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 16:52:28 -60.401512 2.0748 BFGS: 1 16:52:28 -60.571681 2.0024 BFGS: 2 16:52:28 -60.800960 1.8725 BFGS: 3 16:52:28 -60.994657 1.7413 BFGS: 4 16:52:28 -61.169017 1.7014 BFGS: 5 16:52:28 -61.332468 1.8611 BFGS: 6 16:52:28 -61.490226 1.9641 BFGS: 7 16:52:28 -61.646632 2.0197 BFGS: 8 16:52:28 -61.802978 2.0386 BFGS: 9 16:52:28 -61.959212 2.0297 BFGS: 10 16:52:28 -62.114721 1.9999 BFGS: 11 16:52:28 -62.268695 1.9546 BFGS: 12 16:52:28 -62.420306 1.8981 BFGS: 13 16:52:28 -62.568789 1.8336 BFGS: 14 16:52:28 -62.713478 1.7634 BFGS: 15 16:52:28 -62.853808 1.6891 BFGS: 16 16:52:28 -62.989301 1.6121 BFGS: 17 16:52:28 -63.119556 1.5335 BFGS: 18 16:52:28 -63.244238 1.4541 BFGS: 19 16:52:28 -63.363068 1.3746 BFGS: 20 16:52:28 -63.475824 1.2958 BFGS: 21 16:52:28 -63.582339 1.2183 BFGS: 22 16:52:28 -63.682505 1.1428 BFGS: 23 16:52:28 -63.776279 1.0699 BFGS: 24 16:52:28 -63.863692 1.0005 BFGS: 25 16:52:28 -63.944858 0.9352 BFGS: 26 16:52:28 -64.019416 0.8755 BFGS: 27 16:52:28 -64.086533 0.8231 BFGS: 28 16:52:28 -64.147061 0.7785 BFGS: 29 16:52:28 -64.201897 0.7418 BFGS: 30 16:52:28 -64.251960 0.7134 BFGS: 31 16:52:28 -64.298176 0.6934 BFGS: 32 16:52:28 -64.341453 0.6816 BFGS: 33 16:52:28 -64.382654 0.6780 BFGS: 34 16:52:28 -64.422577 0.6821 BFGS: 35 16:52:28 -64.461928 0.6934 BFGS: 36 16:52:28 -64.501313 0.7111 BFGS: 37 16:52:28 -64.541180 0.7343 BFGS: 38 16:52:28 -64.582106 0.7618 BFGS: 39 16:52:28 -64.624606 0.7919 BFGS: 40 16:52:29 -64.669087 0.8236 BFGS: 41 16:52:29 -64.715755 0.8554 BFGS: 42 16:52:29 -64.764610 0.8863 BFGS: 43 16:52:29 -64.815455 0.9148 BFGS: 44 16:52:29 -64.867906 0.9399 BFGS: 45 16:52:29 -64.921409 0.9604 BFGS: 46 16:52:29 -64.975267 0.9752 BFGS: 47 16:52:29 -65.028811 0.9832 BFGS: 48 16:52:29 -65.081545 0.9837 BFGS: 49 16:52:29 -65.132966 0.9758 BFGS: 50 16:52:29 -65.182613 0.9593 BFGS: 51 16:52:29 -65.230106 0.9340 BFGS: 52 16:52:29 -65.275195 0.9002 BFGS: 53 16:52:29 -65.317800 0.8584 BFGS: 54 16:52:29 -65.358052 0.8529 BFGS: 55 16:52:29 -65.396308 0.8596 BFGS: 56 16:52:29 -65.433150 0.8650 BFGS: 57 16:52:29 -65.469345 0.8689 BFGS: 58 16:52:29 -65.505763 0.8715 BFGS: 59 16:52:29 -65.543267 0.8724 BFGS: 60 16:52:29 -65.582599 0.8716 BFGS: 61 16:52:29 -65.624294 0.8687 BFGS: 62 16:52:29 -65.668633 0.8636 BFGS: 63 16:52:29 -65.715653 0.8557 BFGS: 64 16:52:29 -65.764732 0.8449 BFGS: 65 16:52:29 -65.809709 0.8325 BFGS: 66 16:52:29 -65.851872 0.8185 BFGS: 67 16:52:29 -65.891955 0.8031 BFGS: 68 16:52:29 -65.930389 0.7862 BFGS: 69 16:52:29 -65.967438 0.7678 BFGS: 70 16:52:29 -66.003264 0.7479 BFGS: 71 16:52:29 -66.037966 0.7265 BFGS: 72 16:52:29 -66.071604 0.7036 BFGS: 73 16:52:29 -66.104213 0.6790 BFGS: 74 16:52:29 -66.135811 0.6529 BFGS: 75 16:52:29 -66.166404 0.6251 BFGS: 76 16:52:29 -66.195995 0.5957 BFGS: 77 16:52:29 -66.224582 0.5645 BFGS: 78 16:52:29 -66.252165 0.5411 BFGS: 79 16:52:29 -66.278742 0.5389 BFGS: 80 16:52:29 -66.304319 0.5344 BFGS: 81 16:52:29 -66.328900 0.5275 BFGS: 82 16:52:29 -66.352496 0.5180 BFGS: 83 16:52:29 -66.375117 0.5058 BFGS: 84 16:52:29 -66.396775 0.4901 BFGS: 85 16:52:29 -66.417472 0.4705 BFGS: 86 16:52:29 -66.437196 0.4459 BFGS: 87 16:52:29 -66.455905 0.4148 BFGS: 88 16:52:29 -66.473503 0.3752 BFGS: 89 16:52:29 -66.489797 0.3235 BFGS: 90 16:52:29 -66.504405 0.2534 BFGS: 91 16:52:29 -66.516432 0.1477 BFGS: 92 16:52:29 -66.521899 0.0994 BFGS: 93 16:52:29 -66.524598 0.0913 BFGS: 94 16:52:29 -66.526999 0.0726 BFGS: 95 16:52:29 -66.527368 0.0648 BFGS: 96 16:52:29 -66.527563 0.0588 BFGS: 97 16:52:29 -66.527897 0.0463 BFGS: 98 16:52:30 -66.528307 0.0278 BFGS: 99 16:52:30 -66.528604 0.0247 BFGS: 100 16:52:30 -66.528731 0.0200 BFGS: 101 16:52:30 -66.528788 0.0150 BFGS: 102 16:52:30 -66.528829 0.0071 BFGS: 103 16:52:30 -66.528847 0.0026 BFGS: 104 16:52:30 -66.528850 0.0011 BFGS: 105 16:52:30 -66.528850 0.0002 BFGS: 106 16:52:30 -66.528850 0.0001 BFGS: 107 16:52:30 -66.528850 0.0000 BFGS: 108 16:52:30 -66.528850 0.0000 BFGS: 109 16:52:30 -66.528850 0.0000 BFGS: 110 16:52:30 -66.528850 0.0000 BFGS: 111 16:52:30 -66.528850 0.0000 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