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_2004NISTretabulation_Zr__MO_380166217430_000 [3.201741477466417, 5.206785016543366] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.00870739 0. 0. ] [-8.00435369 13.86394728 0. ] [ 0. 0. 26.03392508]] Unrelaxed Cell Vector: [16.008707387332084, -8.004353693666042, 13.863947279181193, 0.0, 0.0, 26.033925082716827] Unrelaxed Cell Energy: -1590.0354488449416 Energy of Unrelaxed Cell With Vacancy: -1590.0354488449416 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:03 -1581.769935* 0.2566 FIRE: 1 15:49:03 -1581.750282* 0.2417 FIRE: 2 15:49:03 -1581.763452* 0.2119 FIRE: 3 15:49:03 -1581.780157* 0.1698 FIRE: 4 15:49:03 -1581.795452* 0.1182 FIRE: 5 15:49:03 -1581.806843* 0.0664 FIRE: 6 15:49:03 -1581.812836* 0.0429 FIRE: 7 15:49:03 -1581.815378* 0.0443 FIRE: 8 15:49:03 -1581.815967* 0.0431 FIRE: 9 15:49:03 -1581.815970* 0.0408 FIRE: 10 15:49:03 -1581.816516* 0.0374 FIRE: 11 15:49:03 -1581.817561* 0.0348 FIRE: 12 15:49:03 -1581.818282* 0.0318 FIRE: 13 15:49:03 -1581.819397* 0.0284 FIRE: 14 15:49:03 -1581.820855* 0.0246 FIRE: 15 15:49:03 -1581.821893* 0.0200 FIRE: 16 15:49:03 -1581.822436* 0.0146 FIRE: 17 15:49:03 -1581.823188* 0.0103 FIRE: 18 15:49:03 -1581.823352* 0.0176 FIRE: 19 15:49:03 -1581.823761* 0.0239 FIRE: 20 15:49:03 -1581.823779* 0.0235 FIRE: 21 15:49:03 -1581.823816* 0.0229 FIRE: 22 15:49:03 -1581.823869* 0.0221 FIRE: 23 15:49:03 -1581.824321* 0.0209 FIRE: 24 15:49:03 -1581.824397* 0.0195 FIRE: 25 15:49:03 -1581.824479* 0.0178 FIRE: 26 15:49:03 -1581.824176* 0.0159 FIRE: 27 15:49:03 -1581.824266* 0.0136 FIRE: 28 15:49:03 -1581.824358* 0.0109 FIRE: 29 15:49:03 -1581.824443* 0.0078 FIRE: 30 15:49:03 -1581.824515* 0.0043 FIRE: 31 15:49:03 -1581.824567* 0.0046 FIRE: 32 15:49:03 -1581.824217* 0.0058 FIRE: 33 15:49:03 -1581.823861* 0.0073 FIRE: 34 15:49:03 -1581.823512* 0.0087 FIRE: 35 15:49:03 -1581.823181* 0.0091 FIRE: 36 15:49:03 -1581.823640* 0.0081 FIRE: 37 15:49:03 -1581.823711* 0.0060 FIRE: 38 15:49:03 -1581.823360* 0.0035 FIRE: 39 15:49:03 -1581.823342* 0.0037 FIRE: 40 15:49:03 -1581.823345* 0.0035 FIRE: 41 15:49:03 -1581.823351* 0.0033 FIRE: 42 15:49:03 -1581.822972* 0.0029 FIRE: 43 15:49:03 -1581.822980* 0.0025 FIRE: 44 15:49:03 -1581.822987* 0.0021 FIRE: 45 15:49:03 -1581.822992* 0.0016 FIRE: 46 15:49:03 -1581.822996* 0.0013 FIRE: 47 15:49:03 -1581.823384* 0.0017 FIRE: 48 15:49:03 -1581.822998* 0.0020 FIRE: 49 15:49:03 -1581.822998* 0.0019 FIRE: 50 15:49:03 -1581.822999* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.8435015954589744 Energy of Supercell: -1590.0354488449416 Unrelaxed Cell Volume: 5778.070220196598 Current Relaxed Cell Volume: 5772.1832954711845 Current Relaxation Volume: 5.886924725413337 Current Cell: [[ 1.60031621e+01 0.00000000e+00 0.00000000e+00] [-8.00223769e+00 1.38604797e+01 0.00000000e+00] [ 6.11171665e-05 1.73794102e-04 2.60229213e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:09 -1581.831805* 0.0015 FIRE: 1 15:49:09 -1581.831807* 0.0014 FIRE: 2 15:49:09 -1581.831841* 0.0012 FIRE: 3 15:49:09 -1581.831844* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.843348 Iterations: 394 Function evaluations: 745 Current VFE: 1.8433477817129642 Energy of Supercell: -1590.0354488449416 Unrelaxed Cell Volume: 5778.070220196598 Current Relaxed Cell Volume: 5772.29638095504 Current Relaxation Volume: 5.773839241557653 Current Cell: [[ 1.60033386e+01 0.00000000e+00 0.00000000e+00] [-8.00209682e+00 1.38604525e+01 0.00000000e+00] [ 6.17280681e-05 1.72720267e-04 2.60231952e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:13 -1581.831959* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.843348 Iterations: 114 Function evaluations: 334 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:15 -1581.831959* 0.0008 FIRE: 1 15:49:15 -1581.831960* 0.0008 FIRE: 2 15:49:15 -1581.831961* 0.0007 FIRE: 3 15:49:15 -1581.831994* 0.0007 FIRE: 4 15:49:15 -1581.832027* 0.0006 FIRE: 5 15:49:15 -1581.832028* 0.0005 FIRE: 6 15:49:15 -1581.831997* 0.0003 FIRE: 7 15:49:15 -1581.832030* 0.0003 FIRE: 8 15:49:15 -1581.832095* 0.0004 FIRE: 9 15:49:15 -1581.832128* 0.0003 FIRE: 10 15:49:15 -1581.832160* 0.0004 FIRE: 11 15:49:15 -1581.832160* 0.0004 FIRE: 12 15:49:15 -1581.832160* 0.0004 FIRE: 13 15:49:15 -1581.832160* 0.0003 FIRE: 14 15:49:15 -1581.832160* 0.0003 FIRE: 15 15:49:15 -1581.832160* 0.0003 FIRE: 16 15:49:15 -1581.832160* 0.0002 FIRE: 17 15:49:15 -1581.832160* 0.0002 FIRE: 18 15:49:15 -1581.832160* 0.0001 FIRE: 19 15:49:15 -1581.832160* 0.0001 FIRE: 20 15:49:15 -1581.832160* 0.0001 Optimization terminated successfully. Current function value: 1.842794 Iterations: 400 Function evaluations: 797 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.8427938391839689 Vacancy Formation Energy (unrelaxed): 1.9053718682655472 Unrelaxed Cell Volume: 5778.070220196598 Relaxed Cell Volume: 5772.29638095504 Relaxation Volume: 5.773839241557653 Relaxed Cell Vector: [16.00423742077875, -8.001598318214729, 13.86018799325553, 6.220241295824916e-05, 0.0001742006979792523, 26.02329207327118] Unrelaxed Cell Vector: [16.008707387332084, -8.004353693666042, 13.863947279181193, 0.0, 0.0, 26.033925082716827] Relaxed Cell: [[ 1.60042374e+01 0.00000000e+00 0.00000000e+00] [-8.00159832e+00 1.38601880e+01 0.00000000e+00] [ 6.22024130e-05 1.74200698e-04 2.60232921e+01]] Unrelaxed Cell: [[16.00870739 0. 0. ] [-8.00435369 13.86394728 0. ] [ 0. 0. 26.03392508]] Supercell Size: 6 Unrelaxed Cell: [[19.21044886 0. 0. ] [-9.60522443 16.63673674 0. ] [ 0. 0. 31.2407101 ]] Unrelaxed Cell Vector: [19.2104488647985, -9.60522443239925, 16.63673673501743, 0.0, 0.0, 31.240710099260195] Unrelaxed Cell Energy: -2747.58125560361 Energy of Unrelaxed Cell With Vacancy: -2747.58125560361 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:19 -2739.315742* 0.2566 FIRE: 1 15:49:19 -2739.286817* 0.2417 FIRE: 2 15:49:19 -2739.294968* 0.2119 FIRE: 3 15:49:19 -2739.310910* 0.1698 FIRE: 4 15:49:19 -2739.325455* 0.1182 FIRE: 5 15:49:19 -2739.337286* 0.0666 FIRE: 6 15:49:19 -2739.343787* 0.0463 FIRE: 7 15:49:19 -2739.346186* 0.0438 FIRE: 8 15:49:19 -2739.346405* 0.0429 FIRE: 9 15:49:19 -2739.347599* 0.0414 FIRE: 10 15:49:19 -2739.348191* 0.0393 FIRE: 11 15:49:19 -2739.348524* 0.0366 FIRE: 12 15:49:19 -2739.348932* 0.0333 FIRE: 13 15:49:19 -2739.349749* 0.0301 FIRE: 14 15:49:19 -2739.350532* 0.0265 FIRE: 15 15:49:19 -2739.351306* 0.0222 FIRE: 16 15:49:19 -2739.351996* 0.0172 FIRE: 17 15:49:19 -2739.352530* 0.0123 FIRE: 18 15:49:19 -2739.352874* 0.0197 FIRE: 19 15:49:19 -2739.353454* 0.0254 FIRE: 20 15:49:19 -2739.353201* 0.0280 FIRE: 21 15:49:19 -2739.351435* 0.0269 FIRE: 22 15:49:19 -2739.350889* 0.0222 FIRE: 23 15:49:19 -2739.349944* 0.0132 FIRE: 24 15:49:19 -2739.350004* 0.0091 FIRE: 25 15:49:19 -2739.350028* 0.0089 FIRE: 26 15:49:19 -2739.350075* 0.0084 FIRE: 27 15:49:19 -2739.349367* 0.0077 FIRE: 28 15:49:19 -2739.349444* 0.0068 FIRE: 29 15:49:19 -2739.349142* 0.0063 FIRE: 30 15:49:19 -2739.349612* 0.0057 FIRE: 31 15:49:19 -2739.350462* 0.0050 FIRE: 32 15:49:19 -2739.351310* 0.0041 FIRE: 33 15:49:19 -2739.349830* 0.0038 FIRE: 34 15:49:19 -2739.350268* 0.0041 FIRE: 35 15:49:19 -2739.351075* 0.0040 FIRE: 36 15:49:19 -2739.351478* 0.0035 FIRE: 37 15:49:19 -2739.351865* 0.0028 FIRE: 38 15:49:19 -2739.351867* 0.0028 FIRE: 39 15:49:19 -2739.351871* 0.0027 FIRE: 40 15:49:19 -2739.351876* 0.0025 FIRE: 41 15:49:19 -2739.351496* 0.0024 FIRE: 42 15:49:19 -2739.351503* 0.0021 FIRE: 43 15:49:19 -2739.351124* 0.0019 FIRE: 44 15:49:19 -2739.351131* 0.0016 FIRE: 45 15:49:19 -2739.351137* 0.0013 FIRE: 46 15:49:19 -2739.350756* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.849647 Iterations: 591 Function evaluations: 1104 Current VFE: 1.8496472760352844 Energy of Supercell: -2747.58125560361 Unrelaxed Cell Volume: 9984.505340499729 Current Relaxed Cell Volume: 9978.32053718782 Current Relaxation Volume: 6.184803311909491 Current Cell: [[ 1.92056690e+01 0.00000000e+00 0.00000000e+00] [-9.60280746e+00 1.66326440e+01 0.00000000e+00] [ 5.16040673e-05 2.29706743e-04 3.12368132e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:27 -2739.371467* 0.0012 FIRE: 1 15:49:27 -2739.371468* 0.0012 FIRE: 2 15:49:27 -2739.371470* 0.0011 FIRE: 3 15:49:27 -2739.371474* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.849253 Iterations: 517 Function evaluations: 970 Current VFE: 1.8492534965698724 Energy of Supercell: -2747.58125560361 Unrelaxed Cell Volume: 9984.505340499729 Current Relaxed Cell Volume: 9978.103510147936 Current Relaxation Volume: 6.401830351793251 Current Cell: [[ 1.92062358e+01 0.00000000e+00 0.00000000e+00] [-9.60317962e+00 1.66331498e+01 0.00000000e+00] [ 5.65523976e-05 2.20579474e-04 3.12342619e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:34 -2739.371860* 0.0012 FIRE: 1 15:49:34 -2739.371861* 0.0011 FIRE: 2 15:49:34 -2739.371863* 0.0010 FIRE: 3 15:49:34 -2739.371897* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.849048 Iterations: 424 Function evaluations: 831 Current VFE: 1.8490477373898102 Energy of Supercell: -2747.58125560361 Unrelaxed Cell Volume: 9984.505340499729 Current Relaxed Cell Volume: 9978.15827211658 Current Relaxation Volume: 6.347068383149235 Current Cell: [[ 1.92063978e+01 0.00000000e+00 0.00000000e+00] [-9.60321917e+00 1.66331902e+01 0.00000000e+00] [ 5.66983990e-05 2.20847427e-04 3.12340941e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:40 -2739.372066* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.849048 Iterations: 316 Function evaluations: 610 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:44 -2739.372066* 0.0009 FIRE: 1 15:49:44 -2739.372067* 0.0009 FIRE: 2 15:49:44 -2739.372068* 0.0008 FIRE: 3 15:49:44 -2739.372101* 0.0007 FIRE: 4 15:49:44 -2739.372200* 0.0006 FIRE: 5 15:49:44 -2739.372201* 0.0005 FIRE: 6 15:49:44 -2739.372203* 0.0004 FIRE: 7 15:49:44 -2739.372204* 0.0003 FIRE: 8 15:49:44 -2739.372205* 0.0002 FIRE: 9 15:49:44 -2739.372270* 0.0002 FIRE: 10 15:49:44 -2739.372335* 0.0003 FIRE: 11 15:49:44 -2739.372368* 0.0003 FIRE: 12 15:49:44 -2739.372368* 0.0003 FIRE: 13 15:49:44 -2739.372368* 0.0003 FIRE: 14 15:49:44 -2739.372368* 0.0003 FIRE: 15 15:49:44 -2739.372368* 0.0003 FIRE: 16 15:49:44 -2739.372368* 0.0002 FIRE: 17 15:49:44 -2739.372368* 0.0002 FIRE: 18 15:49:44 -2739.372368* 0.0002 FIRE: 19 15:49:44 -2739.372368* 0.0001 FIRE: 20 15:49:44 -2739.372369* 0.0001 Optimization terminated successfully. Current function value: 1.848622 Iterations: 448 Function evaluations: 881 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.8486216602568675 Vacancy Formation Energy (unrelaxed): 1.9053718682584986 Unrelaxed Cell Volume: 9984.505340499729 Relaxed Cell Volume: 9978.15827211658 Relaxation Volume: 6.347068383149235 Relaxed Cell Vector: [19.20639985972603, -9.603289495534117, 16.633246660614354, 5.086041818006175e-05, 0.00023375505854714173, 31.234805683821946] Unrelaxed Cell Vector: [19.2104488647985, -9.60522443239925, 16.63673673501743, 0.0, 0.0, 31.240710099260195] Relaxed Cell: [[ 1.92063999e+01 0.00000000e+00 0.00000000e+00] [-9.60328950e+00 1.66332467e+01 0.00000000e+00] [ 5.08604182e-05 2.33755059e-04 3.12348057e+01]] Unrelaxed Cell: [[19.21044886 0. 0. ] [-9.60522443 16.63673674 0. ] [ 0. 0. 31.2407101 ]] Supercell Size: 7 Unrelaxed Cell: [[ 22.41219034 0. 0. ] [-11.20609517 19.40952619 0. ] [ 0. 0. 36.44749512]] Unrelaxed Cell Vector: [22.412190342264918, -11.206095171132459, 19.40952619085367, 0.0, 0.0, 36.44749511580356] Unrelaxed Cell Energy: -4363.057271629834 Energy of Unrelaxed Cell With Vacancy: -4363.057271629834 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:50 -4354.791758* 0.2566 FIRE: 1 15:49:50 -4354.750468* 0.2417 FIRE: 2 15:49:50 -4354.733117* 0.2119 FIRE: 3 15:49:50 -4354.756401* 0.1697 FIRE: 4 15:49:50 -4354.771333* 0.1182 FIRE: 5 15:49:50 -4354.782783* 0.0666 FIRE: 6 15:49:50 -4354.790460* 0.0467 FIRE: 7 15:49:50 -4354.793674* 0.0443 FIRE: 8 15:49:50 -4354.793896* 0.0436 FIRE: 9 15:49:50 -4354.794324* 0.0422 FIRE: 10 15:49:50 -4354.795314* 0.0402 FIRE: 11 15:49:50 -4354.796049* 0.0375 FIRE: 12 15:49:50 -4354.796477* 0.0343 FIRE: 13 15:49:50 -4354.798091* 0.0306 FIRE: 14 15:49:50 -4354.799679* 0.0269 FIRE: 15 15:49:50 -4354.800109* 0.0227 FIRE: 16 15:49:50 -4354.802016* 0.0178 FIRE: 17 15:49:50 -4354.801856* 0.0125 FIRE: 18 15:49:51 -4354.802690* 0.0200 FIRE: 19 15:49:51 -4354.802622* 0.0259 FIRE: 20 15:49:51 -4354.803285* 0.0288 FIRE: 21 15:49:51 -4354.803215* 0.0280 FIRE: 22 15:49:51 -4354.801651* 0.0228 FIRE: 23 15:49:51 -4354.800033* 0.0135 FIRE: 24 15:49:51 -4354.799341* 0.0087 FIRE: 25 15:49:51 -4354.798589* 0.0084 FIRE: 26 15:49:51 -4354.798242* 0.0079 FIRE: 27 15:49:51 -4354.798682* 0.0073 FIRE: 28 15:49:51 -4354.797973* 0.0066 FIRE: 29 15:49:51 -4354.797656* 0.0057 FIRE: 30 15:49:51 -4354.798112* 0.0047 FIRE: 31 15:49:51 -4354.798177* 0.0042 FIRE: 32 15:49:51 -4354.797467* 0.0038 FIRE: 33 15:49:51 -4354.797911* 0.0031 FIRE: 34 15:49:51 -4354.797958* 0.0031 FIRE: 35 15:49:51 -4354.797222* 0.0031 FIRE: 36 15:49:51 -4354.797247* 0.0029 FIRE: 37 15:49:51 -4354.793397* 0.0027 FIRE: 38 15:49:51 -4354.793398* 0.0026 FIRE: 39 15:49:51 -4354.793402* 0.0025 FIRE: 40 15:49:51 -4354.793407* 0.0024 FIRE: 41 15:49:51 -4354.793027* 0.0022 FIRE: 42 15:49:51 -4354.792648* 0.0020 FIRE: 43 15:49:51 -4354.793428* 0.0017 FIRE: 44 15:49:51 -4354.793436* 0.0014 FIRE: 45 15:49:51 -4354.793444* 0.0011 FIRE: 46 15:49:51 -4354.793065* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894531 Iterations: 266 Function evaluations: 541 Current VFE: 1.8945309363198248 Energy of Supercell: -4363.057271629834 Unrelaxed Cell Volume: 15855.024684219477 Current Relaxed Cell Volume: 15898.289761731707 Current Relaxation Volume: -43.265077512229254 Current Cell: [[ 2.24539632e+01 0.00000000e+00 0.00000000e+00] [-1.12269808e+01 1.94457028e+01 0.00000000e+00] [ 1.88561299e-04 1.71921003e-04 3.64110966e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:56 -4354.802599* 0.0088 FIRE: 1 15:49:56 -4354.802607* 0.0083 FIRE: 2 15:49:56 -4354.802620* 0.0073 FIRE: 3 15:49:56 -4354.802637* 0.0058 FIRE: 4 15:49:56 -4354.802655* 0.0042 FIRE: 5 15:49:56 -4354.802669* 0.0024 FIRE: 6 15:49:56 -4354.802681* 0.0024 FIRE: 7 15:49:56 -4354.802690* 0.0028 FIRE: 8 15:49:56 -4354.802698* 0.0026 FIRE: 9 15:49:56 -4354.802706* 0.0023 FIRE: 10 15:49:56 -4354.802711* 0.0022 FIRE: 11 15:49:56 -4354.802715* 0.0026 FIRE: 12 15:49:56 -4354.802716* 0.0022 FIRE: 13 15:49:56 -4354.802716* 0.0021 FIRE: 14 15:49:56 -4354.802717* 0.0018 FIRE: 15 15:49:56 -4354.802719* 0.0015 FIRE: 16 15:49:56 -4354.802720* 0.0012 FIRE: 17 15:49:56 -4354.802722* 0.0009 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.880130 Iterations: 489 Function evaluations: 923 Current VFE: 1.8801295617786309 Energy of Supercell: -4363.057271629834 Unrelaxed Cell Volume: 15855.024684219477 Current Relaxed Cell Volume: 15879.614735674844 Current Relaxation Volume: -24.590051455366847 Current Cell: [[ 2.24234504e+01 0.00000000e+00 0.00000000e+00] [-1.12569204e+01 1.94451873e+01 0.00000000e+00] [ 1.91920746e-04 1.74874574e-04 3.64187798e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:05 -4354.817000* 0.0121 FIRE: 1 15:50:05 -4354.817293* 0.0116 FIRE: 2 15:50:05 -4354.818277* 0.0107 FIRE: 3 15:50:05 -4354.819495* 0.0095 FIRE: 4 15:50:05 -4354.820765* 0.0081 FIRE: 5 15:50:05 -4354.822832* 0.0067 FIRE: 6 15:50:05 -4354.824108* 0.0054 FIRE: 7 15:50:05 -4354.825596* 0.0046 FIRE: 8 15:50:05 -4354.826411* 0.0047 FIRE: 9 15:50:05 -4354.826922* 0.0042 FIRE: 10 15:50:05 -4354.827354* 0.0025 FIRE: 11 15:50:05 -4354.827355* 0.0024 FIRE: 12 15:50:05 -4354.827356* 0.0024 FIRE: 13 15:50:05 -4354.827359* 0.0023 FIRE: 14 15:50:05 -4354.827363* 0.0022 FIRE: 15 15:50:05 -4354.827366* 0.0021 FIRE: 16 15:50:05 -4354.827371* 0.0020 FIRE: 17 15:50:05 -4354.827375* 0.0018 FIRE: 18 15:50:05 -4354.827380* 0.0016 FIRE: 19 15:50:05 -4354.827385* 0.0014 FIRE: 20 15:50:05 -4354.827391* 0.0011 FIRE: 21 15:50:05 -4354.827395* 0.0008 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.864342 Iterations: 443 Function evaluations: 831 Current VFE: 1.8643418418696456 Energy of Supercell: -4363.057271629834 Unrelaxed Cell Volume: 15855.024684219477 Current Relaxed Cell Volume: 15891.21585784943 Current Relaxation Volume: -36.19117362995348 Current Cell: [[ 2.24344720e+01 0.00000000e+00 0.00000000e+00] [-1.12568589e+01 1.94516002e+01 0.00000000e+00] [ 1.91433869e-04 1.78753295e-04 3.64154717e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:13 -4354.832788* 0.0023 FIRE: 1 15:50:13 -4354.832729* 0.0022 FIRE: 2 15:50:13 -4354.832674* 0.0019 FIRE: 3 15:50:13 -4354.832558* 0.0015 FIRE: 4 15:50:13 -4354.832445* 0.0012 FIRE: 5 15:50:13 -4354.832333* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.864625 Iterations: 322 Function evaluations: 645 Current VFE: 1.8646248598088278 Energy of Supercell: -4363.057271629834 Unrelaxed Cell Volume: 15855.024684219477 Current Relaxed Cell Volume: 15890.892322326403 Current Relaxation Volume: -35.86763810692537 Current Cell: [[ 2.24340094e+01 0.00000000e+00 0.00000000e+00] [-1.12569762e+01 1.94514136e+01 0.00000000e+00] [ 1.93394767e-04 1.81092292e-04 3.64158304e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:19 -4354.832505* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.864625 Iterations: 277 Function evaluations: 583 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:25 -4354.832505* 0.0009 FIRE: 1 15:50:25 -4354.832442* 0.0009 FIRE: 2 15:50:25 -4354.832382* 0.0008 FIRE: 3 15:50:25 -4354.832258* 0.0009 FIRE: 4 15:50:25 -4354.832135* 0.0008 FIRE: 5 15:50:25 -4354.832142* 0.0007 FIRE: 6 15:50:25 -4354.832084* 0.0006 FIRE: 7 15:50:25 -4354.831961* 0.0005 FIRE: 8 15:50:25 -4354.831709* 0.0005 FIRE: 9 15:50:25 -4354.831293* 0.0005 FIRE: 10 15:50:25 -4354.831036* 0.0004 FIRE: 11 15:50:25 -4354.831036* 0.0004 FIRE: 12 15:50:25 -4354.831036* 0.0004 FIRE: 13 15:50:25 -4354.831036* 0.0004 FIRE: 14 15:50:25 -4354.831036* 0.0003 FIRE: 15 15:50:25 -4354.831036* 0.0003 FIRE: 16 15:50:25 -4354.831036* 0.0002 FIRE: 17 15:50:25 -4354.831036* 0.0002 FIRE: 18 15:50:25 -4354.831036* 0.0001 FIRE: 19 15:50:25 -4354.831036* 0.0001 FIRE: 20 15:50:25 -4354.831037* 0.0001 Optimization terminated successfully. Current function value: 1.865645 Iterations: 457 Function evaluations: 921 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.8656447885477974 Vacancy Formation Energy (unrelaxed): 1.9053718682553153 Unrelaxed Cell Volume: 15855.024684219477 Relaxed Cell Volume: 15890.892322326403 Relaxation Volume: -35.86763810692537 Relaxed Cell Vector: [22.432647568466653, -11.257943153681667, 19.45103632283887, 0.00019470851074669188, 0.00018413969185449025, 36.41632155291265] Unrelaxed Cell Vector: [22.412190342264918, -11.206095171132459, 19.40952619085367, 0.0, 0.0, 36.44749511580356] Relaxed Cell: [[ 2.24326476e+01 0.00000000e+00 0.00000000e+00] [-1.12579432e+01 1.94510363e+01 0.00000000e+00] [ 1.94708511e-04 1.84139692e-04 3.64163216e+01]] Unrelaxed Cell: [[ 22.41219034 0. 0. ] [-11.20609517 19.40952619 0. ] [ 0. 0. 36.44749512]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9053718682655472, 1.9053718682584986, 1.9053718682553153] Formation Energy By Size: [1.8427938391839689, 1.8486216602568675, 1.8656447885477974] Relaxation Volume By Size: [5.773839241557653, 6.347068383149235, -35.86763810692537] [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: [1.90537187 1.90537187] Fitting Results: (array([1.90537187e+00, 2.09120787e-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: [1.84279384 1.84862166] Fitting Results: (array([ 1.85662691, -1.72913372]), 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: [5.77383924 6.34706838] Fitting Results: (array([ 7.13447105, -170.07897608]), 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: [1.90537187 1.90537187] Fitting Results: (array([1.90537187e+00, 1.85680363e-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: [1.84862166 1.86564479] Fitting Results: (array([ 1.89459751, -9.93078369]), 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: [ 6.34706838 -35.86763811] Fitting Results: (array([ -107.66587907, 24626.79664911]), 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: [1.90537187 1.90537187 1.90537187] Fitting Results: (array([1.90537187e+00, 2.02324962e-09]), array([4.56135651e-26]), 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: [1.84279384 1.84862166 1.86564479] Fitting Results: (array([ 1.87364904, -4.10977739]), array([5.59215503e-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: [ 5.77383924 6.34706838 -35.86763811] Fitting Results: (array([ -44.33024715, 7027.56114778]), array([511.17625253]), 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: [1.90537187 1.90537187 1.90537187] Fitting Results: (array([1.90537187e+00, 6.00715079e-10, 6.06428446e-09]), 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: [1.84279384 1.84862166 1.86564479] Fitting Results: (array([ 1.9344054 , -53.9185009 , 212.33527926]), 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: [ 5.77383924 6.34706838 -35.86763811] Fitting Results: (array([-2.28021085e+02, 1.57619299e+05, -6.41974668e+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: [1.90537187 1.90537187 1.90537187] Fitting Results: (array([1.90537187e+00, 1.28391808e-09, 1.42162376e-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: [1.84279384 1.84862166 1.86564479] Fitting Results: (array([ 1.92348224, -29.99678365, 497.76833562]), 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: [ 5.77383924 6.34706838 -35.86763811] Fitting Results: (array([-1.94995998e+02, 8.52943583e+04, -1.50495322e+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: [1.90537187 1.90537187 1.90537187] Fitting Results: (array([1.90537187e+00, 1.50940964e-09, 4.60687339e-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: [1.84279384 1.84862166 1.86564479] Fitting Results: (array([ 1.91636964, -22.1014066 , 1613.05386384]), 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: [ 5.77383924 6.34706838 -35.86763811] Fitting Results: (array([-1.73491768e+02, 6.14234685e+04, -4.87690845e+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: [[1.9053718682488172, 1.9053718682499017], [1.9053718682493033], [1.9053718682510377], [1.9053718682507261], [1.9053718682505236]] Formation Energy Fits By Size: [[1.8566269089833771, 1.8945975106804032], [1.8736490375236603], [1.9344053995563166], [1.9234822409954793], [1.9163696446809915]] Relaxation Volume Fits By Size: [[7.13447105017064, -107.66587906642232], [-44.33024714804735], [-228.02108483381804], [-194.99599776332636], [-173.49176789474367]] [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" 1.9053718682499017 "source-unit" "eV" "source-std-uncert-value" 0.001019928738969611 } "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" 3.201741477466417 "source-unit" "angstrom" } "host-b" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "host-c" { "source-value" 5.206785016543366 "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" 6.360141795379936 "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" 3.201741477466417 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.206785016543366 "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" 1.8945975106804032 "source-unit" "eV" "source-std-uncert-value" 0.03982095266803208 } "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" 3.201741477466417 "source-unit" "angstrom" } "host-b" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "host-c" { "source-value" 5.206785016543366 "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" 6.360141795379936 "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" 3.201741477466417 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.206785016543366 "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" -107.66587906642232 "source-unit" "angstrom^3" "source-std-uncert-value" 120.35986095305728 } "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" 3.201741477466417 "source-unit" "angstrom" } "host-b" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "host-c" { "source-value" 5.206785016543366 "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" ] } } ]