element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:24:13 -294.767146 1.2373 BFGS: 1 17:24:13 -295.326917 0.9815 BFGS: 2 17:24:13 -295.763534 0.3927 BFGS: 3 17:24:14 -295.864638 0.3584 BFGS: 4 17:24:14 -295.981668 0.2821 BFGS: 5 17:24:14 -296.045738 0.3096 BFGS: 6 17:24:14 -296.094972 0.2788 BFGS: 7 17:24:14 -296.131098 0.2389 BFGS: 8 17:24:14 -296.162306 0.2476 BFGS: 9 17:24:15 -296.188374 0.2440 BFGS: 10 17:24:15 -296.211902 0.1627 BFGS: 11 17:24:15 -296.226806 0.1131 BFGS: 12 17:24:15 -296.234979 0.0922 BFGS: 13 17:24:15 -296.241575 0.0905 BFGS: 14 17:24:15 -296.247898 0.0824 BFGS: 15 17:24:15 -296.252996 0.0802 BFGS: 16 17:24:15 -296.256782 0.0801 BFGS: 17 17:24:15 -296.260181 0.0834 BFGS: 18 17:24:15 -296.263527 0.0842 BFGS: 19 17:24:15 -296.266094 0.0865 BFGS: 20 17:24:15 -296.267837 0.0875 BFGS: 21 17:24:16 -296.269279 0.0877 BFGS: 22 17:24:16 -296.270584 0.0873 BFGS: 23 17:24:16 -296.271516 0.0868 BFGS: 24 17:24:16 -296.272101 0.0862 BFGS: 25 17:24:16 -296.272670 0.0855 BFGS: 26 17:24:16 -296.273656 0.0838 BFGS: 27 17:24:16 -296.275410 0.0801 BFGS: 28 17:24:16 -296.277955 0.0743 BFGS: 29 17:24:17 -296.280495 0.0686 BFGS: 30 17:24:17 -296.283064 0.0632 BFGS: 31 17:24:17 -296.285567 0.0582 BFGS: 32 17:24:17 -296.287957 0.0582 BFGS: 33 17:24:17 -296.290225 0.0707 BFGS: 34 17:24:17 -296.292362 0.0706 BFGS: 35 17:24:18 -296.294383 0.0593 BFGS: 36 17:24:18 -296.296404 0.0481 BFGS: 37 17:24:18 -296.298666 0.0559 BFGS: 38 17:24:18 -296.301277 0.0635 BFGS: 39 17:24:18 -296.304065 0.0652 BFGS: 40 17:24:18 -296.306769 0.0613 BFGS: 41 17:24:18 -296.309174 0.0529 BFGS: 42 17:24:19 -296.311129 0.0403 BFGS: 43 17:24:19 -296.312547 0.0268 BFGS: 44 17:24:19 -296.313306 0.0269 BFGS: 45 17:24:19 -296.313741 0.0269 BFGS: 46 17:24:19 -296.314105 0.0269 BFGS: 47 17:24:19 -296.314266 0.0269 BFGS: 48 17:24:19 -296.314409 0.0269 BFGS: 49 17:24:19 -296.314558 0.0268 BFGS: 50 17:24:19 -296.314722 0.0262 BFGS: 51 17:24:19 -296.314870 0.0253 BFGS: 52 17:24:19 -296.315006 0.0243 BFGS: 53 17:24:20 -296.315154 0.0230 BFGS: 54 17:24:20 -296.315353 0.0215 BFGS: 55 17:24:20 -296.315635 0.0195 BFGS: 56 17:24:20 -296.316015 0.0228 BFGS: 57 17:24:20 -296.316472 0.0263 BFGS: 58 17:24:20 -296.316947 0.0214 BFGS: 59 17:24:20 -296.317344 0.0234 BFGS: 60 17:24:20 -296.317587 0.0150 BFGS: 61 17:24:20 -296.317702 0.0089 BFGS: 62 17:24:21 -296.317762 0.0073 BFGS: 63 17:24:21 -296.317808 0.0073 BFGS: 64 17:24:21 -296.317850 0.0064 BFGS: 65 17:24:21 -296.317881 0.0051 BFGS: 66 17:24:21 -296.317905 0.0050 BFGS: 67 17:24:21 -296.317925 0.0038 BFGS: 68 17:24:21 -296.317940 0.0031 BFGS: 69 17:24:21 -296.317947 0.0015 BFGS: 70 17:24:22 -296.317949 0.0010 BFGS: 71 17:24:22 -296.317950 0.0009 BFGS: 72 17:24:22 -296.317951 0.0006 BFGS: 73 17:24:22 -296.317952 0.0004 BFGS: 74 17:24:22 -296.317952 0.0005 BFGS: 75 17:24:22 -296.317952 0.0005 BFGS: 76 17:24:22 -296.317953 0.0006 BFGS: 77 17:24:22 -296.317953 0.0004 BFGS: 78 17:24:23 -296.317953 0.0003 BFGS: 79 17:24:23 -296.317953 0.0002 BFGS: 80 17:24:23 -296.317953 0.0001 BFGS: 81 17:24:23 -296.317953 0.0001 BFGS: 82 17:24:23 -296.317953 0.0000 BFGS: 83 17:24:23 -296.317953 0.0000 BFGS: 84 17:24:23 -296.317953 0.0000 BFGS: 85 17:24:23 -296.317953 0.0000 BFGS: 86 17:24:23 -296.317953 0.0000 BFGS: 87 17:24:24 -296.317953 0.0000 BFGS: 88 17:24:24 -296.317953 0.0000 BFGS: 89 17:24:24 -296.317953 0.0000 BFGS: 90 17:24:24 -296.317953 0.0000 BFGS: 91 17:24:24 -296.317953 0.0000 BFGS: 92 17:24:24 -296.317953 0.0000 BFGS: 93 17:24:24 -296.317953 0.0000 BFGS: 94 17:24:24 -296.317953 0.0000 BFGS: 95 17:24:24 -296.317953 0.0000 BFGS: 96 17:24:24 -296.317953 0.0000 BFGS: 97 17:24:25 -296.317953 0.0000 BFGS: 98 17:24:25 -296.317953 0.0000 BFGS: 99 17:24:25 -296.317953 0.0000 BFGS: 100 17:24:25 -296.317953 0.0000 BFGS: 101 17:24:25 -296.317953 0.0000 BFGS: 102 17:24:25 -296.317953 0.0000 Minimization converged after 102 steps. Maximum force component: 6.558211506295182e-09 eV/Angstrom Maximum stress component: 3.5109514673329244e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.25625019e-33 4.43577600e-35 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.69271050e-33 1.89550898e-01 9.46408189e-01] [1.00991221e-32 8.10449102e-01 9.46408189e-01] [3.10449102e-01 5.00000000e-01 4.46408189e-01] [6.89550898e-01 5.00000000e-01 4.46408189e-01] [5.00000000e-01 6.89550898e-01 5.53591811e-01] [5.00000000e-01 3.10449102e-01 5.53591811e-01] [1.89550898e-01 1.27962938e-33 5.35918106e-02] [8.10449102e-01 0.00000000e+00 5.35918106e-02] [1.04577072e-32 1.28157567e-01 8.51583361e-01] [6.23272027e-33 8.71842433e-01 8.51583361e-01] [3.71842433e-01 5.00000000e-01 3.51583361e-01] [6.28157567e-01 5.00000000e-01 3.51583361e-01] [5.00000000e-01 6.28157567e-01 6.48416639e-01] [5.00000000e-01 3.71842433e-01 6.48416639e-01] [1.28157567e-01 0.00000000e+00 1.48416639e-01] [8.71842433e-01 0.00000000e+00 1.48416639e-01] [1.15843177e-32 3.79996223e-01 5.21445483e-01] [0.00000000e+00 6.20003777e-01 5.21445483e-01] [1.20003777e-01 5.00000000e-01 2.14454827e-02] [8.79996223e-01 5.00000000e-01 2.14454827e-02] [5.00000000e-01 8.79996223e-01 9.78554517e-01] [5.00000000e-01 1.20003777e-01 9.78554517e-01] [3.79996223e-01 2.11540208e-32 4.78554517e-01] [6.20003777e-01 0.00000000e+00 4.78554517e-01] [4.31739278e-33 2.33473540e-01 5.99459834e-01] [7.35742069e-33 7.66526460e-01 5.99459834e-01] [2.66526460e-01 5.00000000e-01 9.94598342e-02] [7.33473540e-01 5.00000000e-01 9.94598342e-02] [5.00000000e-01 7.33473540e-01 9.00540166e-01] [5.00000000e-01 2.66526460e-01 9.00540166e-01] [2.33473540e-01 4.02304146e-33 4.00540166e-01] [7.66526460e-01 0.00000000e+00 4.00540166e-01] [1.12855202e-32 3.76562654e-01 6.73982086e-01] [0.00000000e+00 6.23437346e-01 6.73982086e-01] [1.23437346e-01 5.00000000e-01 1.73982086e-01] [8.76562654e-01 5.00000000e-01 1.73982086e-01] [5.00000000e-01 8.76562654e-01 8.26017914e-01] [5.00000000e-01 1.23437346e-01 8.26017914e-01] [3.76562654e-01 0.00000000e+00 3.26017914e-01] [6.23437346e-01 0.00000000e+00 3.26017914e-01] [1.85228360e-01 3.16379364e-01 4.71082511e-01] [8.14771640e-01 6.83620636e-01 4.71082511e-01] [1.83620636e-01 6.85228360e-01 9.71082511e-01] [8.16379364e-01 3.14771640e-01 9.71082511e-01] [3.14771640e-01 8.16379364e-01 2.89174891e-02] [6.85228360e-01 1.83620636e-01 2.89174891e-02] [3.16379364e-01 1.85228360e-01 5.28917489e-01] [6.83620636e-01 8.14771640e-01 5.28917489e-01] [3.14771640e-01 1.83620636e-01 2.89174891e-02] [6.85228360e-01 8.16379364e-01 2.89174891e-02] [3.16379364e-01 8.14771640e-01 5.28917489e-01] [6.83620636e-01 1.85228360e-01 5.28917489e-01] [1.85228360e-01 6.83620636e-01 4.71082511e-01] [8.14771640e-01 3.16379364e-01 4.71082511e-01] [1.83620636e-01 3.14771640e-01 9.71082511e-01] [8.16379364e-01 6.85228360e-01 9.71082511e-01] [2.03992709e-01 1.20669270e-01 6.09581884e-01] [7.96007291e-01 8.79330730e-01 6.09581884e-01] [3.79330730e-01 7.03992709e-01 1.09581884e-01] [6.20669270e-01 2.96007291e-01 1.09581884e-01] [2.96007291e-01 6.20669270e-01 8.90418116e-01] [7.03992709e-01 3.79330730e-01 8.90418116e-01] [1.20669270e-01 2.03992709e-01 3.90418116e-01] [8.79330730e-01 7.96007291e-01 3.90418116e-01] [2.96007291e-01 3.79330730e-01 8.90418116e-01] [7.03992709e-01 6.20669270e-01 8.90418116e-01] [1.20669270e-01 7.96007291e-01 3.90418116e-01] [8.79330730e-01 2.03992709e-01 3.90418116e-01] [2.03992709e-01 8.79330730e-01 6.09581884e-01] [7.96007291e-01 1.20669270e-01 6.09581884e-01] [3.79330730e-01 2.96007291e-01 1.09581884e-01] [6.20669270e-01 7.03992709e-01 1.09581884e-01] [3.21560843e-01 2.38281471e-01 6.81055468e-01] [6.78439157e-01 7.61718529e-01 6.81055468e-01] [2.61718529e-01 8.21560843e-01 1.81055468e-01] [7.38281471e-01 1.78439157e-01 1.81055468e-01] [1.78439157e-01 7.38281471e-01 8.18944532e-01] [8.21560843e-01 2.61718529e-01 8.18944532e-01] [2.38281471e-01 3.21560843e-01 3.18944532e-01] [7.61718529e-01 6.78439157e-01 3.18944532e-01] [1.78439157e-01 2.61718529e-01 8.18944532e-01] [8.21560843e-01 7.38281471e-01 8.18944532e-01] [2.38281471e-01 6.78439157e-01 3.18944532e-01] [7.61718529e-01 3.21560843e-01 3.18944532e-01] [3.21560843e-01 7.61718529e-01 6.81055468e-01] [6.78439157e-01 2.38281471e-01 6.81055468e-01] [2.61718529e-01 1.78439157e-01 1.81055468e-01] [7.38281471e-01 8.21560843e-01 1.81055468e-01] [1.80784727e-01 3.83938217e-01 7.31008385e-01] [8.19215273e-01 6.16061783e-01 7.31008385e-01] [1.16061783e-01 6.80784727e-01 2.31008385e-01] [8.83938217e-01 3.19215273e-01 2.31008385e-01] [3.19215273e-01 8.83938217e-01 7.68991615e-01] [6.80784727e-01 1.16061783e-01 7.68991615e-01] [3.83938217e-01 1.80784727e-01 2.68991615e-01] [6.16061783e-01 8.19215273e-01 2.68991615e-01] [3.19215273e-01 1.16061783e-01 7.68991615e-01] [6.80784727e-01 8.83938217e-01 7.68991615e-01] [3.83938217e-01 8.19215273e-01 2.68991615e-01] [6.16061783e-01 1.80784727e-01 2.68991615e-01] [1.80784727e-01 6.16061783e-01 7.31008385e-01] [8.19215273e-01 3.83938217e-01 7.31008385e-01] [1.16061783e-01 3.19215273e-01 2.31008385e-01] [8.83938217e-01 6.80784727e-01 2.31008385e-01]] cellpar = Cell([[10.196839442364597, 1.4060999093390755e-36, 1.356816249308284e-39], [-7.1639755604828664e-37, 10.196839442364597, 1.7751529391625e-18], [-5.242735326185369e-38, 4.243958682114233e-18, 23.981154530141065]]) forces = [[ 1.25992054e-68 -1.88528625e-31 2.95590551e-31] [-1.21145427e-68 1.88528625e-31 -5.17283464e-31] [-3.00819533e-46 4.48578528e-09 -6.55821151e-09] [ 3.29494522e-46 -4.48578528e-09 -6.55821151e-09] [-4.48578528e-09 -1.16061045e-27 -6.55821151e-09] [ 4.48578528e-09 -1.16061045e-27 -6.55821151e-09] [-3.29494522e-46 4.48578528e-09 6.55821151e-09] [ 3.00819533e-46 -4.48578528e-09 6.55821151e-09] [ 4.48578528e-09 1.16073614e-27 6.55821151e-09] [-4.48578528e-09 1.16067330e-27 6.55821151e-09] [ 6.28428749e-32 5.53841695e-09 2.44473803e-09] [ 3.83766925e-46 -5.53841695e-09 2.44473803e-09] [-5.53841695e-09 4.32395321e-28 2.44473803e-09] [ 5.53841695e-09 4.32363899e-28 2.44473803e-09] [-3.83766925e-46 5.53841695e-09 -2.44473803e-09] [ 3.94456247e-46 -5.53841695e-09 -2.44473803e-09] [ 5.53841695e-09 -4.32395321e-28 -2.44473803e-09] [-5.53841695e-09 -4.32395321e-28 -2.44473803e-09] [-6.28428749e-32 1.73889784e-09 6.32901947e-09] [ 6.28428749e-32 -1.73889784e-09 6.32901947e-09] [-1.73889784e-09 1.12005021e-27 6.32901947e-09] [ 1.73889784e-09 1.12017589e-27 6.32901947e-09] [-1.08333003e-46 1.73889784e-09 -6.32901947e-09] [ 1.36005877e-46 -1.73889784e-09 -6.32901947e-09] [ 1.73889784e-09 -1.12008163e-27 -6.32901947e-09] [-1.73889784e-09 -1.12008163e-27 -6.32901947e-09] [ 2.51371500e-31 -4.10908067e-09 -4.15889983e-09] [ 2.51371500e-31 4.10908067e-09 -4.15889983e-09] [ 4.10908067e-09 -7.35751519e-28 -4.15889983e-09] [-4.10908067e-09 -7.36002891e-28 -4.15889983e-09] [ 2.79598814e-46 -4.10908067e-09 4.15889983e-09] [-2.97783102e-46 4.10908067e-09 4.15889983e-09] [-4.10908067e-09 7.36018601e-28 4.15889983e-09] [ 4.10908067e-09 7.36301394e-28 4.15889983e-09] [ 9.13976151e-47 -1.27564160e-09 -8.11954922e-10] [-1.00548600e-30 1.27564160e-09 -8.11954922e-10] [ 1.27564160e-09 -1.43692129e-28 -8.11954922e-10] [-1.27564160e-09 -1.43692129e-28 -8.11954922e-10] [ 1.00548600e-30 -1.27564160e-09 8.11954922e-10] [-9.13976151e-47 1.27564160e-09 8.11954922e-10] [-1.27564160e-09 1.44194872e-28 8.11954922e-10] [ 1.27564160e-09 1.46205844e-28 8.11954922e-10] [ 1.27709984e-09 4.64510383e-09 -2.78567668e-09] [-1.27709984e-09 -4.64510383e-09 -2.78567668e-09] [-4.64510383e-09 1.27709984e-09 -2.78567668e-09] [ 4.64510383e-09 -1.27709984e-09 -2.78567668e-09] [-1.27709984e-09 4.64510383e-09 2.78567668e-09] [ 1.27709984e-09 -4.64510383e-09 2.78567668e-09] [ 4.64510383e-09 1.27709984e-09 2.78567668e-09] [-4.64510383e-09 -1.27709984e-09 2.78567668e-09] [-1.27709984e-09 -4.64510383e-09 2.78567668e-09] [ 1.27709984e-09 4.64510383e-09 2.78567668e-09] [ 4.64510383e-09 -1.27709984e-09 2.78567668e-09] [-4.64510383e-09 1.27709984e-09 2.78567668e-09] [ 1.27709984e-09 -4.64510383e-09 -2.78567668e-09] [-1.27709984e-09 4.64510383e-09 -2.78567668e-09] [-4.64510383e-09 -1.27709984e-09 -2.78567668e-09] [ 4.64510383e-09 1.27709984e-09 -2.78567668e-09] [-3.69346183e-09 3.29309527e-09 1.88122088e-09] [ 3.69346183e-09 -3.29309527e-09 1.88122088e-09] [-3.29309527e-09 -3.69346183e-09 1.88122088e-09] [ 3.29309527e-09 3.69346183e-09 1.88122088e-09] [ 3.69346183e-09 3.29309527e-09 -1.88122088e-09] [-3.69346183e-09 -3.29309527e-09 -1.88122088e-09] [ 3.29309527e-09 -3.69346183e-09 -1.88122088e-09] [-3.29309527e-09 3.69346183e-09 -1.88122088e-09] [ 3.69346183e-09 -3.29309527e-09 -1.88122088e-09] [-3.69346183e-09 3.29309527e-09 -1.88122088e-09] [ 3.29309527e-09 3.69346183e-09 -1.88122088e-09] [-3.29309527e-09 -3.69346183e-09 -1.88122088e-09] [-3.69346183e-09 -3.29309527e-09 1.88122088e-09] [ 3.69346183e-09 3.29309527e-09 1.88122088e-09] [-3.29309527e-09 3.69346183e-09 1.88122088e-09] [ 3.29309527e-09 -3.69346183e-09 1.88122088e-09] [ 6.29234163e-09 3.79154765e-10 -3.78987853e-09] [-6.29234163e-09 -3.79154765e-10 -3.78987853e-09] [-3.79154765e-10 6.29234163e-09 -3.78987853e-09] [ 3.79154765e-10 -6.29234163e-09 -3.78987853e-09] [-6.29234163e-09 3.79154765e-10 3.78987853e-09] [ 6.29234163e-09 -3.79154765e-10 3.78987853e-09] [ 3.79154765e-10 6.29234163e-09 3.78987853e-09] [-3.79154765e-10 -6.29234163e-09 3.78987853e-09] [-6.29234163e-09 -3.79154765e-10 3.78987853e-09] [ 6.29234163e-09 3.79154765e-10 3.78987853e-09] [ 3.79154765e-10 -6.29234163e-09 3.78987853e-09] [-3.79154765e-10 6.29234163e-09 3.78987853e-09] [ 6.29234163e-09 -3.79154765e-10 -3.78987853e-09] [-6.29234163e-09 3.79154765e-10 -3.78987853e-09] [-3.79154765e-10 -6.29234163e-09 -3.78987853e-09] [ 3.79154765e-10 6.29234163e-09 -3.78987853e-09] [-5.03962311e-10 -9.88718108e-10 1.73312317e-09] [ 5.03962311e-10 9.88718108e-10 1.73312317e-09] [ 9.88718108e-10 -5.03962311e-10 1.73312317e-09] [-9.88718108e-10 5.03962311e-10 1.73312317e-09] [ 5.03962311e-10 -9.88718108e-10 -1.73312317e-09] [-5.03962311e-10 9.88718108e-10 -1.73312317e-09] [-9.88718108e-10 -5.03962311e-10 -1.73312317e-09] [ 9.88718108e-10 5.03962311e-10 -1.73312317e-09] [ 5.03962311e-10 9.88718108e-10 -1.73312317e-09] [-5.03962311e-10 -9.88718108e-10 -1.73312317e-09] [-9.88718108e-10 5.03962311e-10 -1.73312317e-09] [ 9.88718108e-10 -5.03962311e-10 -1.73312317e-09] [-5.03962311e-10 9.88718108e-10 1.73312317e-09] [ 5.03962311e-10 -9.88718108e-10 1.73312317e-09] [ 9.88718108e-10 5.03962311e-10 1.73312317e-09] [-9.88718108e-10 -5.03962311e-10 1.73312317e-09]] stress = [-2.98454173e-11 -2.98454173e-11 -3.51095147e-11 2.30196995e-27 3.59295256e-49 -7.17209667e-65] energy per atom = -2.7954523912730807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0