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: Ge diamond SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 [5.775043770670891] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[17.32513131 0. 0. ] [ 0. 17.32513131 0. ] [ 0. 0. 17.32513131]] Unrelaxed Cell Vector: [17.325131312012672, 0.0, 17.325131312012672, 0.0, 0.0, 17.325131312012672] Unrelaxed Cell Energy: -970.5037623652491 Energy of Unrelaxed Cell With Vacancy: -970.5037623652491 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:12 -964.549329* 0.2215 FIRE: 1 18:35:12 -964.552954* 0.2170 FIRE: 2 18:35:12 -964.559449* 0.2081 FIRE: 3 18:35:12 -964.567644* 0.1947 FIRE: 4 18:35:12 -964.576435* 0.1773 FIRE: 5 18:35:12 -964.585103* 0.1563 FIRE: 6 18:35:12 -964.593283* 0.1329 FIRE: 7 18:35:12 -964.600726* 0.1081 FIRE: 8 18:35:12 -964.607822* 0.0806 FIRE: 9 18:35:12 -964.614141* 0.0513 FIRE: 10 18:35:13 -964.619493* 0.0488 FIRE: 11 18:35:13 -964.623766* 0.0387 FIRE: 12 18:35:13 -964.627167* 0.0236 FIRE: 13 18:35:13 -964.628706* 0.0244 FIRE: 14 18:35:13 -964.628992* 0.0223 FIRE: 15 18:35:13 -964.629506* 0.0203 FIRE: 16 18:35:13 -964.630159* 0.0196 FIRE: 17 18:35:13 -964.630856* 0.0187 FIRE: 18 18:35:13 -964.631532* 0.0175 FIRE: 19 18:35:13 -964.632153* 0.0171 FIRE: 20 18:35:13 -964.632697* 0.0156 FIRE: 21 18:35:13 -964.633176* 0.0115 FIRE: 22 18:35:13 -964.633501* 0.0065 FIRE: 23 18:35:13 -964.633597* 0.0066 FIRE: 24 18:35:13 -964.633605* 0.0062 FIRE: 25 18:35:13 -964.633621* 0.0058 FIRE: 26 18:35:13 -964.633641* 0.0052 FIRE: 27 18:35:13 -964.633663* 0.0045 FIRE: 28 18:35:13 -964.633684* 0.0038 FIRE: 29 18:35:13 -964.633702* 0.0029 FIRE: 30 18:35:13 -964.633717* 0.0028 FIRE: 31 18:35:13 -964.633729* 0.0027 FIRE: 32 18:35:13 -964.633739* 0.0030 FIRE: 33 18:35:14 -964.633746* 0.0030 FIRE: 34 18:35:14 -964.633750* 0.0022 FIRE: 35 18:35:14 -964.633750* 0.0016 FIRE: 36 18:35:14 -964.633751* 0.0016 FIRE: 37 18:35:14 -964.633752* 0.0015 FIRE: 38 18:35:14 -964.633753* 0.0015 FIRE: 39 18:35:14 -964.633755* 0.0014 FIRE: 40 18:35:14 -964.633757* 0.0013 FIRE: 41 18:35:14 -964.633759* 0.0012 FIRE: 42 18:35:14 -964.633761* 0.0011 FIRE: 43 18:35:14 -964.633763* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.375772 Iterations: 505 Function evaluations: 859 Current VFE: 1.3757717018019093 Energy of Supercell: -970.5037623652491 Unrelaxed Cell Volume: 5200.3144461389 Current Relaxed Cell Volume: 5194.963043672093 Current Relaxation Volume: 5.351402466807485 Current Cell: [[ 1.73191864e+01 0.00000000e+00 0.00000000e+00] [-9.38965230e-08 1.73191865e+01 0.00000000e+00] [ 1.33619404e-07 -4.59892011e-08 1.73191865e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:28 -964.634918* 0.0057 FIRE: 1 18:36:28 -964.634920* 0.0055 FIRE: 2 18:36:28 -964.634923* 0.0051 FIRE: 3 18:36:28 -964.634928* 0.0046 FIRE: 4 18:36:28 -964.634932* 0.0040 FIRE: 5 18:36:28 -964.634937* 0.0033 FIRE: 6 18:36:28 -964.634942* 0.0027 FIRE: 7 18:36:29 -964.634947* 0.0022 FIRE: 8 18:36:29 -964.634952* 0.0018 FIRE: 9 18:36:29 -964.634957* 0.0015 FIRE: 10 18:36:29 -964.634962* 0.0012 FIRE: 11 18:36:29 -964.634966* 0.0008 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.375723 Iterations: 159 Function evaluations: 354 Current VFE: 1.3757226938209897 Energy of Supercell: -970.5037623652491 Unrelaxed Cell Volume: 5200.3144461389 Current Relaxed Cell Volume: 5194.802852348256 Current Relaxation Volume: 5.5115937906439285 Current Cell: [[ 1.73190085e+01 0.00000000e+00 0.00000000e+00] [-9.65419984e-08 1.73190084e+01 0.00000000e+00] [ 1.31124890e-07 -4.71910999e-08 1.73190083e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:56 -964.634967* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.375723 Iterations: 116 Function evaluations: 272 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:21 -964.634967* 0.0010 FIRE: 1 18:37:21 -964.634967* 0.0009 FIRE: 2 18:37:21 -964.634967* 0.0009 FIRE: 3 18:37:21 -964.634967* 0.0008 FIRE: 4 18:37:21 -964.634968* 0.0007 FIRE: 5 18:37:21 -964.634968* 0.0006 FIRE: 6 18:37:22 -964.634968* 0.0005 FIRE: 7 18:37:22 -964.634968* 0.0005 FIRE: 8 18:37:22 -964.634969* 0.0004 FIRE: 9 18:37:22 -964.634969* 0.0004 FIRE: 10 18:37:22 -964.634969* 0.0004 FIRE: 11 18:37:22 -964.634969* 0.0004 FIRE: 12 18:37:22 -964.634970* 0.0002 FIRE: 13 18:37:22 -964.634970* 0.0001 FIRE: 14 18:37:22 -964.634970* 0.0001 FIRE: 15 18:37:22 -964.634970* 0.0001 FIRE: 16 18:37:22 -964.634970* 0.0001 FIRE: 17 18:37:23 -964.634970* 0.0001 FIRE: 18 18:37:23 -964.634970* 0.0001 FIRE: 19 18:37:23 -964.634970* 0.0000 FIRE: 20 18:37:23 -964.634970* 0.0000 Optimization terminated successfully. Current function value: 1.375720 Iterations: 186 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 1.375719717752304 Vacancy Formation Energy (unrelaxed): 1.4613599340149221 Unrelaxed Cell Volume: 5200.3144461389 Relaxed Cell Volume: 5194.802852348256 Relaxation Volume: 5.5115937906439285 Relaxed Cell Vector: [17.318959749484648, -9.835681635291965e-08, 17.318959675822185, 1.283926893488528e-07, -4.859141865151778e-08, 17.31895967487403] Unrelaxed Cell Vector: [17.325131312012672, 0.0, 17.325131312012672, 0.0, 0.0, 17.325131312012672] Relaxed Cell: [[ 1.73189597e+01 0.00000000e+00 0.00000000e+00] [-9.83568164e-08 1.73189597e+01 0.00000000e+00] [ 1.28392689e-07 -4.85914187e-08 1.73189597e+01]] Unrelaxed Cell: [[17.32513131 0. 0. ] [ 0. 17.32513131 0. ] [ 0. 0. 17.32513131]] Supercell Size: 4 Unrelaxed Cell: [[23.10017508 0. 0. ] [ 0. 23.10017508 0. ] [ 0. 0. 23.10017508]] Unrelaxed Cell Vector: [23.100175082683563, 0.0, 23.100175082683563, 0.0, 0.0, 23.100175082683563] Unrelaxed Cell Energy: -2300.4533626435677 Energy of Unrelaxed Cell With Vacancy: -2300.4533626435677 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:41 -2294.498930* 0.2215 FIRE: 1 18:37:41 -2294.502554* 0.2170 FIRE: 2 18:37:41 -2294.509049* 0.2081 FIRE: 3 18:37:41 -2294.517243* 0.1947 FIRE: 4 18:37:41 -2294.526033* 0.1773 FIRE: 5 18:37:41 -2294.534701* 0.1563 FIRE: 6 18:37:41 -2294.542886* 0.1329 FIRE: 7 18:37:42 -2294.550349* 0.1081 FIRE: 8 18:37:42 -2294.557495* 0.0806 FIRE: 9 18:37:42 -2294.563902* 0.0513 FIRE: 10 18:37:42 -2294.569331* 0.0487 FIRE: 11 18:37:42 -2294.573503* 0.0381 FIRE: 12 18:37:42 -2294.576440* 0.0235 FIRE: 13 18:37:42 -2294.577356* 0.0244 FIRE: 14 18:37:42 -2294.577676* 0.0224 FIRE: 15 18:37:42 -2294.578256* 0.0204 FIRE: 16 18:37:42 -2294.578998* 0.0199 FIRE: 17 18:37:42 -2294.579800* 0.0193 FIRE: 18 18:37:42 -2294.580587* 0.0184 FIRE: 19 18:37:42 -2294.581318* 0.0171 FIRE: 20 18:37:42 -2294.581966* 0.0157 FIRE: 21 18:37:43 -2294.582552* 0.0127 FIRE: 22 18:37:43 -2294.582988* 0.0086 FIRE: 23 18:37:43 -2294.583209* 0.0075 FIRE: 24 18:37:43 -2294.583231* 0.0069 FIRE: 25 18:37:43 -2294.583247* 0.0066 FIRE: 26 18:37:43 -2294.583278* 0.0058 FIRE: 27 18:37:43 -2294.583318* 0.0049 FIRE: 28 18:37:43 -2294.583364* 0.0050 FIRE: 29 18:37:43 -2294.583410* 0.0050 FIRE: 30 18:37:43 -2294.583454* 0.0050 FIRE: 31 18:37:43 -2294.583495* 0.0049 FIRE: 32 18:37:43 -2294.583536* 0.0047 FIRE: 33 18:37:43 -2294.583576* 0.0043 FIRE: 34 18:37:43 -2294.583613* 0.0037 FIRE: 35 18:37:44 -2294.583641* 0.0029 FIRE: 36 18:37:44 -2294.583652* 0.0017 FIRE: 37 18:37:44 -2294.583653* 0.0017 FIRE: 38 18:37:44 -2294.583654* 0.0017 FIRE: 39 18:37:44 -2294.583657* 0.0017 FIRE: 40 18:37:44 -2294.583659* 0.0016 FIRE: 41 18:37:44 -2294.583662* 0.0016 FIRE: 42 18:37:44 -2294.583665* 0.0015 FIRE: 43 18:37:44 -2294.583667* 0.0015 FIRE: 44 18:37:44 -2294.583670* 0.0014 FIRE: 45 18:37:44 -2294.583673* 0.0012 FIRE: 46 18:37:44 -2294.583676* 0.0011 FIRE: 47 18:37:44 -2294.583679* 0.0011 FIRE: 48 18:37:44 -2294.583682* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.376126 Iterations: 388 Function evaluations: 701 Current VFE: 1.3761255749377597 Energy of Supercell: -2300.4533626435677 Unrelaxed Cell Volume: 12326.671279736636 Current Relaxed Cell Volume: 12321.38294996311 Current Relaxation Volume: 5.288329773526129 Current Cell: [[ 2.30968707e+01 0.00000000e+00 0.00000000e+00] [-4.61653182e-07 2.30968713e+01 0.00000000e+00] [ 2.04473786e-07 2.64836138e-07 2.30968714e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:38:43 -2294.584164* 0.0030 FIRE: 1 18:38:43 -2294.584165* 0.0030 FIRE: 2 18:38:43 -2294.584167* 0.0029 FIRE: 3 18:38:44 -2294.584169* 0.0027 FIRE: 4 18:38:44 -2294.584172* 0.0025 FIRE: 5 18:38:44 -2294.584175* 0.0023 FIRE: 6 18:38:44 -2294.584178* 0.0022 FIRE: 7 18:38:44 -2294.584182* 0.0020 FIRE: 8 18:38:44 -2294.584186* 0.0018 FIRE: 9 18:38:44 -2294.584191* 0.0016 FIRE: 10 18:38:45 -2294.584195* 0.0014 FIRE: 11 18:38:45 -2294.584199* 0.0010 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.376091 Iterations: 169 Function evaluations: 365 Current VFE: 1.3760905056701631 Energy of Supercell: -2300.4533626435677 Unrelaxed Cell Volume: 12326.671279736636 Current Relaxed Cell Volume: 12321.273297901633 Current Relaxation Volume: 5.39798183500352 Current Cell: [[ 2.30968028e+01 0.00000000e+00 0.00000000e+00] [-4.55872652e-07 2.30968025e+01 0.00000000e+00] [ 2.06670313e-07 2.71067993e-07 2.30968027e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:39:22 -2294.584199* 0.0010 FIRE: 1 18:39:22 -2294.584199* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.376090 Iterations: 119 Function evaluations: 282 Current VFE: 1.3760904168243542 Energy of Supercell: -2300.4533626435677 Unrelaxed Cell Volume: 12326.671279736636 Current Relaxed Cell Volume: 12321.272638813913 Current Relaxation Volume: 5.398640922723644 Current Cell: [[ 2.30968022e+01 0.00000000e+00 0.00000000e+00] [-4.56597568e-07 2.30968024e+01 0.00000000e+00] [ 2.15240817e-07 2.67026560e-07 2.30968021e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:39:43 -2294.584199* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.376090 Iterations: 114 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:40:02 -2294.584199* 0.0010 FIRE: 1 18:40:02 -2294.584199* 0.0009 FIRE: 2 18:40:02 -2294.584199* 0.0009 FIRE: 3 18:40:02 -2294.584200* 0.0008 FIRE: 4 18:40:02 -2294.584200* 0.0008 FIRE: 5 18:40:02 -2294.584200* 0.0007 FIRE: 6 18:40:02 -2294.584201* 0.0006 FIRE: 7 18:40:03 -2294.584201* 0.0006 FIRE: 8 18:40:03 -2294.584201* 0.0005 FIRE: 9 18:40:03 -2294.584202* 0.0005 FIRE: 10 18:40:03 -2294.584202* 0.0004 FIRE: 11 18:40:03 -2294.584203* 0.0003 FIRE: 12 18:40:03 -2294.584203* 0.0002 FIRE: 13 18:40:03 -2294.584203* 0.0000 FIRE: 14 18:40:03 -2294.584203* 0.0000 FIRE: 15 18:40:03 -2294.584203* 0.0000 FIRE: 16 18:40:03 -2294.584203* 0.0000 FIRE: 17 18:40:03 -2294.584203* 0.0000 FIRE: 18 18:40:03 -2294.584203* 0.0000 FIRE: 19 18:40:03 -2294.584203* 0.0000 FIRE: 20 18:40:03 -2294.584203* 0.0000 Optimization terminated successfully. Current function value: 1.376087 Iterations: 173 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 1.3760865302401726 Vacancy Formation Energy (unrelaxed): 1.461359934014581 Unrelaxed Cell Volume: 12326.671279736636 Relaxed Cell Volume: 12321.272638813913 Relaxation Volume: 5.398640922723644 Relaxed Cell Vector: [23.096771836746953, -4.705122553470443e-07, 23.096771415279512, 2.1812933398722307e-07, 2.7314023663549375e-07, 23.096771268617807] Unrelaxed Cell Vector: [23.100175082683563, 0.0, 23.100175082683563, 0.0, 0.0, 23.100175082683563] Relaxed Cell: [[ 2.30967718e+01 0.00000000e+00 0.00000000e+00] [-4.70512255e-07 2.30967714e+01 0.00000000e+00] [ 2.18129334e-07 2.73140237e-07 2.30967713e+01]] Unrelaxed Cell: [[23.10017508 0. 0. ] [ 0. 23.10017508 0. ] [ 0. 0. 23.10017508]] Supercell Size: 5 Unrelaxed Cell: [[28.87521885 0. 0. ] [ 0. 28.87521885 0. ] [ 0. 0. 28.87521885]] Unrelaxed Cell Vector: [28.875218853354454, 0.0, 28.875218853354454, 0.0, 0.0, 28.875218853354454] Unrelaxed Cell Energy: -4493.07297391318 Energy of Unrelaxed Cell With Vacancy: -4493.07297391318 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:40:34 -4487.118541* 0.2215 FIRE: 1 18:40:35 -4487.122166* 0.2170 FIRE: 2 18:40:35 -4487.128660* 0.2081 FIRE: 3 18:40:35 -4487.136855* 0.1947 FIRE: 4 18:40:35 -4487.145644* 0.1773 FIRE: 5 18:40:35 -4487.154312* 0.1563 FIRE: 6 18:40:35 -4487.162498* 0.1329 FIRE: 7 18:40:35 -4487.169960* 0.1081 FIRE: 8 18:40:35 -4487.177106* 0.0806 FIRE: 9 18:40:36 -4487.183514* 0.0513 FIRE: 10 18:40:36 -4487.188946* 0.0487 FIRE: 11 18:40:36 -4487.193134* 0.0381 FIRE: 12 18:40:36 -4487.196115* 0.0235 FIRE: 13 18:40:36 -4487.197074* 0.0245 FIRE: 14 18:40:36 -4487.197383* 0.0224 FIRE: 15 18:40:36 -4487.197941* 0.0204 FIRE: 16 18:40:37 -4487.198651* 0.0199 FIRE: 17 18:40:37 -4487.199412* 0.0193 FIRE: 18 18:40:37 -4487.200153* 0.0184 FIRE: 19 18:40:37 -4487.200839* 0.0171 FIRE: 20 18:40:37 -4487.201452* 0.0157 FIRE: 21 18:40:37 -4487.202021* 0.0127 FIRE: 22 18:40:37 -4487.202474* 0.0087 FIRE: 23 18:40:37 -4487.202751* 0.0074 FIRE: 24 18:40:38 -4487.202854* 0.0069 FIRE: 25 18:40:38 -4487.202870* 0.0065 FIRE: 26 18:40:38 -4487.202900* 0.0057 FIRE: 27 18:40:38 -4487.202939* 0.0048 FIRE: 28 18:40:38 -4487.202983* 0.0045 FIRE: 29 18:40:38 -4487.203026* 0.0046 FIRE: 30 18:40:38 -4487.203068* 0.0046 FIRE: 31 18:40:39 -4487.203107* 0.0046 FIRE: 32 18:40:39 -4487.203146* 0.0044 FIRE: 33 18:40:39 -4487.203187* 0.0043 FIRE: 34 18:40:39 -4487.203228* 0.0034 FIRE: 35 18:40:39 -4487.203263* 0.0026 FIRE: 36 18:40:39 -4487.203288* 0.0016 FIRE: 37 18:40:39 -4487.203305* 0.0028 FIRE: 38 18:40:40 -4487.203322* 0.0034 FIRE: 39 18:40:40 -4487.203341* 0.0026 FIRE: 40 18:40:40 -4487.203359* 0.0038 FIRE: 41 18:40:40 -4487.203375* 0.0039 FIRE: 42 18:40:40 -4487.203395* 0.0021 FIRE: 43 18:40:40 -4487.203404* 0.0016 FIRE: 44 18:40:40 -4487.203405* 0.0014 FIRE: 45 18:40:40 -4487.203408* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.376236 Iterations: 405 Function evaluations: 707 Current VFE: 1.3762359408583507 Energy of Supercell: -4493.07297391318 Unrelaxed Cell Volume: 24075.529843235636 Current Relaxed Cell Volume: 24070.149185870676 Current Relaxation Volume: 5.380657364959916 Current Cell: [[ 2.88730676e+01 0.00000000e+00 0.00000000e+00] [ 2.76999696e-07 2.88730675e+01 0.00000000e+00] [ 2.15126990e-08 -5.73968165e-07 2.88730677e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:42:19 -4487.203665* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.376236 Iterations: 96 Function evaluations: 243 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:42:53 -4487.203665* 0.0009 FIRE: 1 18:42:53 -4487.203666* 0.0009 FIRE: 2 18:42:53 -4487.203668* 0.0009 FIRE: 3 18:42:53 -4487.203670* 0.0009 FIRE: 4 18:42:53 -4487.203672* 0.0008 FIRE: 5 18:42:54 -4487.203675* 0.0008 FIRE: 6 18:42:54 -4487.203677* 0.0007 FIRE: 7 18:42:54 -4487.203678* 0.0007 FIRE: 8 18:42:54 -4487.203680* 0.0005 FIRE: 9 18:42:54 -4487.203681* 0.0004 FIRE: 10 18:42:54 -4487.203681* 0.0003 FIRE: 11 18:42:54 -4487.203682* 0.0002 FIRE: 12 18:42:55 -4487.203682* 0.0002 FIRE: 13 18:42:55 -4487.203682* 0.0002 FIRE: 14 18:42:55 -4487.203682* 0.0002 FIRE: 15 18:42:55 -4487.203682* 0.0001 FIRE: 16 18:42:55 -4487.203682* 0.0001 FIRE: 17 18:42:55 -4487.203683* 0.0001 FIRE: 18 18:42:55 -4487.203683* 0.0001 FIRE: 19 18:42:55 -4487.203683* 0.0001 FIRE: 20 18:42:56 -4487.203683* 0.0001 Optimization terminated successfully. Current function value: 1.376218 Iterations: 184 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 1.3762178368342575 Vacancy Formation Energy (unrelaxed): 1.4613599340164 Unrelaxed Cell Volume: 24075.529843235636 Relaxed Cell Volume: 24070.149185870676 Relaxation Volume: 5.380657364959916 Relaxed Cell Vector: [28.873055469436125, 2.816310061041904e-07, 28.873055010823705, 2.1930095079706924e-08, -5.870630021246469e-07, 28.873055382042402] Unrelaxed Cell Vector: [28.875218853354454, 0.0, 28.875218853354454, 0.0, 0.0, 28.875218853354454] Relaxed Cell: [[ 2.88730555e+01 0.00000000e+00 0.00000000e+00] [ 2.81631006e-07 2.88730550e+01 0.00000000e+00] [ 2.19300951e-08 -5.87063002e-07 2.88730554e+01]] Unrelaxed Cell: [[28.87521885 0. 0. ] [ 0. 28.87521885 0. ] [ 0. 0. 28.87521885]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [1.4613599340149221, 1.461359934014581, 1.4613599340164] Formation Energy By Size: [1.375719717752304, 1.3760865302401726, 1.3762178368342575] Relaxation Volume By Size: [5.5115937906439285, 5.398640922723644, 5.380657364959916] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [1.46135993 1.46135993] Fitting Results: (array([1.46135993e+00, 1.59267160e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [1.37571972 1.37608653] Fitting Results: (array([ 1.3763542 , -0.01713113]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [5.51159379 5.39864092] Fitting Results: (array([5.31621586, 5.27520421]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.46135993 1.46135993] Fitting Results: (array([ 1.46135993e+00, -2.38530510e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.37608653 1.37621784] Fitting Results: (array([ 1.3763556 , -0.01722054]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.39864092 5.38065736] Fitting Results: (array([5.36178937, 2.35849938]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [1.46135993 1.46135993 1.46135993] Fitting Results: (array([ 1.46135993e+00, -3.63896106e-11]), array([1.26956555e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [1.37571972 1.37608653 1.37621784] Fitting Results: (array([ 1.3763548 , -0.01714951]), array([1.56685797e-13]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [5.51159379 5.39864092 5.38065736] Fitting Results: (array([5.33575412, 4.67557206]), array([0.00016677]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [1.46135993 1.46135993 1.46135993] Fitting Results: (array([ 1.46135993e+00, -1.07807275e-09, 2.77563812e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [1.37571972 1.37608653 1.37621784] Fitting Results: (array([ 1.37635640e+00, -1.75154654e-02, 9.75102100e-04]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [5.51159379 5.39864092 5.38065736] Fitting Results: (array([ 5.38786494, -7.26338474, 31.81219138]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [1.46135993 1.46135993 1.46135993] Fitting Results: (array([ 1.46135993e+00, -6.00885695e-10, 4.20792233e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [1.37571972 1.37608653 1.37621784] Fitting Results: (array([ 1.37635615, -0.01734783, 0.00147827]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [5.51159379 5.39864092 5.38065736] Fitting Results: (array([ 5.37957835, -1.79424009, 48.22791192]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [1.46135993 1.46135993 1.46135993] Fitting Results: (array([ 1.46135993e+00, -4.45608853e-10, 8.76414266e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [1.37571972 1.37608653 1.37621784] Fitting Results: (array([ 1.37635599, -0.01729328, 0.00307891]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [5.51159379 5.39864092 5.38065736] Fitting Results: (array([ 5.37434534e+00, -1.45785473e-02, 1.00447743e+02]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[1.4613599340143313, 1.4613599340183074], [1.4613599340160377], [1.4613599340205838], [1.4613599340198606], [1.4613599340194041]] Formation Energy Fits By Size: [[1.3763542042178056, 1.3763556011296902], [1.3763548031013861], [1.376356400393707], [1.3763561463947227], [1.3763559859931693]] Relaxation Volume Fits By Size: [[5.316215856943973, 5.361789369929116], [5.33575411764077], [5.387864936637115], [5.379578353833322], [5.37434533779237]] [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" 1.4613599340183074 "source-unit" "eV" "source-std-uncert-value" 1.8104024093190816e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-b" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-c" { "source-value" 5.775043770670891 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.493072973913202 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.775043770670891 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "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" 1.3763556011296902 "source-unit" "eV" "source-std-uncert-value" 1.8121658625393473e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-b" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-c" { "source-value" 5.775043770670891 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.493072973913202 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.775043770670891 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.361789369929116 "source-unit" "angstrom^3" "source-std-uncert-value" 0.040309727450172216 } "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" [ "diamond" ] } "host-a" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-b" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-c" { "source-value" 5.775043770670891 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } } ]