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 09:43:34 -60.401512 2.074788 BFGS: 1 09:43:34 -60.571681 2.002429 BFGS: 2 09:43:34 -60.800960 1.872539 BFGS: 3 09:43:34 -60.994657 1.741299 BFGS: 4 09:43:34 -61.169017 1.701404 BFGS: 5 09:43:34 -61.332468 1.861101 BFGS: 6 09:43:34 -61.490226 1.964080 BFGS: 7 09:43:34 -61.646632 2.019670 BFGS: 8 09:43:34 -61.802978 2.038592 BFGS: 9 09:43:35 -61.959212 2.029662 BFGS: 10 09:43:35 -62.114721 1.999856 BFGS: 11 09:43:35 -62.268695 1.954618 BFGS: 12 09:43:35 -62.420306 1.898141 BFGS: 13 09:43:35 -62.568789 1.833602 BFGS: 14 09:43:35 -62.713478 1.763357 BFGS: 15 09:43:35 -62.853808 1.689119 BFGS: 16 09:43:35 -62.989301 1.612148 BFGS: 17 09:43:35 -63.119556 1.533502 BFGS: 18 09:43:35 -63.244238 1.454068 BFGS: 19 09:43:35 -63.363068 1.374605 BFGS: 20 09:43:35 -63.475824 1.295799 BFGS: 21 09:43:35 -63.582339 1.218308 BFGS: 22 09:43:36 -63.682505 1.142792 BFGS: 23 09:43:36 -63.776279 1.069939 BFGS: 24 09:43:36 -63.863692 1.000486 BFGS: 25 09:43:36 -63.944858 0.935233 BFGS: 26 09:43:36 -64.019416 0.875517 BFGS: 27 09:43:36 -64.086533 0.823137 BFGS: 28 09:43:36 -64.147061 0.778482 BFGS: 29 09:43:36 -64.201897 0.741848 BFGS: 30 09:43:36 -64.251960 0.713447 BFGS: 31 09:43:36 -64.298176 0.693383 BFGS: 32 09:43:36 -64.341453 0.681621 BFGS: 33 09:43:36 -64.382654 0.677970 BFGS: 34 09:43:36 -64.422577 0.682066 BFGS: 35 09:43:36 -64.461928 0.693356 BFGS: 36 09:43:36 -64.501313 0.711100 BFGS: 37 09:43:36 -64.541180 0.734345 BFGS: 38 09:43:36 -64.582106 0.761758 BFGS: 39 09:43:36 -64.624606 0.791933 BFGS: 40 09:43:36 -64.669087 0.823578 BFGS: 41 09:43:36 -64.715755 0.855437 BFGS: 42 09:43:36 -64.764610 0.886265 BFGS: 43 09:43:36 -64.815455 0.914828 BFGS: 44 09:43:36 -64.867906 0.939923 BFGS: 45 09:43:37 -64.921409 0.960395 BFGS: 46 09:43:37 -64.975267 0.975150 BFGS: 47 09:43:37 -65.028811 0.983225 BFGS: 48 09:43:37 -65.081545 0.983681 BFGS: 49 09:43:37 -65.132966 0.975842 BFGS: 50 09:43:38 -65.182613 0.959317 BFGS: 51 09:43:38 -65.230106 0.934019 BFGS: 52 09:43:38 -65.275195 0.900183 BFGS: 53 09:43:38 -65.317800 0.858375 BFGS: 54 09:43:38 -65.358052 0.852926 BFGS: 55 09:43:39 -65.396308 0.859593 BFGS: 56 09:43:39 -65.433150 0.864955 BFGS: 57 09:43:39 -65.469345 0.868948 BFGS: 58 09:43:40 -65.505763 0.871477 BFGS: 59 09:43:40 -65.543267 0.872411 BFGS: 60 09:43:40 -65.582599 0.871569 BFGS: 61 09:43:41 -65.624294 0.868717 BFGS: 62 09:43:41 -65.668633 0.863558 BFGS: 63 09:43:41 -65.715653 0.855731 BFGS: 64 09:43:42 -65.764732 0.844915 BFGS: 65 09:43:42 -65.809709 0.832496 BFGS: 66 09:43:42 -65.851872 0.818549 BFGS: 67 09:43:42 -65.891955 0.803113 BFGS: 68 09:43:43 -65.930389 0.786199 BFGS: 69 09:43:43 -65.967438 0.767805 BFGS: 70 09:43:43 -66.003264 0.747915 BFGS: 71 09:43:44 -66.037966 0.726507 BFGS: 72 09:43:44 -66.071604 0.703554 BFGS: 73 09:43:44 -66.104213 0.679025 BFGS: 74 09:43:44 -66.135811 0.652887 BFGS: 75 09:43:44 -66.166404 0.625109 BFGS: 76 09:43:44 -66.195995 0.595657 BFGS: 77 09:43:44 -66.224582 0.564500 BFGS: 78 09:43:44 -66.252165 0.541134 BFGS: 79 09:43:44 -66.278742 0.538879 BFGS: 80 09:43:44 -66.304319 0.534356 BFGS: 81 09:43:44 -66.328900 0.527476 BFGS: 82 09:43:44 -66.352496 0.518049 BFGS: 83 09:43:44 -66.375117 0.505763 BFGS: 84 09:43:44 -66.396775 0.490144 BFGS: 85 09:43:44 -66.417472 0.470506 BFGS: 86 09:43:44 -66.437196 0.445867 BFGS: 87 09:43:44 -66.455905 0.414802 BFGS: 88 09:43:44 -66.473503 0.375178 BFGS: 89 09:43:45 -66.489797 0.323536 BFGS: 90 09:43:45 -66.504405 0.253366 BFGS: 91 09:43:45 -66.516432 0.147659 BFGS: 92 09:43:46 -66.521899 0.099426 BFGS: 93 09:43:46 -66.524598 0.091263 BFGS: 94 09:43:46 -66.526999 0.072595 BFGS: 95 09:43:46 -66.527368 0.064849 BFGS: 96 09:43:46 -66.527563 0.058756 BFGS: 97 09:43:47 -66.527897 0.046290 BFGS: 98 09:43:47 -66.528307 0.027766 BFGS: 99 09:43:47 -66.528604 0.024749 BFGS: 100 09:43:48 -66.528731 0.020031 BFGS: 101 09:43:48 -66.528788 0.014957 BFGS: 102 09:43:48 -66.528829 0.007102 BFGS: 103 09:43:49 -66.528847 0.002620 BFGS: 104 09:43:49 -66.528850 0.001066 BFGS: 105 09:43:49 -66.528850 0.000228 BFGS: 106 09:43:50 -66.528850 0.000130 BFGS: 107 09:43:50 -66.528850 0.000040 BFGS: 108 09:43:51 -66.528850 0.000008 BFGS: 109 09:43:51 -66.528850 0.000001 BFGS: 110 09:43:51 -66.528850 0.000000 BFGS: 111 09:43:52 -66.528850 0.000000 Minimization converged after 111 steps. Maximum force component: 1.3880108685035604e-09 eV/Angstrom Maximum stress component: 1.56600147457978e-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 = [[1.97190509e-36 2.77885534e-01 1.20149561e-33] [1.59426433e-37 7.22114466e-01 3.12388859e-32] [1.96652300e-36 7.77885534e-01 5.00000000e-01] [0.00000000e+00 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 7.44927278e-32] [5.00000000e-01 2.22114466e-01 1.56194429e-32] [2.08729004e-01 1.00000000e+00 2.36282329e-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 1.68209385e-32] [2.91270996e-01 5.00000000e-01 1.68209385e-32]] cellpar = Cell([[6.442290000813933, -5.381531840759713e-54, 4.052580878197281e-38], [-3.360462124529578e-53, 7.9172001518752415, 1.323341070322115e-16], [9.077672648921766e-38, 2.225047913083285e-17, 5.129420175453862]]) forces = [[-5.89142356e-63 1.38801087e-09 2.32002697e-26] [ 7.94073550e-32 -1.38801087e-09 -2.32002697e-26] [-1.98518388e-32 1.38801087e-09 2.32002697e-26] [ 3.97036775e-32 -1.38801087e-09 -2.32002697e-26] [-5.89142356e-63 1.38801087e-09 2.32002697e-26] [ 1.58814710e-31 -1.38801087e-09 -2.32002697e-26] [-5.89142356e-63 1.38801087e-09 2.32002697e-26] [ 5.89142356e-63 -1.38801087e-09 -2.32002697e-26] [ 7.59223885e-10 -6.34213534e-64 4.77596662e-48] [-7.59223885e-10 5.48516660e-49 1.26449970e-31] [ 7.59223885e-10 -2.74258330e-49 -6.32249850e-32] [-7.59223885e-10 5.48516660e-49 1.26449970e-31] [ 7.59223885e-10 -1.21983783e-32 4.57207364e-48] [-7.59223885e-10 2.43967566e-32 1.26449970e-31] [ 7.59223885e-10 -6.34213534e-64 4.77596662e-48] [-7.59223885e-10 5.48516660e-49 1.26449970e-31]] stress = [-1.56600147e-10 -2.36433471e-11 -1.12830815e-10 1.78463390e-26 1.50552233e-48 -5.31963224e-64] energy per atom = -4.1580531296325605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0