55737767 -34.61962335] Fitting Results: (array([-2.23414608e+02, 1.55253065e+05, -6.33474694e+05]), 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: [1.90534638 1.90534638 1.90534638] Fitting Results: (array([ 1.90534638e+00, -4.88761981e-08, 9.42636005e-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: [1.84263784 1.84849296 1.86536327] Fitting Results: (array([ 1.92259833, -29.66971365, 491.86630161]), 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: [ 5.05039801 6.55737767 -34.61962335] Fitting Results: (array([-1.90826785e+02, 8.38857319e+04, -1.48502710e+06]), 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: [1.90534638 1.90534638 1.90534638] Fitting Results: (array([ 1.90534638e+00, -3.39245306e-08, 3.05467934e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.84263784 1.84849296 1.86536327] Fitting Results: (array([ 1.91557007, -21.867952 , 1593.92790086]), 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: [ 5.05039801 6.55737767 -34.61962335] Fitting Results: (array([-1.69607279e+02, 6.03309011e+04, -4.81233645e+06]), 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: [[1.9053463794414756, 1.905346379513382], [1.9053463794737109], [1.905346379588766], [1.9053463795680812], [1.9053463795546124]] Formation Energy Fits By Size: [[1.8565357058319152, 1.8940560904975507], [1.873356003170247], [1.9333919776470052], [1.9225983348641877], [1.9155700725305982]] Relaxation Volume Fits By Size: [[8.627404675036525, -104.65294791471733], [-42.15590232276863], [-223.41460788784627], [-190.8267847335343], [-169.60727852810808]] [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" 1.905346379513382 "source-unit" "eV" "source-std-uncert-value" 0.00021326647220122562 } "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" 3.2017461186035736 "source-unit" "angstrom" } "host-b" { "source-value" 3.2017461186035736 "source-unit" "angstrom" } "host-c" { "source-value" 5.206735513182358 "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" 6.360142036608867 "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" 3.2017461186035736 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2017461186035736 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.206735513182358 "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" 1.8940560904975507 "source-unit" "eV" "source-std-uncert-value" 0.03933646527616306 } "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" 3.2017461186035736 "source-unit" "angstrom" } "host-b" { "source-value" 3.2017461186035736 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