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 16:35:52 -294.767146 1.237345 BFGS: 1 16:35:52 -295.326917 0.981451 BFGS: 2 16:35:52 -295.763534 0.392701 BFGS: 3 16:35:52 -295.864638 0.358366 BFGS: 4 16:35:52 -295.981668 0.282099 BFGS: 5 16:35:53 -296.045738 0.309588 BFGS: 6 16:35:53 -296.094972 0.278779 BFGS: 7 16:35:53 -296.131098 0.238888 BFGS: 8 16:35:53 -296.162306 0.247615 BFGS: 9 16:35:53 -296.188374 0.244044 BFGS: 10 16:35:53 -296.211902 0.162657 BFGS: 11 16:35:53 -296.226806 0.113079 BFGS: 12 16:35:53 -296.234979 0.092244 BFGS: 13 16:35:53 -296.241575 0.090453 BFGS: 14 16:35:53 -296.247898 0.082439 BFGS: 15 16:35:53 -296.252996 0.080165 BFGS: 16 16:35:53 -296.256782 0.080116 BFGS: 17 16:35:53 -296.260181 0.083435 BFGS: 18 16:35:53 -296.263527 0.084235 BFGS: 19 16:35:53 -296.266094 0.086452 BFGS: 20 16:35:53 -296.267837 0.087486 BFGS: 21 16:35:54 -296.269279 0.087666 BFGS: 22 16:35:54 -296.270584 0.087331 BFGS: 23 16:35:54 -296.271516 0.086781 BFGS: 24 16:35:54 -296.272101 0.086221 BFGS: 25 16:35:54 -296.272670 0.085455 BFGS: 26 16:35:54 -296.273656 0.083756 BFGS: 27 16:35:54 -296.275410 0.080143 BFGS: 28 16:35:54 -296.277955 0.074294 BFGS: 29 16:35:55 -296.280495 0.068575 BFGS: 30 16:35:55 -296.283064 0.063174 BFGS: 31 16:35:55 -296.285567 0.058225 BFGS: 32 16:35:55 -296.287957 0.058202 BFGS: 33 16:35:55 -296.290225 0.070722 BFGS: 34 16:35:55 -296.292362 0.070616 BFGS: 35 16:35:55 -296.294383 0.059291 BFGS: 36 16:35:55 -296.296404 0.048110 BFGS: 37 16:35:55 -296.298666 0.055928 BFGS: 38 16:35:55 -296.301277 0.063506 BFGS: 39 16:35:56 -296.304065 0.065154 BFGS: 40 16:35:56 -296.306769 0.061333 BFGS: 41 16:35:56 -296.309174 0.052870 BFGS: 42 16:35:56 -296.311129 0.040315 BFGS: 43 16:35:56 -296.312547 0.026822 BFGS: 44 16:35:56 -296.313306 0.026884 BFGS: 45 16:35:56 -296.313741 0.026862 BFGS: 46 16:35:56 -296.314105 0.026881 BFGS: 47 16:35:56 -296.314266 0.026938 BFGS: 48 16:35:56 -296.314409 0.026946 BFGS: 49 16:35:57 -296.314558 0.026761 BFGS: 50 16:35:57 -296.314722 0.026216 BFGS: 51 16:35:57 -296.314870 0.025343 BFGS: 52 16:35:58 -296.315006 0.024274 BFGS: 53 16:35:58 -296.315154 0.023037 BFGS: 54 16:35:58 -296.315353 0.021454 BFGS: 55 16:35:58 -296.315635 0.019496 BFGS: 56 16:35:58 -296.316015 0.022811 BFGS: 57 16:35:58 -296.316472 0.026270 BFGS: 58 16:35:58 -296.316947 0.021353 BFGS: 59 16:35:59 -296.317344 0.023353 BFGS: 60 16:35:59 -296.317587 0.014970 BFGS: 61 16:35:59 -296.317702 0.008860 BFGS: 62 16:35:59 -296.317762 0.007283 BFGS: 63 16:36:00 -296.317808 0.007251 BFGS: 64 16:36:00 -296.317850 0.006407 BFGS: 65 16:36:00 -296.317881 0.005096 BFGS: 66 16:36:00 -296.317905 0.005048 BFGS: 67 16:36:00 -296.317925 0.003798 BFGS: 68 16:36:00 -296.317940 0.003085 BFGS: 69 16:36:01 -296.317947 0.001463 BFGS: 70 16:36:01 -296.317949 0.001031 BFGS: 71 16:36:01 -296.317950 0.000880 BFGS: 72 16:36:01 -296.317951 0.000640 BFGS: 73 16:36:01 -296.317952 0.000400 BFGS: 74 16:36:01 -296.317952 0.000475 BFGS: 75 16:36:01 -296.317952 0.000531 BFGS: 76 16:36:01 -296.317953 0.000560 BFGS: 77 16:36:01 -296.317953 0.000408 BFGS: 78 16:36:02 -296.317953 0.000303 BFGS: 79 16:36:02 -296.317953 0.000178 BFGS: 80 16:36:02 -296.317953 0.000118 BFGS: 81 16:36:02 -296.317953 0.000053 BFGS: 82 16:36:02 -296.317953 0.000030 BFGS: 83 16:36:02 -296.317953 0.000024 BFGS: 84 16:36:02 -296.317953 0.000017 BFGS: 85 16:36:02 -296.317953 0.000008 BFGS: 86 16:36:02 -296.317953 0.000005 BFGS: 87 16:36:03 -296.317953 0.000003 BFGS: 88 16:36:03 -296.317953 0.000002 BFGS: 89 16:36:03 -296.317953 0.000001 BFGS: 90 16:36:03 -296.317953 0.000001 BFGS: 91 16:36:03 -296.317953 0.000000 BFGS: 92 16:36:03 -296.317953 0.000000 BFGS: 93 16:36:03 -296.317953 0.000000 BFGS: 94 16:36:03 -296.317953 0.000000 BFGS: 95 16:36:03 -296.317953 0.000000 BFGS: 96 16:36:04 -296.317953 0.000000 BFGS: 97 16:36:04 -296.317953 0.000000 BFGS: 98 16:36:04 -296.317953 0.000000 BFGS: 99 16:36:04 -296.317953 0.000000 BFGS: 100 16:36:04 -296.317953 0.000000 BFGS: 101 16:36:04 -296.317953 0.000000 BFGS: 102 16:36:04 -296.317953 0.000000 Minimization converged after 102 steps. Maximum force component: 6.5582211924552e-09 eV/Angstrom Maximum stress component: 3.510952108500389e-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 = [[4.84448465e-33 1.77369608e-34 1.30954268e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50851228e-32 1.89550898e-01 9.46408189e-01] [4.64694161e-34 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 0.00000000e+00 5.35918106e-02] [8.10449102e-01 0.00000000e+00 5.35918106e-02] [0.00000000e+00 1.28157567e-01 8.51583361e-01] [1.04870811e-32 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 1.25979749e-32 1.48416639e-01] [4.46905689e-34 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 6.19510609e-33 4.78554517e-01] [6.20003777e-01 7.40390728e-33 4.78554517e-01] [0.00000000e+00 2.33473540e-01 5.99459834e-01] [0.00000000e+00 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 8.15940803e-33 4.00540166e-01] [7.66526460e-01 2.30805477e-32 4.00540166e-01] [0.00000000e+00 3.76562654e-01 6.73982086e-01] [8.07081966e-33 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 9.40598425e-33 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([[10.196839442364595, 1.4954069283259779e-36, 4.216413622638945e-40], [-1.2451156496504614e-36, 10.196839442364597, -3.535701881107841e-18], [-1.567181357887628e-38, -8.43723250702595e-18, 23.98115453014106]]) forces = [[-7.72680065e-70 -4.15987680e-49 1.18236220e-30] [-1.53472353e-68 1.25685750e-31 -4.35808904e-50] [ 1.88528625e-31 4.48577499e-09 -6.55822119e-09] [-1.88528625e-31 -4.48577499e-09 -6.55822119e-09] [-4.48577499e-09 2.30736335e-27 -6.55822119e-09] [ 4.48577499e-09 2.30736335e-27 -6.55822119e-09] [-5.52034836e-46 4.48577499e-09 6.55822119e-09] [-2.51371500e-31 -4.48577499e-09 6.55822119e-09] [ 4.48577499e-09 -2.30748903e-27 6.55822119e-09] [-4.48577499e-09 -2.30723766e-27 6.55822119e-09] [ 1.25685750e-31 5.53842137e-09 2.44475217e-09] [-1.25685750e-31 -5.53842137e-09 2.44475217e-09] [-5.53842137e-09 -8.60131334e-28 2.44475217e-09] [ 5.53842137e-09 -8.60131334e-28 2.44475217e-09] [ 5.02743000e-31 5.53842137e-09 -2.44475217e-09] [-5.02743000e-31 -5.53842137e-09 -2.44475217e-09] [ 5.53842137e-09 8.60131334e-28 -2.44475217e-09] [-5.53842137e-09 8.60131334e-28 -2.44475217e-09] [-5.02743000e-31 1.73892140e-09 6.32904475e-09] [-5.02743000e-31 -1.73892140e-09 6.32904475e-09] [-1.73892140e-09 -2.22698412e-27 6.32904475e-09] [ 1.73892140e-09 -2.22773823e-27 6.32904475e-09] [ 1.00548600e-30 1.73892140e-09 -6.32904475e-09] [ 2.16472275e-46 -1.73892140e-09 -6.32904475e-09] [ 1.73892140e-09 2.22798961e-27 -6.32904475e-09] [-1.73892140e-09 2.22798961e-27 -6.32904475e-09] [ 5.04470726e-46 -4.10909082e-09 -4.15891312e-09] [-4.99034982e-46 4.10909082e-09 -4.15891312e-09] [ 4.10909082e-09 1.46268634e-27 -4.15891312e-09] [-4.10909082e-09 1.46334619e-27 -4.15891312e-09] [ 4.99034982e-46 -4.10909082e-09 4.15891312e-09] [-5.04470726e-46 4.10909082e-09 4.15891312e-09] [-4.10909082e-09 -1.46347187e-27 4.15891312e-09] [ 4.10909082e-09 -1.46296913e-27 4.15891312e-09] [-1.25685750e-30 -1.27562893e-09 -8.11926446e-10] [ 3.77057250e-31 1.27562893e-09 -8.11926446e-10] [ 1.27562893e-09 2.85658149e-28 -8.11926446e-10] [-1.27562893e-09 2.85658149e-28 -8.11926446e-10] [ 1.55233896e-46 -1.27562893e-09 8.11926446e-10] [-1.50822900e-30 1.27562893e-09 8.11926446e-10] [-1.27562893e-09 -2.85155406e-28 8.11926446e-10] [ 1.27562893e-09 -2.86160892e-28 8.11926446e-10] [ 1.27709519e-09 4.64509045e-09 -2.78572102e-09] [-1.27709519e-09 -4.64509045e-09 -2.78572102e-09] [-4.64509045e-09 1.27709519e-09 -2.78572102e-09] [ 4.64509045e-09 -1.27709519e-09 -2.78572102e-09] [-1.27709519e-09 4.64509045e-09 2.78572102e-09] [ 1.27709519e-09 -4.64509045e-09 2.78572102e-09] [ 4.64509045e-09 1.27709519e-09 2.78572102e-09] [-4.64509045e-09 -1.27709519e-09 2.78572102e-09] [-1.27709519e-09 -4.64509045e-09 2.78572102e-09] [ 1.27709519e-09 4.64509045e-09 2.78572102e-09] [ 4.64509045e-09 -1.27709519e-09 2.78572102e-09] [-4.64509045e-09 1.27709519e-09 2.78572102e-09] [ 1.27709519e-09 -4.64509045e-09 -2.78572102e-09] [-1.27709519e-09 4.64509045e-09 -2.78572102e-09] [-4.64509045e-09 -1.27709519e-09 -2.78572102e-09] [ 4.64509045e-09 1.27709519e-09 -2.78572102e-09] [-3.69345164e-09 3.29310051e-09 1.88119902e-09] [ 3.69345164e-09 -3.29310051e-09 1.88119902e-09] [-3.29310051e-09 -3.69345164e-09 1.88119902e-09] [ 3.29310051e-09 3.69345164e-09 1.88119902e-09] [ 3.69345164e-09 3.29310051e-09 -1.88119902e-09] [-3.69345164e-09 -3.29310051e-09 -1.88119902e-09] [ 3.29310051e-09 -3.69345164e-09 -1.88119902e-09] [-3.29310051e-09 3.69345164e-09 -1.88119902e-09] [ 3.69345164e-09 -3.29310051e-09 -1.88119902e-09] [-3.69345164e-09 3.29310051e-09 -1.88119902e-09] [ 3.29310051e-09 3.69345164e-09 -1.88119902e-09] [-3.29310051e-09 -3.69345164e-09 -1.88119902e-09] [-3.69345164e-09 -3.29310051e-09 1.88119902e-09] [ 3.69345164e-09 3.29310051e-09 1.88119902e-09] [-3.29310051e-09 3.69345164e-09 1.88119902e-09] [ 3.29310051e-09 -3.69345164e-09 1.88119902e-09] [ 6.29234489e-09 3.79149280e-10 -3.78987545e-09] [-6.29234489e-09 -3.79149280e-10 -3.78987545e-09] [-3.79149280e-10 6.29234489e-09 -3.78987545e-09] [ 3.79149280e-10 -6.29234489e-09 -3.78987545e-09] [-6.29234489e-09 3.79149280e-10 3.78987545e-09] [ 6.29234489e-09 -3.79149280e-10 3.78987545e-09] [ 3.79149280e-10 6.29234489e-09 3.78987545e-09] [-3.79149280e-10 -6.29234489e-09 3.78987545e-09] [-6.29234489e-09 -3.79149280e-10 3.78987545e-09] [ 6.29234489e-09 3.79149280e-10 3.78987545e-09] [ 3.79149280e-10 -6.29234489e-09 3.78987545e-09] [-3.79149280e-10 6.29234489e-09 3.78987545e-09] [ 6.29234489e-09 -3.79149280e-10 -3.78987545e-09] [-6.29234489e-09 3.79149280e-10 -3.78987545e-09] [-3.79149280e-10 -6.29234489e-09 -3.78987545e-09] [ 3.79149280e-10 6.29234489e-09 -3.78987545e-09] [-5.03977989e-10 -9.88701539e-10 1.73311494e-09] [ 5.03977989e-10 9.88701539e-10 1.73311494e-09] [ 9.88701539e-10 -5.03977989e-10 1.73311494e-09] [-9.88701539e-10 5.03977989e-10 1.73311494e-09] [ 5.03977989e-10 -9.88701539e-10 -1.73311494e-09] [-5.03977989e-10 9.88701539e-10 -1.73311494e-09] [-9.88701539e-10 -5.03977989e-10 -1.73311494e-09] [ 9.88701539e-10 5.03977989e-10 -1.73311494e-09] [ 5.03977989e-10 9.88701539e-10 -1.73311494e-09] [-5.03977989e-10 -9.88701539e-10 -1.73311494e-09] [-9.88701539e-10 5.03977989e-10 -1.73311494e-09] [ 9.88701539e-10 -5.03977989e-10 -1.73311494e-09] [-5.03977989e-10 9.88701539e-10 1.73311494e-09] [ 5.03977989e-10 -9.88701539e-10 1.73311494e-09] [ 9.88701539e-10 5.03977989e-10 1.73311494e-09] [-9.88701539e-10 -5.03977989e-10 1.73311494e-09]] stress = [-2.98455608e-11 -2.98455608e-11 -3.51095211e-11 7.04458191e-28 -4.03250373e-34 3.82393295e-64] energy per atom = -2.7954523912730784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0