element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 17:19:02 -60.429086 9.7132 BFGS: 1 17:19:02 -61.956034 9.6791 BFGS: 2 17:19:02 -63.446638 9.5355 BFGS: 3 17:19:02 -64.882639 9.4094 BFGS: 4 17:19:02 -66.249330 9.3793 BFGS: 5 17:19:02 -67.548520 9.2228 BFGS: 6 17:19:02 -68.790175 8.9991 BFGS: 7 17:19:02 -69.974445 8.6620 BFGS: 8 17:19:02 -71.101387 8.2234 BFGS: 9 17:19:02 -72.167863 7.6776 BFGS: 10 17:19:02 -73.162186 7.0343 BFGS: 11 17:19:02 -74.068499 6.2542 BFGS: 12 17:19:02 -74.871247 5.3378 BFGS: 13 17:19:02 -75.548896 4.2649 BFGS: 14 17:19:03 -76.078062 3.0840 BFGS: 15 17:19:03 -76.430018 1.6972 BFGS: 16 17:19:03 -76.553495 0.1864 BFGS: 17 17:19:03 -76.554559 0.2286 BFGS: 18 17:19:03 -76.561945 0.5646 BFGS: 19 17:19:03 -76.579286 1.7615 BFGS: 20 17:19:03 -76.644938 2.0812 BFGS: 21 17:19:03 -76.738630 2.2033 BFGS: 22 17:19:03 -76.854784 2.2017 BFGS: 23 17:19:03 -76.991772 2.2364 BFGS: 24 17:19:03 -77.151176 2.2607 BFGS: 25 17:19:03 -77.335246 2.3068 BFGS: 26 17:19:03 -77.547366 2.3791 BFGS: 27 17:19:03 -77.789453 2.4515 BFGS: 28 17:19:03 -78.064855 2.5338 BFGS: 29 17:19:03 -78.376937 2.6316 BFGS: 30 17:19:03 -78.730171 2.7368 BFGS: 31 17:19:03 -79.127567 2.8554 BFGS: 32 17:19:03 -79.574742 3.0107 BFGS: 33 17:19:03 -80.075485 3.1515 BFGS: 34 17:19:04 -80.638913 3.4912 BFGS: 35 17:19:04 -81.276617 3.8286 BFGS: 36 17:19:04 -81.994729 4.2023 BFGS: 37 17:19:04 -82.793196 4.6020 BFGS: 38 17:19:04 -83.651941 5.0326 BFGS: 39 17:19:04 -84.573136 5.4886 BFGS: 40 17:19:04 -85.560087 5.9439 BFGS: 41 17:19:04 -86.616926 6.4289 BFGS: 42 17:19:04 -87.746472 6.9389 BFGS: 43 17:19:04 -88.953430 7.4769 BFGS: 44 17:19:04 -90.242598 8.0446 BFGS: 45 17:19:04 -91.620047 8.6559 BFGS: 46 17:19:04 -93.089049 9.2817 BFGS: 47 17:19:04 -94.662785 9.9939 BFGS: 48 17:19:04 -96.338086 10.7013 BFGS: 49 17:19:04 -98.128879 11.4301 BFGS: 50 17:19:04 -100.036797 12.1879 BFGS: 51 17:19:04 -102.066573 12.9819 BFGS: 52 17:19:04 -104.222714 13.7775 BFGS: 53 17:19:04 -106.516014 14.6945 BFGS: 54 17:19:04 -108.928955 15.4625 BFGS: 55 17:19:04 -111.485958 16.2743 BFGS: 56 17:19:04 -114.156431 16.9754 BFGS: 57 17:19:04 -116.942723 17.5988 BFGS: 58 17:19:04 -119.818016 18.0883 BFGS: 59 17:19:04 -122.748726 18.3769 BFGS: 60 17:19:04 -125.688788 18.3457 BFGS: 61 17:19:04 -128.587033 17.9229 BFGS: 62 17:19:05 -131.372451 17.0094 BFGS: 63 17:19:05 -133.939211 15.3833 BFGS: 64 17:19:05 -136.166082 12.8640 BFGS: 65 17:19:05 -137.878382 9.1331 BFGS: 66 17:19:05 -138.878024 3.9235 BFGS: 67 17:19:05 -139.037641 0.8118 BFGS: 68 17:19:05 -139.050208 0.4795 BFGS: 69 17:19:05 -139.051743 0.2720 BFGS: 70 17:19:05 -139.052502 0.0145 BFGS: 71 17:19:05 -139.052505 0.0064 BFGS: 72 17:19:05 -139.052506 0.0000 BFGS: 73 17:19:05 -139.052506 0.0000 Minimization converged after 73 steps. Maximum force component: 5.765202580384225e-09 eV/Angstrom Maximum stress component: 5.428860600542455e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.50000000e-01 7.50000000e-01 5.83232213e-33] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.83232213e-33] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01]] cellpar = Cell([[4.226773272405235, -7.953869975821194e-35, -6.797860535372028e-32], [-2.497157136942288e-35, 4.22677327240525, 1.7905113990921013e-16], [7.148985896565878e-32, 8.233503615913091e-17, 4.226773272414717]]) forces = [[-5.76520258e-09 -5.76520258e-09 -2.44220886e-25] [ 5.76520258e-09 5.76520258e-09 2.44220808e-25] [ 5.76520258e-09 -5.76520258e-09 -2.44220873e-25] [-5.76520258e-09 5.76520258e-09 2.44220873e-25] [-5.76520258e-09 -5.76520258e-09 -2.44220912e-25] [ 5.76520258e-09 5.76520258e-09 2.44220814e-25] [ 5.76520258e-09 -5.76520258e-09 -2.44220871e-25] [-5.76520258e-09 5.76520258e-09 2.44220899e-25]] stress = [ 4.20158515e-10 4.20158515e-10 5.42886060e-10 -1.18237710e-25 -2.75970427e-33 3.38822546e-49] energy per atom = -17.381563217920274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI8_139_h, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.