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 06:26:43 -294.767146 1.237345 BFGS: 1 06:26:44 -295.326917 0.981451 BFGS: 2 06:26:45 -295.763534 0.392701 BFGS: 3 06:26:45 -295.864638 0.358366 BFGS: 4 06:26:46 -295.981668 0.282099 BFGS: 5 06:26:47 -296.045738 0.309588 BFGS: 6 06:26:47 -296.094972 0.278779 BFGS: 7 06:26:48 -296.131098 0.238888 BFGS: 8 06:26:49 -296.162306 0.247615 BFGS: 9 06:26:50 -296.188374 0.244044 BFGS: 10 06:26:51 -296.211902 0.162657 BFGS: 11 06:26:52 -296.226806 0.113079 BFGS: 12 06:26:52 -296.234979 0.092244 BFGS: 13 06:26:53 -296.241575 0.090453 BFGS: 14 06:26:54 -296.247898 0.082439 BFGS: 15 06:26:55 -296.252996 0.080165 BFGS: 16 06:26:55 -296.256782 0.080116 BFGS: 17 06:26:56 -296.260181 0.083435 BFGS: 18 06:26:57 -296.263527 0.084235 BFGS: 19 06:26:58 -296.266094 0.086452 BFGS: 20 06:26:58 -296.267837 0.087486 BFGS: 21 06:26:59 -296.269279 0.087666 BFGS: 22 06:27:00 -296.270584 0.087331 BFGS: 23 06:27:00 -296.271516 0.086781 BFGS: 24 06:27:01 -296.272101 0.086221 BFGS: 25 06:27:02 -296.272670 0.085455 BFGS: 26 06:27:02 -296.273656 0.083756 BFGS: 27 06:27:03 -296.275410 0.080143 BFGS: 28 06:27:03 -296.277955 0.074294 BFGS: 29 06:27:04 -296.280495 0.068575 BFGS: 30 06:27:05 -296.283064 0.063174 BFGS: 31 06:27:05 -296.285567 0.058225 BFGS: 32 06:27:06 -296.287957 0.058202 BFGS: 33 06:27:07 -296.290225 0.070722 BFGS: 34 06:27:08 -296.292362 0.070616 BFGS: 35 06:27:08 -296.294383 0.059291 BFGS: 36 06:27:09 -296.296404 0.048110 BFGS: 37 06:27:10 -296.298666 0.055928 BFGS: 38 06:27:11 -296.301277 0.063506 BFGS: 39 06:27:11 -296.304065 0.065154 BFGS: 40 06:27:12 -296.306769 0.061333 BFGS: 41 06:27:12 -296.309174 0.052870 BFGS: 42 06:27:13 -296.311129 0.040315 BFGS: 43 06:27:13 -296.312547 0.026822 BFGS: 44 06:27:14 -296.313306 0.026884 BFGS: 45 06:27:15 -296.313741 0.026862 BFGS: 46 06:27:16 -296.314105 0.026881 BFGS: 47 06:27:16 -296.314266 0.026938 BFGS: 48 06:27:17 -296.314409 0.026946 BFGS: 49 06:27:17 -296.314558 0.026761 BFGS: 50 06:27:18 -296.314722 0.026216 BFGS: 51 06:27:19 -296.314870 0.025343 BFGS: 52 06:27:20 -296.315006 0.024274 BFGS: 53 06:27:21 -296.315154 0.023037 BFGS: 54 06:27:21 -296.315353 0.021454 BFGS: 55 06:27:22 -296.315635 0.019496 BFGS: 56 06:27:23 -296.316015 0.022811 BFGS: 57 06:27:24 -296.316472 0.026270 BFGS: 58 06:27:25 -296.316947 0.021353 BFGS: 59 06:27:25 -296.317344 0.023353 BFGS: 60 06:27:26 -296.317587 0.014970 BFGS: 61 06:27:26 -296.317702 0.008860 BFGS: 62 06:27:27 -296.317762 0.007283 BFGS: 63 06:27:28 -296.317808 0.007251 BFGS: 64 06:27:28 -296.317850 0.006407 BFGS: 65 06:27:29 -296.317881 0.005096 BFGS: 66 06:27:29 -296.317905 0.005048 BFGS: 67 06:27:30 -296.317925 0.003798 BFGS: 68 06:27:31 -296.317940 0.003085 BFGS: 69 06:27:31 -296.317947 0.001463 BFGS: 70 06:27:32 -296.317949 0.001031 BFGS: 71 06:27:33 -296.317950 0.000880 BFGS: 72 06:27:33 -296.317951 0.000640 BFGS: 73 06:27:34 -296.317952 0.000400 BFGS: 74 06:27:35 -296.317952 0.000475 BFGS: 75 06:27:36 -296.317952 0.000531 BFGS: 76 06:27:36 -296.317953 0.000560 BFGS: 77 06:27:37 -296.317953 0.000408 BFGS: 78 06:27:38 -296.317953 0.000303 BFGS: 79 06:27:39 -296.317953 0.000178 BFGS: 80 06:27:39 -296.317953 0.000118 BFGS: 81 06:27:40 -296.317953 0.000053 BFGS: 82 06:27:41 -296.317953 0.000030 BFGS: 83 06:27:41 -296.317953 0.000024 BFGS: 84 06:27:42 -296.317953 0.000017 BFGS: 85 06:27:42 -296.317953 0.000008 BFGS: 86 06:27:43 -296.317953 0.000005 BFGS: 87 06:27:44 -296.317953 0.000003 BFGS: 88 06:27:44 -296.317953 0.000002 BFGS: 89 06:27:45 -296.317953 0.000001 BFGS: 90 06:27:46 -296.317953 0.000001 BFGS: 91 06:27:46 -296.317953 0.000000 BFGS: 92 06:27:47 -296.317953 0.000000 BFGS: 93 06:27:48 -296.317953 0.000000 BFGS: 94 06:27:48 -296.317953 0.000000 BFGS: 95 06:27:49 -296.317953 0.000000 BFGS: 96 06:27:49 -296.317953 0.000000 BFGS: 97 06:27:50 -296.317953 0.000000 BFGS: 98 06:27:51 -296.317953 0.000000 BFGS: 99 06:27:51 -296.317953 0.000000 BFGS: 100 06:27:52 -296.317953 0.000000 BFGS: 101 06:27:53 -296.317953 0.000000 BFGS: 102 06:27:53 -296.317953 0.000000 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.