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 15:50:08 -228.425587 11.351543 BFGS: 1 15:50:08 -232.956282 11.494691 BFGS: 2 15:50:08 -236.623015 11.614073 BFGS: 3 15:50:08 -239.390357 11.705522 BFGS: 4 15:50:08 -241.561651 11.775017 BFGS: 5 15:50:08 -243.413139 11.833942 BFGS: 6 15:50:08 -245.099781 11.889171 BFGS: 7 15:50:08 -246.701033 11.943947 BFGS: 8 15:50:08 -248.258514 11.999439 BFGS: 9 15:50:08 -249.795360 12.063883 BFGS: 10 15:50:08 -251.324573 12.127070 BFGS: 11 15:50:09 -252.850606 12.181153 BFGS: 12 15:50:09 -254.374020 12.233487 BFGS: 13 15:50:09 -255.895241 12.285832 BFGS: 14 15:50:09 -257.413615 12.333133 BFGS: 15 15:50:09 -258.927593 12.377068 BFGS: 16 15:50:09 -260.435508 12.417540 BFGS: 17 15:50:10 -261.935689 12.455847 BFGS: 18 15:50:10 -263.426279 12.488915 BFGS: 19 15:50:10 -264.905159 12.518227 BFGS: 20 15:50:10 -266.370915 12.544091 BFGS: 21 15:50:10 -267.822653 12.566781 BFGS: 22 15:50:10 -269.260061 12.588434 BFGS: 23 15:50:10 -270.683613 12.606468 BFGS: 24 15:50:10 -272.093828 12.622343 BFGS: 25 15:50:10 -273.491680 12.636632 BFGS: 26 15:50:11 -274.878468 12.649787 BFGS: 27 15:50:11 -276.255598 12.662320 BFGS: 28 15:50:11 -277.624370 12.673608 BFGS: 29 15:50:11 -278.986049 12.684056 BFGS: 30 15:50:11 -280.341743 12.693689 BFGS: 31 15:50:11 -281.692545 12.704312 BFGS: 32 15:50:11 -283.039168 12.714142 BFGS: 33 15:50:12 -284.382461 12.721079 BFGS: 34 15:50:12 -285.722651 12.728426 BFGS: 35 15:50:12 -287.060327 12.733468 BFGS: 36 15:50:12 -288.395642 12.736155 BFGS: 37 15:50:12 -289.728850 12.738331 BFGS: 38 15:50:12 -291.060926 12.744757 BFGS: 39 15:50:12 -292.391279 12.742846 BFGS: 40 15:50:12 -293.720003 12.740234 BFGS: 41 15:50:12 -295.046699 12.733318 BFGS: 42 15:50:12 -296.371692 12.728250 BFGS: 43 15:50:13 -297.694725 12.716726 BFGS: 44 15:50:13 -299.015870 12.706494 BFGS: 45 15:50:13 -300.335136 12.696665 BFGS: 46 15:50:13 -301.653071 12.682903 BFGS: 47 15:50:13 -302.968369 12.659914 BFGS: 48 15:50:13 -304.281555 12.647007 BFGS: 49 15:50:13 -305.593038 12.619237 BFGS: 50 15:50:13 -306.901978 12.594446 BFGS: 51 15:50:13 -308.207731 12.560789 BFGS: 52 15:50:13 -309.510692 12.530060 BFGS: 53 15:50:14 -310.810477 12.494687 BFGS: 54 15:50:14 -312.108825 12.467770 BFGS: 55 15:50:14 -313.402443 12.420001 BFGS: 56 15:50:14 -314.692280 12.375862 BFGS: 57 15:50:14 -315.977654 12.322561 BFGS: 58 15:50:14 -317.258701 12.270603 BFGS: 59 15:50:14 -318.534625 12.207432 BFGS: 60 15:50:14 -319.805820 12.159682 BFGS: 61 15:50:14 -321.071730 12.087650 BFGS: 62 15:50:14 -322.332405 12.019331 BFGS: 63 15:50:15 -323.586682 11.937936 BFGS: 64 15:50:15 -324.834765 11.859994 BFGS: 65 15:50:15 -326.075775 12.019957 BFGS: 66 15:50:15 -327.309824 12.203372 BFGS: 67 15:50:15 -328.536093 12.360848 BFGS: 68 15:50:15 -329.754680 12.539219 BFGS: 69 15:50:15 -330.964682 12.693262 BFGS: 70 15:50:15 -332.166076 12.866147 BFGS: 71 15:50:15 -333.358199 13.015452 BFGS: 72 15:50:15 -334.541578 13.185570 BFGS: 73 15:50:15 -335.714773 13.324446 BFGS: 74 15:50:15 -336.877502 13.490187 BFGS: 75 15:50:16 -338.028833 13.622477 BFGS: 76 15:50:16 -339.168702 13.780135 BFGS: 77 15:50:16 -340.296195 13.905297 BFGS: 78 15:50:16 -341.410971 14.053669 BFGS: 79 15:50:16 -342.512066 14.170341 BFGS: 80 15:50:16 -343.599305 14.308160 BFGS: 81 15:50:16 -344.671738 14.414861 BFGS: 82 15:50:16 -345.729020 14.541739 BFGS: 83 15:50:16 -346.770306 14.636753 BFGS: 84 15:50:16 -347.795072 14.751332 BFGS: 85 15:50:16 -348.802297 14.833192 BFGS: 86 15:50:17 -349.791642 14.934141 BFGS: 87 15:50:17 -350.762496 15.002704 BFGS: 88 15:50:17 -351.713901 15.088020 BFGS: 89 15:50:17 -352.645025 15.139638 BFGS: 90 15:50:17 -353.555455 15.208319 BFGS: 91 15:50:17 -354.444198 15.241373 BFGS: 92 15:50:17 -355.310849 15.291571 BFGS: 93 15:50:17 -356.154446 15.304338 BFGS: 94 15:50:17 -356.974810 15.333738 BFGS: 95 15:50:18 -357.770825 15.322928 BFGS: 96 15:50:18 -358.542164 15.329041 BFGS: 97 15:50:18 -359.288078 15.291790 BFGS: 98 15:50:18 -360.008234 15.271635 BFGS: 99 15:50:18 -360.701939 15.205220 BFGS: 100 15:50:18 -361.369090 15.154562 BFGS: 101 15:50:18 -362.009143 15.054454 BFGS: 102 15:50:18 -362.622165 14.968256 BFGS: 103 15:50:18 -363.207915 14.829195 BFGS: 104 15:50:18 -363.766748 14.700858 BFGS: 105 15:50:19 -364.298874 14.516070 BFGS: 106 15:50:19 -364.805098 14.337875 BFGS: 107 15:50:19 -365.286404 14.097465 BFGS: 108 15:50:19 -365.744031 13.852569 BFGS: 109 15:50:19 -366.180098 13.547905 BFGS: 110 15:50:19 -366.597121 13.223461 BFGS: 111 15:50:19 -366.998672 12.822913 BFGS: 112 15:50:19 -367.390387 12.398230 BFGS: 113 15:50:19 -367.776165 11.886225 BFGS: 114 15:50:20 -368.164880 11.317489 BFGS: 115 15:50:20 -368.568252 10.635535 BFGS: 116 15:50:20 -368.998010 9.866473 BFGS: 117 15:50:20 -369.474810 8.927099 BFGS: 118 15:50:20 -370.025173 7.811917 BFGS: 119 15:50:20 -370.689302 6.425667 BFGS: 120 15:50:20 -371.218448 5.858220 BFGS: 121 15:50:20 -371.675792 5.326443 BFGS: 122 15:50:20 -372.084650 4.823475 BFGS: 123 15:50:21 -372.452736 4.344582 BFGS: 124 15:50:21 -372.782311 3.888447 BFGS: 125 15:50:21 -373.074408 3.458747 BFGS: 126 15:50:21 -373.329143 3.047665 BFGS: 127 15:50:21 -373.548061 2.675071 BFGS: 128 15:50:21 -373.733353 2.306366 BFGS: 129 15:50:21 -373.886385 1.959002 BFGS: 130 15:50:21 -374.009816 1.633024 BFGS: 131 15:50:21 -374.106633 1.328455 BFGS: 132 15:50:22 -374.180076 1.045599 BFGS: 133 15:50:22 -374.233602 0.785134 BFGS: 134 15:50:22 -374.270904 0.548354 BFGS: 135 15:50:22 -374.295982 0.542128 BFGS: 136 15:50:22 -374.313235 0.606681 BFGS: 137 15:50:22 -374.327267 0.626821 BFGS: 138 15:50:22 -374.341510 0.600162 BFGS: 139 15:50:22 -374.357516 0.524579 BFGS: 140 15:50:22 -374.375113 0.451554 BFGS: 141 15:50:22 -374.392149 0.288644 BFGS: 142 15:50:22 -374.399025 0.093364 BFGS: 143 15:50:23 -374.400154 0.028543 BFGS: 144 15:50:23 -374.400427 0.015898 BFGS: 145 15:50:23 -374.400438 0.009587 BFGS: 146 15:50:23 -374.400447 0.003045 BFGS: 147 15:50:23 -374.400451 0.001340 BFGS: 148 15:50:23 -374.400451 0.000405 BFGS: 149 15:50:23 -374.400451 0.000112 BFGS: 150 15:50:23 -374.400451 0.000038 BFGS: 151 15:50:23 -374.400451 0.000017 BFGS: 152 15:50:24 -374.400451 0.000004 BFGS: 153 15:50:24 -374.400451 0.000002 BFGS: 154 15:50:24 -374.400451 0.000001 BFGS: 155 15:50:24 -374.400451 0.000001 BFGS: 156 15:50:24 -374.400451 0.000000 BFGS: 157 15:50:24 -374.400451 0.000000 BFGS: 158 15:50:24 -374.400451 0.000000 BFGS: 159 15:50:24 -374.400451 0.000000 BFGS: 160 15:50:25 -374.400451 0.000000 BFGS: 161 15:50:25 -374.400451 0.000000 BFGS: 162 15:50:25 -374.400451 0.000000 BFGS: 163 15:50:25 -374.400451 0.000000 BFGS: 164 15:50:25 -374.400451 0.000000 BFGS: 165 15:50:25 -374.400451 0.000000 BFGS: 166 15:50:25 -374.400451 0.000000 Minimization converged after 166 steps. Maximum force component: 5.839345823049222e-09 eV/Angstrom Maximum stress component: 8.875787221567482e-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 = [[4.98605781e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 1.00000000e+00 1.85673673e-01] [5.40734421e-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] [0.00000000e+00 6.87692850e-01 1.00000000e+00] [0.00000000e+00 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([[5.889783583202176, 3.1653166958825447e-35, -1.4930904601261276e-31], [7.471661663048736e-35, 5.889783583202182, -4.197822237021204e-17], [-2.16934685573493e-31, -6.264305258579748e-17, 10.860684320865513]]) forces = [[-5.80777501e-31 -3.70624914e-47 6.42567695e-30] [ 1.45194375e-31 -4.94166552e-47 8.56756926e-30] [ 5.80777501e-31 6.94921713e-48 -1.20481443e-30] [-1.45194375e-31 -2.39361923e-47 4.14991636e-30] [ 2.07962403e-41 6.00521753e-27 -1.04114932e-09] [-2.07962403e-41 -6.00521753e-27 1.04114932e-09] [-9.07464845e-32 6.00521753e-27 -1.04114932e-09] [ 7.25971876e-32 -6.00521753e-27 1.04114932e-09] [ 9.22014464e-10 1.16155500e-30 -5.35473079e-31] [-9.22014464e-10 1.16155500e-30 6.69341349e-31] [ 2.32311000e-30 9.22014464e-10 -6.57173639e-27] [-1.16964911e-44 -9.22014464e-10 6.57173639e-27] [ 9.22014464e-10 4.64622001e-30 -1.07094616e-30] [-9.22014464e-10 -4.96131293e-45 1.07094616e-30] [-3.48466501e-30 9.22014464e-10 -6.57146865e-27] [-1.16155500e-30 -9.22014464e-10 6.57146865e-27] [ 5.83934582e-09 5.83934582e-09 1.03992712e-09] [-5.83934582e-09 -5.83934582e-09 1.03992712e-09] [-5.83934582e-09 5.83934582e-09 1.03992712e-09] [ 5.83934582e-09 -5.83934582e-09 1.03992712e-09] [-5.83934582e-09 5.83934582e-09 -1.03992712e-09] [ 5.83934582e-09 -5.83934582e-09 -1.03992712e-09] [ 5.83934582e-09 5.83934582e-09 -1.03992712e-09] [-5.83934582e-09 -5.83934582e-09 -1.03992712e-09] [ 5.83934582e-09 5.83934582e-09 1.03992712e-09] [-5.83934582e-09 -5.83934582e-09 1.03992712e-09] [-5.83934582e-09 5.83934582e-09 1.03992712e-09] [ 5.83934582e-09 -5.83934582e-09 1.03992712e-09] [-5.83934582e-09 5.83934582e-09 -1.03992712e-09] [ 5.83934582e-09 -5.83934582e-09 -1.03992712e-09] [ 5.83934582e-09 5.83934582e-09 -1.03992712e-09] [-5.83934582e-09 -5.83934582e-09 -1.03992712e-09]] stress = [ 4.64145476e-11 4.64145476e-11 -8.87578722e-11 4.17749418e-26 6.95539220e-42 -3.08908928e-57] energy per atom = -11.70001410230607 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0