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 14:20:10 -339.371133 9.3242 BFGS: 1 14:20:10 -340.942862 9.3064 BFGS: 2 14:20:10 -342.475357 9.2868 BFGS: 3 14:20:10 -343.977220 9.2660 BFGS: 4 14:20:10 -345.454192 9.2444 BFGS: 5 14:20:10 -346.910448 9.2222 BFGS: 6 14:20:10 -348.349169 9.1994 BFGS: 7 14:20:10 -349.772852 9.1761 BFGS: 8 14:20:10 -351.183489 9.1523 BFGS: 9 14:20:10 -352.582688 9.1282 BFGS: 10 14:20:10 -353.971759 9.1035 BFGS: 11 14:20:10 -355.351773 9.0784 BFGS: 12 14:20:10 -356.723609 9.0527 BFGS: 13 14:20:10 -358.087991 9.0266 BFGS: 14 14:20:10 -359.445508 8.9998 BFGS: 15 14:20:10 -360.796646 8.9724 BFGS: 16 14:20:10 -362.142125 8.9476 BFGS: 17 14:20:10 -363.482127 8.9189 BFGS: 18 14:20:10 -364.816712 8.8894 BFGS: 19 14:20:10 -366.146060 8.8591 BFGS: 20 14:20:10 -367.470296 8.8278 BFGS: 21 14:20:10 -368.789499 8.7957 BFGS: 22 14:20:10 -370.103703 8.7624 BFGS: 23 14:20:10 -371.412900 8.7282 BFGS: 24 14:20:10 -372.717043 8.6928 BFGS: 25 14:20:10 -374.016050 8.6561 BFGS: 26 14:20:10 -375.309804 8.6182 BFGS: 27 14:20:10 -376.598156 8.5790 BFGS: 28 14:20:10 -377.880926 8.5383 BFGS: 29 14:20:10 -379.157906 8.4962 BFGS: 30 14:20:10 -380.428860 8.4524 BFGS: 31 14:20:11 -381.693526 8.4070 BFGS: 32 14:20:11 -382.951621 8.3598 BFGS: 33 14:20:11 -384.202838 8.3108 BFGS: 34 14:20:11 -385.446849 8.2598 BFGS: 35 14:20:11 -386.683309 8.2068 BFGS: 36 14:20:11 -387.911857 8.1517 BFGS: 37 14:20:11 -389.132529 8.1012 BFGS: 38 14:20:11 -390.345214 8.0417 BFGS: 39 14:20:11 -391.548827 7.9798 BFGS: 40 14:20:11 -392.742951 7.9155 BFGS: 41 14:20:11 -393.927333 7.8553 BFGS: 42 14:20:11 -395.102274 7.7858 BFGS: 43 14:20:11 -396.266400 7.7136 BFGS: 44 14:20:11 -397.419271 7.6385 BFGS: 45 14:20:11 -398.560431 7.5604 BFGS: 46 14:20:11 -399.689415 7.4794 BFGS: 47 14:20:11 -400.805749 7.3952 BFGS: 48 14:20:11 -401.908951 7.3079 BFGS: 49 14:20:11 -402.998530 7.2173 BFGS: 50 14:20:11 -404.073991 7.1234 BFGS: 51 14:20:11 -405.135098 7.0294 BFGS: 52 14:20:11 -406.181640 6.9320 BFGS: 53 14:20:11 -407.213480 6.8344 BFGS: 54 14:20:11 -408.229443 6.7264 BFGS: 55 14:20:11 -409.228665 6.6146 BFGS: 56 14:20:11 -410.210617 6.4989 BFGS: 57 14:20:11 -411.174739 6.3794 BFGS: 58 14:20:11 -412.121024 6.2627 BFGS: 59 14:20:11 -413.048742 6.1350 BFGS: 60 14:20:11 -413.956853 6.0031 BFGS: 61 14:20:11 -414.844775 5.8670 BFGS: 62 14:20:11 -415.713570 5.7405 BFGS: 63 14:20:11 -416.562182 5.6029 BFGS: 64 14:20:11 -417.388927 5.4537 BFGS: 65 14:20:11 -418.192930 5.2999 BFGS: 66 14:20:12 -418.973503 5.1415 BFGS: 67 14:20:12 -419.729952 4.9782 BFGS: 68 14:20:12 -420.461563 4.8100 BFGS: 69 14:20:12 -421.167608 4.6368 BFGS: 70 14:20:12 -421.847344 4.4585 BFGS: 71 14:20:12 -422.500010 4.2751 BFGS: 72 14:20:12 -423.124827 4.0863 BFGS: 73 14:20:12 -423.721002 3.8921 BFGS: 74 14:20:12 -424.287721 3.6923 BFGS: 75 14:20:12 -424.824156 3.4869 BFGS: 76 14:20:12 -425.329458 3.2758 BFGS: 77 14:20:12 -425.802761 3.0588 BFGS: 78 14:20:12 -426.243180 2.8357 BFGS: 79 14:20:12 -426.649809 2.6066 BFGS: 80 14:20:12 -427.021725 2.3711 BFGS: 81 14:20:12 -427.357985 2.1293 BFGS: 82 14:20:12 -427.657622 1.8810 BFGS: 83 14:20:12 -427.919653 1.6260 BFGS: 84 14:20:12 -428.143069 1.3642 BFGS: 85 14:20:12 -428.326841 1.0954 BFGS: 86 14:20:12 -428.469917 0.8194 BFGS: 87 14:20:12 -428.571220 0.5362 BFGS: 88 14:20:12 -428.629646 0.2455 BFGS: 89 14:20:12 -428.644785 0.0089 BFGS: 90 14:20:12 -428.644795 0.0063 BFGS: 91 14:20:12 -428.644798 0.0042 BFGS: 92 14:20:12 -428.644800 0.0008 BFGS: 93 14:20:12 -428.644801 0.0002 BFGS: 94 14:20:12 -428.644801 0.0002 BFGS: 95 14:20:12 -428.644801 0.0000 BFGS: 96 14:20:12 -428.644801 0.0000 BFGS: 97 14:20:12 -428.644801 0.0000 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