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: Mg hcp EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 [3.195999999444588, 5.187110842497021] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.98 0. 0. ] [-7.99 13.83908595 0. ] [ 0. 0. 25.93555421]] Unrelaxed Cell Vector: [15.97999999722294, -7.98999999861147, 13.839085950070324, 0.0, 0.0, 25.935554212485105] Unrelaxed Cell Energy: -377.5002905558372 Energy of Unrelaxed Cell With Vacancy: -377.5002905558372 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:36 -375.108994* 0.0668 FIRE: 1 13:31:36 -375.109432* 0.0652 FIRE: 2 13:31:36 -375.110266* 0.0618 FIRE: 3 13:31:37 -375.111419* 0.0570 FIRE: 4 13:31:37 -375.112788* 0.0507 FIRE: 5 13:31:37 -375.114250* 0.0433 FIRE: 6 13:31:37 -375.115685* 0.0350 FIRE: 7 13:31:37 -375.116980* 0.0260 FIRE: 8 13:31:37 -375.118147* 0.0158 FIRE: 9 13:31:37 -375.119032* 0.0114 FIRE: 10 13:31:37 -375.119512* 0.0099 FIRE: 11 13:31:37 -375.119549* 0.0149 FIRE: 12 13:31:37 -375.119566* 0.0146 FIRE: 13 13:31:37 -375.119598* 0.0141 FIRE: 14 13:31:37 -375.119645* 0.0133 FIRE: 15 13:31:37 -375.119701* 0.0123 FIRE: 16 13:31:37 -375.119764* 0.0111 FIRE: 17 13:31:37 -375.119829* 0.0097 FIRE: 18 13:31:37 -375.119893* 0.0081 FIRE: 19 13:31:37 -375.119956* 0.0063 FIRE: 20 13:31:37 -375.120012* 0.0041 FIRE: 21 13:31:37 -375.120055* 0.0024 FIRE: 22 13:31:37 -375.120076* 0.0018 FIRE: 23 13:31:37 -375.120077* 0.0032 FIRE: 24 13:31:37 -375.120077* 0.0032 FIRE: 25 13:31:37 -375.120079* 0.0031 FIRE: 26 13:31:37 -375.120082* 0.0030 FIRE: 27 13:31:37 -375.120085* 0.0028 FIRE: 28 13:31:37 -375.120089* 0.0026 FIRE: 29 13:31:37 -375.120094* 0.0024 FIRE: 30 13:31:37 -375.120098* 0.0021 FIRE: 31 13:31:37 -375.120103* 0.0018 FIRE: 32 13:31:37 -375.120109* 0.0014 FIRE: 33 13:31:37 -375.120114* 0.0010 FIRE: 34 13:31:37 -375.120119* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.870000 Iterations: 312 Function evaluations: 576 Current VFE: 0.8699995877844344 Energy of Supercell: -377.5002905558372 Unrelaxed Cell Volume: 5735.61133427369 Current Relaxed Cell Volume: 5732.713578883528 Current Relaxation Volume: 2.897755390162274 Current Cell: [[ 1.59768805e+01 0.00000000e+00 0.00000000e+00] [-7.98844039e+00 1.38363838e+01 0.00000000e+00] [ 2.09784490e-05 6.66616971e-06 2.59325758e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:40 -375.120290* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.870000 Iterations: 263 Function evaluations: 493 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:42 -375.120290* 0.0010 FIRE: 1 13:31:42 -375.120290* 0.0010 FIRE: 2 13:31:42 -375.120291* 0.0009 FIRE: 3 13:31:42 -375.120293* 0.0009 FIRE: 4 13:31:42 -375.120294* 0.0009 FIRE: 5 13:31:42 -375.120296* 0.0009 FIRE: 6 13:31:42 -375.120299* 0.0008 FIRE: 7 13:31:42 -375.120301* 0.0008 FIRE: 8 13:31:42 -375.120304* 0.0007 FIRE: 9 13:31:42 -375.120307* 0.0007 FIRE: 10 13:31:42 -375.120311* 0.0006 FIRE: 11 13:31:42 -375.120315* 0.0005 FIRE: 12 13:31:42 -375.120319* 0.0004 FIRE: 13 13:31:42 -375.120322* 0.0003 FIRE: 14 13:31:42 -375.120324* 0.0002 FIRE: 15 13:31:42 -375.120326* 0.0001 FIRE: 16 13:31:42 -375.120325* 0.0001 FIRE: 17 13:31:42 -375.120325* 0.0001 FIRE: 18 13:31:42 -375.120325* 0.0001 FIRE: 19 13:31:42 -375.120325* 0.0001 FIRE: 20 13:31:42 -375.120325* 0.0001 Optimization terminated successfully. Current function value: 0.869964 Iterations: 234 Function evaluations: 524 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8699643057893809 Vacancy Formation Energy (unrelaxed): 0.8812954831433331 Unrelaxed Cell Volume: 5735.61133427369 Relaxed Cell Volume: 5732.713578883528 Relaxation Volume: 2.897755390162274 Relaxed Cell Vector: [15.976874560171783, -7.988437062220621, 13.836378694925127, 2.0806807450992215e-05, 6.849367462586392e-06, 25.932490612095336] Unrelaxed Cell Vector: [15.97999999722294, -7.98999999861147, 13.839085950070324, 0.0, 0.0, 25.935554212485105] Relaxed Cell: [[ 1.59768746e+01 0.00000000e+00 0.00000000e+00] [-7.98843706e+00 1.38363787e+01 0.00000000e+00] [ 2.08068075e-05 6.84936746e-06 2.59324906e+01]] Unrelaxed Cell: [[15.98 0. 0. ] [-7.99 13.83908595 0. ] [ 0. 0. 25.93555421]] Supercell Size: 6 Unrelaxed Cell: [[19.176 0. 0. ] [-9.588 16.60690314 0. ] [ 0. 0. 31.12266505]] Unrelaxed Cell Vector: [19.175999996667528, -9.587999998333764, 16.60690314008439, 0.0, 0.0, 31.12266505498213] Unrelaxed Cell Energy: -652.3205020804567 Energy of Unrelaxed Cell With Vacancy: -652.3205020804567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:44 -649.929205* 0.0668 FIRE: 1 13:31:44 -649.929643* 0.0652 FIRE: 2 13:31:44 -649.930478* 0.0618 FIRE: 3 13:31:44 -649.931633* 0.0570 FIRE: 4 13:31:44 -649.933003* 0.0507 FIRE: 5 13:31:44 -649.934469* 0.0433 FIRE: 6 13:31:44 -649.935910* 0.0350 FIRE: 7 13:31:44 -649.937215* 0.0260 FIRE: 8 13:31:44 -649.938398* 0.0159 FIRE: 9 13:31:44 -649.939312* 0.0114 FIRE: 10 13:31:44 -649.939840* 0.0099 FIRE: 11 13:31:44 -649.939950* 0.0145 FIRE: 12 13:31:44 -649.939968* 0.0143 FIRE: 13 13:31:44 -649.940003* 0.0137 FIRE: 14 13:31:44 -649.940053* 0.0130 FIRE: 15 13:31:44 -649.940115* 0.0119 FIRE: 16 13:31:44 -649.940183* 0.0107 FIRE: 17 13:31:44 -649.940255* 0.0093 FIRE: 18 13:31:44 -649.940324* 0.0077 FIRE: 19 13:31:44 -649.940394* 0.0058 FIRE: 20 13:31:44 -649.940458* 0.0037 FIRE: 21 13:31:44 -649.940506* 0.0025 FIRE: 22 13:31:44 -649.940533* 0.0020 FIRE: 23 13:31:44 -649.940538* 0.0036 FIRE: 24 13:31:44 -649.940539* 0.0036 FIRE: 25 13:31:44 -649.940541* 0.0035 FIRE: 26 13:31:44 -649.940544* 0.0033 FIRE: 27 13:31:44 -649.940548* 0.0032 FIRE: 28 13:31:44 -649.940552* 0.0030 FIRE: 29 13:31:44 -649.940557* 0.0027 FIRE: 30 13:31:44 -649.940562* 0.0024 FIRE: 31 13:31:44 -649.940568* 0.0021 FIRE: 32 13:31:44 -649.940574* 0.0017 FIRE: 33 13:31:44 -649.940580* 0.0012 FIRE: 34 13:31:44 -649.940585* 0.0008 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.869816 Iterations: 337 Function evaluations: 619 Current VFE: 0.86981584020225 Energy of Supercell: -652.3205020804567 Unrelaxed Cell Volume: 9911.136385624945 Current Relaxed Cell Volume: 9908.235128329556 Current Relaxation Volume: 2.9012572953888593 Current Cell: [[ 1.91738245e+01 0.00000000e+00 0.00000000e+00] [-9.58691150e+00 1.66050205e+01 0.00000000e+00] [-1.88642995e-05 6.90805125e-05 3.11206128e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:48 -649.940685* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.869816 Iterations: 208 Function evaluations: 430 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:51 -649.940685* 0.0008 FIRE: 1 13:31:51 -649.940686* 0.0008 FIRE: 2 13:31:51 -649.940687* 0.0008 FIRE: 3 13:31:51 -649.940688* 0.0007 FIRE: 4 13:31:51 -649.940690* 0.0007 FIRE: 5 13:31:51 -649.940693* 0.0007 FIRE: 6 13:31:51 -649.940695* 0.0007 FIRE: 7 13:31:51 -649.940698* 0.0006 FIRE: 8 13:31:51 -649.940701* 0.0006 FIRE: 9 13:31:51 -649.940705* 0.0005 FIRE: 10 13:31:51 -649.940709* 0.0005 FIRE: 11 13:31:51 -649.940713* 0.0004 FIRE: 12 13:31:51 -649.940717* 0.0004 FIRE: 13 13:31:51 -649.940721* 0.0004 FIRE: 14 13:31:51 -649.940725* 0.0003 FIRE: 15 13:31:51 -649.940727* 0.0003 FIRE: 16 13:31:51 -649.940728* 0.0004 FIRE: 17 13:31:51 -649.940728* 0.0003 FIRE: 18 13:31:51 -649.940728* 0.0003 FIRE: 19 13:31:51 -649.940728* 0.0003 FIRE: 20 13:31:51 -649.940728* 0.0003 Optimization terminated successfully. Current function value: 0.869772 Iterations: 319 Function evaluations: 635 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8697724324050569 Vacancy Formation Energy (unrelaxed): 0.881295483143731 Unrelaxed Cell Volume: 9911.136385624945 Relaxed Cell Volume: 9908.235128329556 Relaxation Volume: 2.9012572953888593 Relaxed Cell Vector: [19.173811768050143, -9.586906330916754, 16.605008007614607, -2.488412993110466e-05, 1.994240712004573e-06, 31.120566174036593] Unrelaxed Cell Vector: [19.175999996667528, -9.587999998333764, 16.60690314008439, 0.0, 0.0, 31.12266505498213] Relaxed Cell: [[ 1.91738118e+01 0.00000000e+00 0.00000000e+00] [-9.58690633e+00 1.66050080e+01 0.00000000e+00] [-2.48841299e-05 1.99424071e-06 3.11205662e+01]] Unrelaxed Cell: [[19.176 0. 0. ] [-9.588 16.60690314 0. ] [ 0. 0. 31.12266505]] Supercell Size: 7 Unrelaxed Cell: [[ 22.372 0. 0. ] [-11.186 19.37472033 0. ] [ 0. 0. 36.3097759 ]] Unrelaxed Cell Vector: [22.371999996112116, -11.185999998056058, 19.374720330098455, 0.0, 0.0, 36.30977589747915] Unrelaxed Cell Energy: -1035.8607972852117 Energy of Unrelaxed Cell With Vacancy: -1035.8607972852117 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:55 -1033.469501* 0.0668 FIRE: 1 13:31:55 -1033.469938* 0.0652 FIRE: 2 13:31:55 -1033.470773* 0.0618 FIRE: 3 13:31:55 -1033.471928* 0.0570 FIRE: 4 13:31:55 -1033.473299* 0.0507 FIRE: 5 13:31:55 -1033.474765* 0.0433 FIRE: 6 13:31:55 -1033.476207* 0.0350 FIRE: 7 13:31:55 -1033.477513* 0.0260 FIRE: 8 13:31:55 -1033.478699* 0.0159 FIRE: 9 13:31:55 -1033.479619* 0.0114 FIRE: 10 13:31:55 -1033.480157* 0.0099 FIRE: 11 13:31:55 -1033.480285* 0.0145 FIRE: 12 13:31:55 -1033.480304* 0.0142 FIRE: 13 13:31:55 -1033.480341* 0.0137 FIRE: 14 13:31:55 -1033.480393* 0.0129 FIRE: 15 13:31:55 -1033.480457* 0.0119 FIRE: 16 13:31:55 -1033.480528* 0.0107 FIRE: 17 13:31:55 -1033.480603* 0.0092 FIRE: 18 13:31:55 -1033.480677* 0.0077 FIRE: 19 13:31:55 -1033.480751* 0.0058 FIRE: 20 13:31:55 -1033.480820* 0.0036 FIRE: 21 13:31:55 -1033.480876* 0.0028 FIRE: 22 13:31:55 -1033.480910* 0.0023 FIRE: 23 13:31:55 -1033.480923* 0.0037 FIRE: 24 13:31:55 -1033.480924* 0.0036 FIRE: 25 13:31:55 -1033.480927* 0.0035 FIRE: 26 13:31:55 -1033.480930* 0.0034 FIRE: 27 13:31:55 -1033.480934* 0.0032 FIRE: 28 13:31:55 -1033.480939* 0.0030 FIRE: 29 13:31:55 -1033.480944* 0.0028 FIRE: 30 13:31:55 -1033.480950* 0.0025 FIRE: 31 13:31:55 -1033.480957* 0.0022 FIRE: 32 13:31:55 -1033.480964* 0.0017 FIRE: 33 13:31:55 -1033.480971* 0.0013 FIRE: 34 13:31:55 -1033.480979* 0.0011 FIRE: 35 13:31:55 -1033.480986* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.869748 Iterations: 265 Function evaluations: 529 Current VFE: 0.8697475451103855 Energy of Supercell: -1035.8607972852117 Unrelaxed Cell Volume: 15738.51750124702 Current Relaxed Cell Volume: 15735.615013644861 Current Relaxation Volume: 2.9024876021594537 Current Cell: [[ 2.23704007e+01 0.00000000e+00 0.00000000e+00] [-1.11851994e+01 1.93733354e+01 0.00000000e+00] [ 5.58371829e-05 5.77243715e-05 3.63082705e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:00 -1033.481049* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.869748 Iterations: 252 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:05 -1033.481049* 0.0010 FIRE: 1 13:32:05 -1033.481049* 0.0010 FIRE: 2 13:32:05 -1033.481050* 0.0010 FIRE: 3 13:32:05 -1033.481052* 0.0010 FIRE: 4 13:32:05 -1033.481055* 0.0010 FIRE: 5 13:32:05 -1033.481057* 0.0009 FIRE: 6 13:32:05 -1033.481061* 0.0009 FIRE: 7 13:32:05 -1033.481064* 0.0009 FIRE: 8 13:32:05 -1033.481068* 0.0008 FIRE: 9 13:32:05 -1033.481073* 0.0008 FIRE: 10 13:32:05 -1033.481077* 0.0007 FIRE: 11 13:32:05 -1033.481083* 0.0005 FIRE: 12 13:32:05 -1033.481088* 0.0004 FIRE: 13 13:32:05 -1033.481092* 0.0003 FIRE: 14 13:32:05 -1033.481096* 0.0003 FIRE: 15 13:32:05 -1033.481098* 0.0003 FIRE: 16 13:32:05 -1033.481099* 0.0004 FIRE: 17 13:32:05 -1033.481099* 0.0004 FIRE: 18 13:32:05 -1033.481099* 0.0004 FIRE: 19 13:32:05 -1033.481099* 0.0004 FIRE: 20 13:32:05 -1033.481099* 0.0003 Optimization terminated successfully. Current function value: 0.869697 Iterations: 222 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.8696967097644119 Vacancy Formation Energy (unrelaxed): 0.8812954831444131 Unrelaxed Cell Volume: 15738.51750124702 Relaxed Cell Volume: 15735.615013644861 Relaxation Volume: 2.9024876021594537 Relaxed Cell Vector: [22.3703857296576, -11.185192311338406, 19.373321424949655, 5.721665363280397e-05, 5.738592528702501e-05, 36.308248392181504] Unrelaxed Cell Vector: [22.371999996112116, -11.185999998056058, 19.374720330098455, 0.0, 0.0, 36.30977589747915] Relaxed Cell: [[ 2.23703857e+01 0.00000000e+00 0.00000000e+00] [-1.11851923e+01 1.93733214e+01 0.00000000e+00] [ 5.72166536e-05 5.73859253e-05 3.63082484e+01]] Unrelaxed Cell: [[ 22.372 0. 0. ] [-11.186 19.37472033 0. ] [ 0. 0. 36.3097759 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8812954831433331, 0.881295483143731, 0.8812954831444131] Formation Energy By Size: [0.8699643057893809, 0.8697724324050569, 0.8696967097644119] Relaxation Volume By Size: [2.897755390162274, 2.9012572953888593, 2.9024876021594537] [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: [0.88129548 0.88129548] Fitting Results: (array([ 8.81295483e-01, -1.18093382e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.86996431 0.86977243] Fitting Results: (array([0.86950887, 0.05692947]), 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: [2.89775539 2.9012573 ] Fitting Results: (array([ 2.9060676 , -1.03902683]), 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: [0.88129548 0.88129548] Fitting Results: (array([ 8.81295483e-01, -3.97886490e-10]), 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: [0.86977243 0.86969671] Fitting Results: (array([0.86956792, 0.04417432]), 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: [2.9012573 2.9024876] Fitting Results: (array([ 2.90458009, -0.71772416]), 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: [0.88129548 0.88129548 0.88129548] Fitting Results: (array([ 8.81295483e-01, -1.99301813e-10]), array([6.51119091e-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: [0.86996431 0.86977243 0.86969671] Fitting Results: (array([0.86953534, 0.05322711]), array([1.35253152e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.89775539 2.9012573 2.9024876 ] Fitting Results: (array([ 2.90540076, -0.94576423]), array([8.58233387e-08]), 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: [0.88129548 0.88129548 0.88129548] Fitting Results: (array([ 8.81295483e-01, -1.89889909e-09, 7.24540674e-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: [0.86996431 0.86977243 0.86969671] Fitting Results: (array([ 0.86962983, -0.02423504, 0.33022219]), 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: [2.89775539 2.9012573 2.9024876 ] Fitting Results: (array([ 2.9030206 , 1.00551092, -8.31831302]), 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: [0.88129548 0.88129548 0.88129548] Fitting Results: (array([ 8.81295483e-01, -1.08263072e-09, 1.69850911e-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: [0.86996431 0.86977243 0.86969671] Fitting Results: (array([0.86961284, 0.01296783, 0.77412548]), 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: [2.89775539 2.9012573 2.9024876 ] Fitting Results: (array([ 2.90344852, 0.0683688 , -19.50025847]), 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: [0.88129548 0.88129548 0.88129548] Fitting Results: (array([ 8.81295483e-01, -8.13220852e-10, 5.50414014e-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: [0.86996431 0.86977243 0.86969671] Fitting Results: (array([0.86960178, 0.02524666, 2.50860894]), 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: [2.89775539 2.9012573 2.9024876 ] Fitting Results: (array([ 2.90372716, -0.24093551, -63.19198112]), 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: [[0.8812954831442779, 0.8812954831455732], [0.8812954831448586], [0.8812954831469313], [0.8812954831465586], [0.8812954831463164]] Formation Energy Fits By Size: [[0.8695088700639527, 0.8695679216511889], [0.8695353427471213], [0.8696298305732915], [0.8696128429612489], [0.869601781506256]] Relaxation Volume Fits By Size: [[2.906067604766038, 2.9045800924149536], [2.905400756591035], [2.9030206036597836], [2.9034485224323583], [2.9037271610209836]] [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" 0.8812954831455732 "source-unit" "eV" "source-std-uncert-value" 5.083534597360996e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.195999999444588 "source-unit" "angstrom" } "host-b" { "source-value" 3.1959999994445876 "source-unit" "angstrom" } "host-c" { "source-value" 5.187110842497021 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5100011622233416 "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" 3.195999999444588 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1959999994445876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.187110842497021 "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" [ "Mg" ] } } { "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" 0.8695679216511889 "source-unit" "eV" "source-std-uncert-value" 8.010584895098179e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.195999999444588 "source-unit" "angstrom" } "host-b" { "source-value" 3.1959999994445876 "source-unit" "angstrom" } "host-c" { "source-value" 5.187110842497021 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5100011622233416 "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" 3.195999999444588 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1959999994445876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.187110842497021 "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" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.9045800924149536 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0314575711483251 } "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" 3.195999999444588 "source-unit" "angstrom" } "host-b" { "source-value" 3.1959999994445876 "source-unit" "angstrom" } "host-c" { "source-value" 5.187110842497021 "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" [ "Mg" ] } } ]