element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:13:39 -339.371133 9.324174 BFGS: 1 15:13:39 -340.942862 9.306384 BFGS: 2 15:13:39 -342.475357 9.286808 BFGS: 3 15:13:39 -343.977220 9.266045 BFGS: 4 15:13:39 -345.454192 9.244432 BFGS: 5 15:13:39 -346.910448 9.222165 BFGS: 6 15:13:39 -348.349169 9.199358 BFGS: 7 15:13:39 -349.772852 9.176072 BFGS: 8 15:13:39 -351.183489 9.152335 BFGS: 9 15:13:39 -352.582688 9.128151 BFGS: 10 15:13:39 -353.971759 9.103509 BFGS: 11 15:13:40 -355.351773 9.078385 BFGS: 12 15:13:40 -356.723609 9.052750 BFGS: 13 15:13:40 -358.087991 9.026567 BFGS: 14 15:13:40 -359.445508 8.999796 BFGS: 15 15:13:40 -360.796646 8.972393 BFGS: 16 15:13:40 -362.142125 8.947619 BFGS: 17 15:13:40 -363.482127 8.918916 BFGS: 18 15:13:40 -364.816712 8.889420 BFGS: 19 15:13:40 -366.146060 8.859079 BFGS: 20 15:13:40 -367.470296 8.827842 BFGS: 21 15:13:40 -368.789499 8.795651 BFGS: 22 15:13:40 -370.103703 8.762449 BFGS: 23 15:13:40 -371.412900 8.728173 BFGS: 24 15:13:40 -372.717043 8.692760 BFGS: 25 15:13:40 -374.016050 8.656142 BFGS: 26 15:13:40 -375.309804 8.618248 BFGS: 27 15:13:40 -376.598156 8.579005 BFGS: 28 15:13:40 -377.880926 8.538337 BFGS: 29 15:13:40 -379.157906 8.496163 BFGS: 30 15:13:40 -380.428860 8.452404 BFGS: 31 15:13:40 -381.693526 8.406974 BFGS: 32 15:13:40 -382.951621 8.359788 BFGS: 33 15:13:40 -384.202838 8.310759 BFGS: 34 15:13:40 -385.446849 8.259797 BFGS: 35 15:13:40 -386.683309 8.206812 BFGS: 36 15:13:40 -387.911857 8.151715 BFGS: 37 15:13:40 -389.132529 8.101169 BFGS: 38 15:13:40 -390.345214 8.041692 BFGS: 39 15:13:40 -391.548827 7.979822 BFGS: 40 15:13:40 -392.742951 7.915471 BFGS: 41 15:13:40 -393.927333 7.855323 BFGS: 42 15:13:40 -395.102274 7.785831 BFGS: 43 15:13:40 -396.266400 7.713574 BFGS: 44 15:13:40 -397.419271 7.638471 BFGS: 45 15:13:40 -398.560431 7.560438 BFGS: 46 15:13:40 -399.689415 7.479390 BFGS: 47 15:13:41 -400.805749 7.395242 BFGS: 48 15:13:41 -401.908951 7.307911 BFGS: 49 15:13:41 -402.998530 7.217313 BFGS: 50 15:13:41 -404.073991 7.123365 BFGS: 51 15:13:41 -405.135098 7.029420 BFGS: 52 15:13:41 -406.181640 6.932000 BFGS: 53 15:13:41 -407.213480 6.834412 BFGS: 54 15:13:41 -408.229443 6.726379 BFGS: 55 15:13:41 -409.228665 6.614574 BFGS: 56 15:13:41 -410.210617 6.498928 BFGS: 57 15:13:41 -411.174739 6.379360 BFGS: 58 15:13:41 -412.121024 6.262714 BFGS: 59 15:13:41 -413.048742 6.134991 BFGS: 60 15:13:41 -413.956853 6.003131 BFGS: 61 15:13:41 -414.844775 5.867019 BFGS: 62 15:13:41 -415.713570 5.740518 BFGS: 63 15:13:41 -416.562182 5.602875 BFGS: 64 15:13:41 -417.388927 5.453692 BFGS: 65 15:13:41 -418.192930 5.299934 BFGS: 66 15:13:41 -418.973503 5.141457 BFGS: 67 15:13:41 -419.729952 4.978180 BFGS: 68 15:13:41 -420.461563 4.810002 BFGS: 69 15:13:41 -421.167608 4.636826 BFGS: 70 15:13:41 -421.847344 4.458549 BFGS: 71 15:13:41 -422.500010 4.275067 BFGS: 72 15:13:41 -423.124827 4.086275 BFGS: 73 15:13:41 -423.721002 3.892065 BFGS: 74 15:13:41 -424.287721 3.692324 BFGS: 75 15:13:41 -424.824156 3.486938 BFGS: 76 15:13:41 -425.329458 3.275791 BFGS: 77 15:13:41 -425.802761 3.058763 BFGS: 78 15:13:41 -426.243180 2.835731 BFGS: 79 15:13:41 -426.649809 2.606570 BFGS: 80 15:13:41 -427.021725 2.371149 BFGS: 81 15:13:42 -427.357985 2.129335 BFGS: 82 15:13:42 -427.657622 1.880993 BFGS: 83 15:13:42 -427.919653 1.625980 BFGS: 84 15:13:42 -428.143069 1.364152 BFGS: 85 15:13:42 -428.326841 1.095357 BFGS: 86 15:13:42 -428.469917 0.819433 BFGS: 87 15:13:42 -428.571220 0.536208 BFGS: 88 15:13:42 -428.629646 0.245477 BFGS: 89 15:13:42 -428.644785 0.008902 BFGS: 90 15:13:42 -428.644795 0.006252 BFGS: 91 15:13:42 -428.644798 0.004169 BFGS: 92 15:13:42 -428.644800 0.000819 BFGS: 93 15:13:42 -428.644801 0.000215 BFGS: 94 15:13:42 -428.644801 0.000187 BFGS: 95 15:13:42 -428.644801 0.000001 BFGS: 96 15:13:42 -428.644801 0.000000 BFGS: 97 15:13:42 -428.644801 0.000000 Minimization converged after 97 steps. Maximum force component: 1.9760132587273374e-10 eV/Angstrom Maximum stress component: 7.889288697303411e-13 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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 7.50397385e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 8.96307988e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [7.61281485e-34 5.00000000e-01 7.50000000e-01] [6.82429141e-01 6.82429141e-01 6.82429141e-01] [3.17570859e-01 3.17570859e-01 6.82429141e-01] [3.17570859e-01 6.82429141e-01 3.17570859e-01] [6.82429141e-01 3.17570859e-01 3.17570859e-01] [1.82429141e-01 1.82429141e-01 8.17570859e-01] [8.17570859e-01 8.17570859e-01 8.17570859e-01] [1.82429141e-01 8.17570859e-01 1.82429141e-01] [8.17570859e-01 1.82429141e-01 1.82429141e-01] [3.17570859e-01 3.17570859e-01 3.17570859e-01] [6.82429141e-01 6.82429141e-01 3.17570859e-01] [6.82429141e-01 3.17570859e-01 6.82429141e-01] [3.17570859e-01 6.82429141e-01 6.82429141e-01] [8.17570859e-01 8.17570859e-01 1.82429141e-01] [1.82429141e-01 1.82429141e-01 1.82429141e-01] [8.17570859e-01 1.82429141e-01 8.17570859e-01] [1.82429141e-01 8.17570859e-01 8.17570859e-01] [0.00000000e+00 3.11111931e-01 1.15861754e-01] [1.58345365e-36 6.88888069e-01 1.15861754e-01] [1.81011282e-36 3.11111931e-01 8.84138246e-01] [0.00000000e+00 6.88888069e-01 8.84138246e-01] [1.15861754e-01 0.00000000e+00 3.11111931e-01] [1.15861754e-01 0.00000000e+00 6.88888069e-01] [8.84138246e-01 0.00000000e+00 3.11111931e-01] [8.84138246e-01 0.00000000e+00 6.88888069e-01] [3.11111931e-01 1.15861754e-01 0.00000000e+00] [6.88888069e-01 1.15861754e-01 2.08443718e-35] [3.11111931e-01 8.84138246e-01 3.75198693e-34] [6.88888069e-01 8.84138246e-01 5.41953667e-34] [8.11111931e-01 5.00000000e-01 3.84138246e-01] [1.88888069e-01 5.00000000e-01 3.84138246e-01] [8.11111931e-01 5.00000000e-01 6.15861754e-01] [1.88888069e-01 5.00000000e-01 6.15861754e-01] [5.00000000e-01 6.15861754e-01 1.88888069e-01] [5.00000000e-01 6.15861754e-01 8.11111931e-01] [5.00000000e-01 3.84138246e-01 1.88888069e-01] [5.00000000e-01 3.84138246e-01 8.11111931e-01] [6.15861754e-01 8.11111931e-01 5.00000000e-01] [6.15861754e-01 1.88888069e-01 5.00000000e-01] [3.84138246e-01 8.11111931e-01 5.00000000e-01] [3.84138246e-01 1.88888069e-01 5.00000000e-01]] cellpar = Cell([[9.239568176580358, 5.556512301248949e-32, -2.3075692766419642e-32], [4.6826392735299365e-32, 9.239568176580358, 2.0851412290277905e-18], [2.3007789291484328e-32, 2.085141229027735e-18, 9.239568176580358]]) forces = [[-3.64436706e-30 -2.19165766e-62 9.10175594e-63] [ 4.85915608e-30 2.92221022e-62 -1.21356746e-62] [-2.46263404e-62 -4.85915608e-30 -1.09659093e-48] [ 2.46263404e-62 4.85915608e-30 1.09659093e-48] [-6.04998183e-63 -5.48295466e-49 -2.42957804e-30] [ 1.20999637e-62 1.09659093e-48 4.85915608e-30] [-4.26488386e-12 -4.26488386e-12 -4.26488386e-12] [ 4.26488386e-12 4.26488386e-12 -4.26488386e-12] [ 4.26488386e-12 -4.26488386e-12 4.26488386e-12] [-4.26488386e-12 4.26488386e-12 4.26488386e-12] [-4.26488386e-12 -4.26488386e-12 4.26488386e-12] [ 4.26488386e-12 4.26488386e-12 4.26488386e-12] [-4.26488386e-12 4.26488386e-12 -4.26488386e-12] [ 4.26488386e-12 -4.26488386e-12 -4.26488386e-12] [ 4.26488386e-12 4.26488386e-12 4.26488386e-12] [-4.26488386e-12 -4.26488386e-12 4.26488386e-12] [-4.26488386e-12 4.26488386e-12 -4.26488386e-12] [ 4.26488386e-12 -4.26488386e-12 -4.26488386e-12] [ 4.26488386e-12 4.26488386e-12 -4.26488386e-12] [-4.26488386e-12 -4.26488386e-12 -4.26488386e-12] [ 4.26488386e-12 -4.26488386e-12 4.26488386e-12] [-4.26488386e-12 4.26488386e-12 4.26488386e-12] [-1.39093365e-43 6.96446351e-11 -1.97601326e-10] [ 1.21478902e-30 -6.96446351e-11 -1.97601326e-10] [ 1.21478902e-30 6.96446351e-11 1.97601326e-10] [-2.42957804e-30 -6.96446351e-11 1.97601326e-10] [-1.97601326e-10 1.45022767e-29 6.96446351e-11] [-1.97601326e-10 -1.57170657e-29 -6.96446351e-11] [ 1.97601326e-10 1.57170657e-29 6.96446351e-11] [ 1.97601326e-10 -1.69318547e-29 -6.96446351e-11] [ 6.96446351e-11 -1.97601326e-10 -4.45937152e-29] [-6.96446351e-11 -1.97601326e-10 -4.21641371e-29] [ 6.96446351e-11 1.97601326e-10 4.45937152e-29] [-6.96446351e-11 1.97601326e-10 4.21641371e-29] [ 6.96446351e-11 4.70232932e-29 1.97601326e-10] [-6.96446351e-11 4.21641371e-29 1.97601326e-10] [ 6.96446351e-11 -4.45937152e-29 -1.97601326e-10] [-6.96446351e-11 -4.94528712e-29 -1.97601326e-10] [-4.85915608e-30 -1.97601326e-10 -6.96446351e-11] [-8.28024433e-43 -1.97601326e-10 6.96446351e-11] [-2.42957804e-30 1.97601326e-10 -6.96446351e-11] [ 2.42957804e-30 1.97601326e-10 6.96446351e-11] [-1.97601326e-10 6.96446351e-11 1.32874877e-29] [-1.97601326e-10 -6.96446351e-11 -1.81466437e-29] [ 1.97601326e-10 6.96446351e-11 2.05762218e-29] [ 1.97601326e-10 -6.96446351e-11 -1.57170657e-29]] stress = [ 7.88928870e-13 7.88928870e-13 7.88928870e-13 3.56475908e-31 -5.77533396e-34 -3.89195549e-52] energy per atom = -9.318365232778671 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0