element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:00:42 -60.401512 2.074788 BFGS: 1 16:00:43 -60.571681 2.002429 BFGS: 2 16:00:43 -60.800960 1.872539 BFGS: 3 16:00:43 -60.994657 1.741299 BFGS: 4 16:00:43 -61.169017 1.701404 BFGS: 5 16:00:43 -61.332468 1.861101 BFGS: 6 16:00:43 -61.490226 1.964080 BFGS: 7 16:00:43 -61.646632 2.019670 BFGS: 8 16:00:43 -61.802978 2.038592 BFGS: 9 16:00:43 -61.959212 2.029662 BFGS: 10 16:00:43 -62.114721 1.999856 BFGS: 11 16:00:43 -62.268695 1.954618 BFGS: 12 16:00:43 -62.420306 1.898141 BFGS: 13 16:00:43 -62.568789 1.833602 BFGS: 14 16:00:43 -62.713478 1.763357 BFGS: 15 16:00:43 -62.853808 1.689119 BFGS: 16 16:00:43 -62.989301 1.612148 BFGS: 17 16:00:43 -63.119556 1.533502 BFGS: 18 16:00:43 -63.244238 1.454068 BFGS: 19 16:00:43 -63.363068 1.374605 BFGS: 20 16:00:43 -63.475824 1.295799 BFGS: 21 16:00:43 -63.582339 1.218308 BFGS: 22 16:00:43 -63.682505 1.142792 BFGS: 23 16:00:43 -63.776279 1.069939 BFGS: 24 16:00:43 -63.863692 1.000486 BFGS: 25 16:00:43 -63.944858 0.935233 BFGS: 26 16:00:43 -64.019416 0.875517 BFGS: 27 16:00:43 -64.086533 0.823137 BFGS: 28 16:00:43 -64.147061 0.778482 BFGS: 29 16:00:43 -64.201897 0.741848 BFGS: 30 16:00:43 -64.251960 0.713447 BFGS: 31 16:00:43 -64.298176 0.693383 BFGS: 32 16:00:43 -64.341453 0.681621 BFGS: 33 16:00:43 -64.382654 0.677970 BFGS: 34 16:00:43 -64.422577 0.682066 BFGS: 35 16:00:43 -64.461928 0.693356 BFGS: 36 16:00:43 -64.501313 0.711100 BFGS: 37 16:00:43 -64.541180 0.734345 BFGS: 38 16:00:43 -64.582106 0.761758 BFGS: 39 16:00:43 -64.624606 0.791933 BFGS: 40 16:00:43 -64.669087 0.823578 BFGS: 41 16:00:43 -64.715755 0.855437 BFGS: 42 16:00:43 -64.764610 0.886265 BFGS: 43 16:00:43 -64.815455 0.914828 BFGS: 44 16:00:43 -64.867906 0.939923 BFGS: 45 16:00:43 -64.921409 0.960395 BFGS: 46 16:00:43 -64.975267 0.975150 BFGS: 47 16:00:43 -65.028811 0.983225 BFGS: 48 16:00:43 -65.081545 0.983681 BFGS: 49 16:00:43 -65.132966 0.975842 BFGS: 50 16:00:43 -65.182613 0.959317 BFGS: 51 16:00:43 -65.230106 0.934019 BFGS: 52 16:00:43 -65.275195 0.900183 BFGS: 53 16:00:43 -65.317800 0.858375 BFGS: 54 16:00:43 -65.358052 0.852926 BFGS: 55 16:00:43 -65.396308 0.859593 BFGS: 56 16:00:44 -65.433150 0.864955 BFGS: 57 16:00:44 -65.469345 0.868948 BFGS: 58 16:00:44 -65.505763 0.871477 BFGS: 59 16:00:44 -65.543267 0.872411 BFGS: 60 16:00:44 -65.582599 0.871569 BFGS: 61 16:00:44 -65.624294 0.868717 BFGS: 62 16:00:44 -65.668633 0.863558 BFGS: 63 16:00:44 -65.715653 0.855731 BFGS: 64 16:00:44 -65.764732 0.844915 BFGS: 65 16:00:44 -65.809709 0.832496 BFGS: 66 16:00:44 -65.851872 0.818549 BFGS: 67 16:00:44 -65.891955 0.803113 BFGS: 68 16:00:44 -65.930389 0.786199 BFGS: 69 16:00:44 -65.967438 0.767805 BFGS: 70 16:00:44 -66.003264 0.747915 BFGS: 71 16:00:44 -66.037966 0.726507 BFGS: 72 16:00:44 -66.071604 0.703554 BFGS: 73 16:00:44 -66.104213 0.679025 BFGS: 74 16:00:44 -66.135811 0.652887 BFGS: 75 16:00:44 -66.166404 0.625109 BFGS: 76 16:00:44 -66.195995 0.595657 BFGS: 77 16:00:44 -66.224582 0.564500 BFGS: 78 16:00:44 -66.252165 0.541134 BFGS: 79 16:00:44 -66.278742 0.538879 BFGS: 80 16:00:44 -66.304319 0.534356 BFGS: 81 16:00:44 -66.328900 0.527476 BFGS: 82 16:00:44 -66.352496 0.518049 BFGS: 83 16:00:44 -66.375117 0.505763 BFGS: 84 16:00:44 -66.396775 0.490144 BFGS: 85 16:00:44 -66.417472 0.470506 BFGS: 86 16:00:44 -66.437196 0.445867 BFGS: 87 16:00:44 -66.455905 0.414802 BFGS: 88 16:00:44 -66.473503 0.375178 BFGS: 89 16:00:44 -66.489797 0.323536 BFGS: 90 16:00:44 -66.504405 0.253366 BFGS: 91 16:00:44 -66.516432 0.147659 BFGS: 92 16:00:44 -66.521899 0.099426 BFGS: 93 16:00:44 -66.524598 0.091263 BFGS: 94 16:00:44 -66.526999 0.072595 BFGS: 95 16:00:44 -66.527368 0.064849 BFGS: 96 16:00:44 -66.527563 0.058756 BFGS: 97 16:00:44 -66.527897 0.046290 BFGS: 98 16:00:44 -66.528307 0.027766 BFGS: 99 16:00:44 -66.528604 0.024749 BFGS: 100 16:00:44 -66.528731 0.020031 BFGS: 101 16:00:44 -66.528788 0.014957 BFGS: 102 16:00:44 -66.528829 0.007102 BFGS: 103 16:00:44 -66.528847 0.002620 BFGS: 104 16:00:45 -66.528850 0.001066 BFGS: 105 16:00:45 -66.528850 0.000228 BFGS: 106 16:00:45 -66.528850 0.000130 BFGS: 107 16:00:45 -66.528850 0.000040 BFGS: 108 16:00:45 -66.528850 0.000008 BFGS: 109 16:00:45 -66.528850 0.000001 BFGS: 110 16:00:45 -66.528850 0.000000 BFGS: 111 16:00:45 -66.528850 0.000000 Minimization converged after 111 steps. Maximum force component: 1.3880061387224053e-09 eV/Angstrom Maximum stress component: 1.566001978767381e-10 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'] basis = [[9.92432773e-36 2.77885534e-01 1.44179473e-32] [0.00000000e+00 7.22114466e-01 9.61196488e-32] [9.90473271e-36 7.77885534e-01 5.00000000e-01] [2.35098870e-38 2.22114466e-01 5.00000000e-01] [5.00000000e-01 2.77885534e-01 5.00000000e-01] [5.00000000e-01 7.22114466e-01 5.00000000e-01] [5.00000000e-01 7.77885534e-01 5.76717893e-32] [5.00000000e-01 2.22114466e-01 3.84478595e-32] [2.08729004e-01 1.00000000e+00 2.62437078e-36] [7.91270996e-01 1.00000000e+00 0.00000000e+00] [2.08729004e-01 5.00000000e-01 5.00000000e-01] [7.91270996e-01 5.00000000e-01 5.00000000e-01] [7.08729004e-01 1.00000000e+00 5.00000000e-01] [2.91270996e-01 1.00000000e+00 5.00000000e-01] [7.08729004e-01 5.00000000e-01 2.88358946e-32] [2.91270996e-01 5.00000000e-01 2.88358946e-32]] cellpar = Cell([[6.442290000813932, -2.578687579615671e-53, 7.92063396173241e-38], [-2.437628985766301e-53, 7.9172001518752415, 6.669462930364037e-16], [5.085228589453593e-37, 3.889213496511892e-16, 5.129420175453862]]) forces = [[-4.27353601e-63 1.38800614e-09 1.16925874e-25] [ 4.27353601e-63 -1.38800614e-09 -1.16925874e-25] [-4.27353601e-63 1.38800614e-09 1.16925874e-25] [ 4.27353719e-63 -1.38800614e-09 -1.16925862e-25] [ 1.98518388e-32 1.38800614e-09 1.16925874e-25] [-1.98518388e-32 -1.38800614e-09 -1.16925874e-25] [ 2.04722087e-32 1.38800614e-09 1.16925874e-25] [-1.98518388e-32 -1.38800614e-09 -1.16925874e-25] [ 7.59243114e-10 -3.03906032e-63 9.33470365e-48] [-7.59243114e-10 6.29189630e-48 8.29827929e-32] [ 7.59243114e-10 -2.39691287e-48 -3.16124925e-32] [-7.59243114e-10 5.39305397e-48 7.11281082e-32] [ 7.59243114e-10 -2.39691287e-48 -3.16124925e-32] [-7.59243114e-10 -4.79382575e-48 -6.32249850e-32] [ 7.59243114e-10 -3.03906032e-63 9.33470365e-48] [-7.59243114e-10 4.79382575e-48 6.32249850e-32]] stress = [-1.56600198e-10 -2.36432426e-11 -1.12830860e-10 1.27752595e-29 8.43379962e-48 -9.78853027e-64] energy per atom = -4.158053129632561 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0