element(s): ['Ca', 'Si'] AFLOW prototype label: AB3_tI32_139_de_im Parameter names: ['a', 'c/a', 'z2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2357', '1.5706013', '0.17404885', '0.66561473', '0.31457079', '0.10554489'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.17404885] [0.66561473 0. 0. ] [0.31457079 0.31457079 0.10554489]] spacegroup = 139 cell = [[7.2357, 0, 0], [0, 7.2357, 0], [0, 0, 11.3644]] ========================================= Step Time Energy fmax BFGS: 0 09:14:36 -228.425587 11.3515 BFGS: 1 09:14:36 -232.956282 11.4947 BFGS: 2 09:14:36 -236.623015 11.6141 BFGS: 3 09:14:36 -239.390357 11.7055 BFGS: 4 09:14:36 -241.561651 11.7750 BFGS: 5 09:14:36 -243.413139 11.8339 BFGS: 6 09:14:36 -245.099781 11.8892 BFGS: 7 09:14:36 -246.701033 11.9439 BFGS: 8 09:14:36 -248.258514 11.9994 BFGS: 9 09:14:36 -249.795360 12.0639 BFGS: 10 09:14:36 -251.324573 12.1271 BFGS: 11 09:14:36 -252.850606 12.1812 BFGS: 12 09:14:36 -254.374020 12.2335 BFGS: 13 09:14:36 -255.895241 12.2858 BFGS: 14 09:14:36 -257.413615 12.3331 BFGS: 15 09:14:36 -258.927593 12.3771 BFGS: 16 09:14:36 -260.435508 12.4175 BFGS: 17 09:14:36 -261.935689 12.4558 BFGS: 18 09:14:36 -263.426279 12.4889 BFGS: 19 09:14:36 -264.905159 12.5182 BFGS: 20 09:14:36 -266.370915 12.5441 BFGS: 21 09:14:36 -267.822653 12.5668 BFGS: 22 09:14:36 -269.260061 12.5884 BFGS: 23 09:14:36 -270.683613 12.6065 BFGS: 24 09:14:36 -272.093828 12.6223 BFGS: 25 09:14:36 -273.491680 12.6366 BFGS: 26 09:14:36 -274.878468 12.6498 BFGS: 27 09:14:36 -276.255598 12.6623 BFGS: 28 09:14:36 -277.624370 12.6736 BFGS: 29 09:14:36 -278.986049 12.6841 BFGS: 30 09:14:36 -280.341743 12.6937 BFGS: 31 09:14:36 -281.692545 12.7043 BFGS: 32 09:14:36 -283.039168 12.7141 BFGS: 33 09:14:37 -284.382461 12.7211 BFGS: 34 09:14:37 -285.722651 12.7284 BFGS: 35 09:14:37 -287.060327 12.7335 BFGS: 36 09:14:37 -288.395642 12.7362 BFGS: 37 09:14:37 -289.728850 12.7383 BFGS: 38 09:14:37 -291.060926 12.7448 BFGS: 39 09:14:37 -292.391279 12.7428 BFGS: 40 09:14:37 -293.720003 12.7402 BFGS: 41 09:14:37 -295.046699 12.7333 BFGS: 42 09:14:37 -296.371692 12.7283 BFGS: 43 09:14:37 -297.694725 12.7167 BFGS: 44 09:14:37 -299.015870 12.7065 BFGS: 45 09:14:37 -300.335136 12.6967 BFGS: 46 09:14:37 -301.653071 12.6829 BFGS: 47 09:14:37 -302.968369 12.6599 BFGS: 48 09:14:37 -304.281555 12.6470 BFGS: 49 09:14:37 -305.593038 12.6192 BFGS: 50 09:14:37 -306.901978 12.5944 BFGS: 51 09:14:37 -308.207731 12.5608 BFGS: 52 09:14:37 -309.510692 12.5301 BFGS: 53 09:14:37 -310.810477 12.4947 BFGS: 54 09:14:37 -312.108825 12.4678 BFGS: 55 09:14:37 -313.402443 12.4200 BFGS: 56 09:14:37 -314.692280 12.3759 BFGS: 57 09:14:37 -315.977654 12.3226 BFGS: 58 09:14:37 -317.258701 12.2706 BFGS: 59 09:14:37 -318.534625 12.2074 BFGS: 60 09:14:37 -319.805820 12.1597 BFGS: 61 09:14:37 -321.071730 12.0876 BFGS: 62 09:14:37 -322.332405 12.0193 BFGS: 63 09:14:38 -323.586682 11.9379 BFGS: 64 09:14:38 -324.834765 11.8600 BFGS: 65 09:14:38 -326.075775 12.0200 BFGS: 66 09:14:38 -327.309824 12.2034 BFGS: 67 09:14:38 -328.536093 12.3608 BFGS: 68 09:14:38 -329.754680 12.5392 BFGS: 69 09:14:38 -330.964682 12.6933 BFGS: 70 09:14:38 -332.166076 12.8661 BFGS: 71 09:14:38 -333.358199 13.0155 BFGS: 72 09:14:39 -334.541578 13.1856 BFGS: 73 09:14:39 -335.714773 13.3244 BFGS: 74 09:14:39 -336.877502 13.4902 BFGS: 75 09:14:39 -338.028833 13.6225 BFGS: 76 09:14:39 -339.168702 13.7801 BFGS: 77 09:14:39 -340.296195 13.9053 BFGS: 78 09:14:39 -341.410971 14.0537 BFGS: 79 09:14:39 -342.512066 14.1703 BFGS: 80 09:14:39 -343.599305 14.3082 BFGS: 81 09:14:40 -344.671738 14.4149 BFGS: 82 09:14:40 -345.729020 14.5417 BFGS: 83 09:14:40 -346.770306 14.6368 BFGS: 84 09:14:40 -347.795072 14.7513 BFGS: 85 09:14:40 -348.802297 14.8332 BFGS: 86 09:14:40 -349.791642 14.9341 BFGS: 87 09:14:40 -350.762496 15.0027 BFGS: 88 09:14:40 -351.713901 15.0880 BFGS: 89 09:14:40 -352.645025 15.1396 BFGS: 90 09:14:40 -353.555455 15.2083 BFGS: 91 09:14:40 -354.444198 15.2414 BFGS: 92 09:14:41 -355.310849 15.2916 BFGS: 93 09:14:41 -356.154446 15.3043 BFGS: 94 09:14:41 -356.974810 15.3337 BFGS: 95 09:14:41 -357.770825 15.3229 BFGS: 96 09:14:41 -358.542164 15.3290 BFGS: 97 09:14:41 -359.288078 15.2918 BFGS: 98 09:14:41 -360.008234 15.2716 BFGS: 99 09:14:41 -360.701939 15.2052 BFGS: 100 09:14:41 -361.369090 15.1546 BFGS: 101 09:14:41 -362.009143 15.0545 BFGS: 102 09:14:41 -362.622165 14.9683 BFGS: 103 09:14:41 -363.207915 14.8292 BFGS: 104 09:14:41 -363.766748 14.7009 BFGS: 105 09:14:41 -364.298874 14.5161 BFGS: 106 09:14:42 -364.805098 14.3379 BFGS: 107 09:14:42 -365.286404 14.0975 BFGS: 108 09:14:42 -365.744031 13.8526 BFGS: 109 09:14:42 -366.180098 13.5479 BFGS: 110 09:14:42 -366.597121 13.2235 BFGS: 111 09:14:42 -366.998672 12.8229 BFGS: 112 09:14:42 -367.390387 12.3982 BFGS: 113 09:14:42 -367.776165 11.8862 BFGS: 114 09:14:42 -368.164880 11.3175 BFGS: 115 09:14:42 -368.568252 10.6355 BFGS: 116 09:14:42 -368.998010 9.8665 BFGS: 117 09:14:42 -369.474810 8.9271 BFGS: 118 09:14:42 -370.025173 7.8119 BFGS: 119 09:14:42 -370.689302 6.4257 BFGS: 120 09:14:42 -371.218448 5.8582 BFGS: 121 09:14:42 -371.675792 5.3264 BFGS: 122 09:14:42 -372.084650 4.8235 BFGS: 123 09:14:42 -372.452736 4.3446 BFGS: 124 09:14:42 -372.782311 3.8884 BFGS: 125 09:14:42 -373.074408 3.4587 BFGS: 126 09:14:42 -373.329143 3.0477 BFGS: 127 09:14:42 -373.548061 2.6751 BFGS: 128 09:14:42 -373.733353 2.3064 BFGS: 129 09:14:42 -373.886385 1.9590 BFGS: 130 09:14:42 -374.009816 1.6330 BFGS: 131 09:14:43 -374.106633 1.3285 BFGS: 132 09:14:43 -374.180076 1.0456 BFGS: 133 09:14:43 -374.233602 0.7851 BFGS: 134 09:14:43 -374.270904 0.5484 BFGS: 135 09:14:43 -374.295982 0.5421 BFGS: 136 09:14:43 -374.313235 0.6067 BFGS: 137 09:14:43 -374.327267 0.6268 BFGS: 138 09:14:43 -374.341510 0.6002 BFGS: 139 09:14:43 -374.357516 0.5246 BFGS: 140 09:14:43 -374.375113 0.4516 BFGS: 141 09:14:43 -374.392149 0.2886 BFGS: 142 09:14:43 -374.399025 0.0934 BFGS: 143 09:14:43 -374.400154 0.0285 BFGS: 144 09:14:43 -374.400427 0.0159 BFGS: 145 09:14:43 -374.400438 0.0096 BFGS: 146 09:14:43 -374.400447 0.0030 BFGS: 147 09:14:43 -374.400451 0.0013 BFGS: 148 09:14:43 -374.400451 0.0004 BFGS: 149 09:14:43 -374.400451 0.0001 BFGS: 150 09:14:43 -374.400451 0.0000 BFGS: 151 09:14:43 -374.400451 0.0000 BFGS: 152 09:14:43 -374.400451 0.0000 BFGS: 153 09:14:43 -374.400451 0.0000 BFGS: 154 09:14:43 -374.400451 0.0000 BFGS: 155 09:14:43 -374.400451 0.0000 BFGS: 156 09:14:43 -374.400451 0.0000 BFGS: 157 09:14:43 -374.400451 0.0000 BFGS: 158 09:14:43 -374.400451 0.0000 BFGS: 159 09:14:43 -374.400451 0.0000 BFGS: 160 09:14:43 -374.400451 0.0000 BFGS: 161 09:14:43 -374.400451 0.0000 BFGS: 162 09:14:43 -374.400451 0.0000 BFGS: 163 09:14:44 -374.400451 0.0000 BFGS: 164 09:14:44 -374.400451 0.0000 BFGS: 165 09:14:44 -374.400451 0.0000 BFGS: 166 09:14:44 -374.400451 0.0000 Minimization converged after 166 steps. Maximum force component: 5.839417873304908e-09 eV/Angstrom Maximum stress component: 8.877386097054551e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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 = [[5.91301336e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [3.01482937e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 1.00000000e+00 1.85673673e-01] [5.94339642e-33 1.00000000e+00 8.14326327e-01] [5.00000000e-01 5.00000000e-01 6.85673673e-01] [5.00000000e-01 5.00000000e-01 3.14326327e-01] [6.87692850e-01 1.00000000e+00 1.00000000e+00] [3.12307150e-01 1.00000000e+00 1.00000000e+00] [2.04552826e-36 6.87692850e-01 1.00000000e+00] [9.11018863e-36 3.12307150e-01 1.00000000e+00] [1.87692850e-01 5.00000000e-01 5.00000000e-01] [8.12307150e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.87692850e-01 5.00000000e-01] [5.00000000e-01 8.12307150e-01 5.00000000e-01] [3.18178194e-01 3.18178194e-01 1.00100645e-01] [6.81821806e-01 6.81821806e-01 1.00100645e-01] [6.81821806e-01 3.18178194e-01 1.00100645e-01] [3.18178194e-01 6.81821806e-01 1.00100645e-01] [6.81821806e-01 3.18178194e-01 8.99899355e-01] [3.18178194e-01 6.81821806e-01 8.99899355e-01] [3.18178194e-01 3.18178194e-01 8.99899355e-01] [6.81821806e-01 6.81821806e-01 8.99899355e-01] [8.18178194e-01 8.18178194e-01 6.00100645e-01] [1.81821806e-01 1.81821806e-01 6.00100645e-01] [1.81821806e-01 8.18178194e-01 6.00100645e-01] [8.18178194e-01 1.81821806e-01 6.00100645e-01] [1.81821806e-01 8.18178194e-01 3.99899355e-01] [8.18178194e-01 1.81821806e-01 3.99899355e-01] [8.18178194e-01 8.18178194e-01 3.99899355e-01] [1.81821806e-01 1.81821806e-01 3.99899355e-01]] cellpar = Cell([[5.889783583202171, 4.33756649543604e-36, 1.246310703760735e-31], [3.0874047720974035e-35, 5.889783583202185, -7.199053332748656e-17], [-4.081352174835997e-32, -1.152544508613207e-16, 10.860684320865508]]) forces = [[ 2.11287508e-62 5.96660731e-47 -5.62246733e-30] [ 7.25971876e-32 5.68248315e-47 -5.35473079e-30] [ 3.21961917e-62 9.09197304e-47 -8.56756926e-30] [-9.07464846e-32 -6.68307936e-68 -1.92024568e-63] [-3.99284532e-31 1.10477332e-26 -1.04105257e-09] [ 3.87941221e-31 -1.10477332e-26 1.04105257e-09] [-3.62985938e-31 1.10477332e-26 -1.04105257e-09] [ 3.62985938e-31 -1.10477332e-26 1.04105257e-09] [ 9.22001833e-10 6.79013788e-46 1.95100675e-41] [-9.22001833e-10 -6.79013788e-46 -1.95100675e-41] [-2.32311000e-30 9.22001833e-10 -1.12695828e-26] [ 2.32311000e-30 -9.22001833e-10 1.12695828e-26] [ 9.22001833e-10 6.79013788e-46 1.95100675e-41] [-9.22001833e-10 -6.79013788e-46 -1.95100675e-41] [-1.37934657e-30 9.22001833e-10 -1.12695828e-26] [ 1.45194375e-30 -9.22001833e-10 1.12695828e-26] [ 5.83941787e-09 5.83941787e-09 1.04027064e-09] [-5.83941787e-09 -5.83941787e-09 1.04027064e-09] [-5.83941787e-09 5.83941787e-09 1.04027064e-09] [ 5.83941787e-09 -5.83941787e-09 1.04027064e-09] [-5.83941787e-09 5.83941787e-09 -1.04027064e-09] [ 5.83941787e-09 -5.83941787e-09 -1.04027064e-09] [ 5.83941787e-09 5.83941787e-09 -1.04027064e-09] [-5.83941787e-09 -5.83941787e-09 -1.04027064e-09] [ 5.83941787e-09 5.83941787e-09 1.04027064e-09] [-5.83941787e-09 -5.83941787e-09 1.04027064e-09] [-5.83941787e-09 5.83941787e-09 1.04027064e-09] [ 5.83941787e-09 -5.83941787e-09 1.04027064e-09] [-5.83941787e-09 5.83941787e-09 -1.04027064e-09] [ 5.83941787e-09 -5.83941787e-09 -1.04027064e-09] [ 5.83941787e-09 5.83941787e-09 -1.04027064e-09] [-5.83941787e-09 -5.83941787e-09 -1.04027064e-09]] stress = [ 4.64068464e-11 4.64068464e-11 -8.87738610e-11 -4.41397941e-26 -9.24922127e-33 -4.10747936e-48] energy per atom = -11.700014102306065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0