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 12:39:46 -228.425587 11.351543 BFGS: 1 12:39:47 -232.956282 11.494691 BFGS: 2 12:39:47 -236.623015 11.614073 BFGS: 3 12:39:47 -239.390357 11.705522 BFGS: 4 12:39:48 -241.561651 11.775017 BFGS: 5 12:39:48 -243.413139 11.833942 BFGS: 6 12:39:48 -245.099781 11.889171 BFGS: 7 12:39:49 -246.701033 11.943947 BFGS: 8 12:39:49 -248.258514 11.999439 BFGS: 9 12:39:49 -249.795360 12.063883 BFGS: 10 12:39:50 -251.324573 12.127070 BFGS: 11 12:39:50 -252.850606 12.181153 BFGS: 12 12:39:50 -254.374020 12.233487 BFGS: 13 12:39:51 -255.895241 12.285832 BFGS: 14 12:39:51 -257.413615 12.333133 BFGS: 15 12:39:51 -258.927593 12.377068 BFGS: 16 12:39:52 -260.435508 12.417540 BFGS: 17 12:39:52 -261.935689 12.455847 BFGS: 18 12:39:52 -263.426279 12.488915 BFGS: 19 12:39:53 -264.905159 12.518227 BFGS: 20 12:39:53 -266.370915 12.544091 BFGS: 21 12:39:54 -267.822653 12.566781 BFGS: 22 12:39:54 -269.260061 12.588434 BFGS: 23 12:39:54 -270.683613 12.606468 BFGS: 24 12:39:55 -272.093828 12.622343 BFGS: 25 12:39:55 -273.491680 12.636632 BFGS: 26 12:39:55 -274.878468 12.649787 BFGS: 27 12:39:55 -276.255598 12.662320 BFGS: 28 12:39:56 -277.624370 12.673608 BFGS: 29 12:39:56 -278.986049 12.684056 BFGS: 30 12:39:56 -280.341743 12.693689 BFGS: 31 12:39:57 -281.692545 12.704312 BFGS: 32 12:39:57 -283.039168 12.714142 BFGS: 33 12:39:57 -284.382461 12.721079 BFGS: 34 12:39:58 -285.722651 12.728426 BFGS: 35 12:39:58 -287.060327 12.733468 BFGS: 36 12:39:58 -288.395642 12.736155 BFGS: 37 12:39:59 -289.728850 12.738331 BFGS: 38 12:39:59 -291.060926 12.744757 BFGS: 39 12:39:59 -292.391279 12.742846 BFGS: 40 12:40:00 -293.720003 12.740234 BFGS: 41 12:40:00 -295.046699 12.733318 BFGS: 42 12:40:00 -296.371692 12.728250 BFGS: 43 12:40:01 -297.694725 12.716726 BFGS: 44 12:40:01 -299.015870 12.706494 BFGS: 45 12:40:01 -300.335136 12.696665 BFGS: 46 12:40:02 -301.653071 12.682903 BFGS: 47 12:40:02 -302.968369 12.659914 BFGS: 48 12:40:02 -304.281555 12.647007 BFGS: 49 12:40:03 -305.593038 12.619237 BFGS: 50 12:40:03 -306.901978 12.594446 BFGS: 51 12:40:03 -308.207731 12.560789 BFGS: 52 12:40:04 -309.510692 12.530060 BFGS: 53 12:40:04 -310.810477 12.494687 BFGS: 54 12:40:04 -312.108825 12.467770 BFGS: 55 12:40:05 -313.402443 12.420001 BFGS: 56 12:40:05 -314.692280 12.375862 BFGS: 57 12:40:05 -315.977654 12.322561 BFGS: 58 12:40:06 -317.258701 12.270603 BFGS: 59 12:40:06 -318.534625 12.207432 BFGS: 60 12:40:07 -319.805820 12.159682 BFGS: 61 12:40:07 -321.071730 12.087650 BFGS: 62 12:40:07 -322.332405 12.019331 BFGS: 63 12:40:08 -323.586682 11.937936 BFGS: 64 12:40:08 -324.834765 11.859994 BFGS: 65 12:40:08 -326.075775 12.019957 BFGS: 66 12:40:09 -327.309824 12.203372 BFGS: 67 12:40:09 -328.536093 12.360848 BFGS: 68 12:40:10 -329.754680 12.539219 BFGS: 69 12:40:10 -330.964682 12.693262 BFGS: 70 12:40:10 -332.166076 12.866147 BFGS: 71 12:40:11 -333.358199 13.015452 BFGS: 72 12:40:11 -334.541578 13.185570 BFGS: 73 12:40:11 -335.714773 13.324446 BFGS: 74 12:40:12 -336.877502 13.490187 BFGS: 75 12:40:12 -338.028833 13.622477 BFGS: 76 12:40:12 -339.168702 13.780135 BFGS: 77 12:40:13 -340.296195 13.905297 BFGS: 78 12:40:13 -341.410971 14.053669 BFGS: 79 12:40:13 -342.512066 14.170341 BFGS: 80 12:40:14 -343.599305 14.308160 BFGS: 81 12:40:14 -344.671738 14.414861 BFGS: 82 12:40:14 -345.729020 14.541739 BFGS: 83 12:40:15 -346.770306 14.636753 BFGS: 84 12:40:15 -347.795072 14.751332 BFGS: 85 12:40:15 -348.802297 14.833192 BFGS: 86 12:40:16 -349.791642 14.934141 BFGS: 87 12:40:16 -350.762496 15.002704 BFGS: 88 12:40:17 -351.713901 15.088020 BFGS: 89 12:40:17 -352.645025 15.139638 BFGS: 90 12:40:17 -353.555455 15.208319 BFGS: 91 12:40:18 -354.444198 15.241373 BFGS: 92 12:40:18 -355.310849 15.291571 BFGS: 93 12:40:18 -356.154446 15.304338 BFGS: 94 12:40:19 -356.974810 15.333738 BFGS: 95 12:40:19 -357.770825 15.322928 BFGS: 96 12:40:19 -358.542164 15.329041 BFGS: 97 12:40:20 -359.288078 15.291790 BFGS: 98 12:40:20 -360.008234 15.271635 BFGS: 99 12:40:21 -360.701939 15.205220 BFGS: 100 12:40:21 -361.369090 15.154562 BFGS: 101 12:40:21 -362.009143 15.054454 BFGS: 102 12:40:22 -362.622165 14.968256 BFGS: 103 12:40:22 -363.207915 14.829195 BFGS: 104 12:40:22 -363.766748 14.700858 BFGS: 105 12:40:23 -364.298874 14.516070 BFGS: 106 12:40:23 -364.805098 14.337875 BFGS: 107 12:40:24 -365.286404 14.097465 BFGS: 108 12:40:24 -365.744031 13.852569 BFGS: 109 12:40:24 -366.180098 13.547905 BFGS: 110 12:40:25 -366.597121 13.223461 BFGS: 111 12:40:25 -366.998672 12.822913 BFGS: 112 12:40:26 -367.390387 12.398230 BFGS: 113 12:40:26 -367.776165 11.886225 BFGS: 114 12:40:27 -368.164880 11.317489 BFGS: 115 12:40:27 -368.568252 10.635535 BFGS: 116 12:40:27 -368.998010 9.866473 BFGS: 117 12:40:28 -369.474810 8.927099 BFGS: 118 12:40:28 -370.025173 7.811917 BFGS: 119 12:40:29 -370.689302 6.425667 BFGS: 120 12:40:29 -371.218448 5.858220 BFGS: 121 12:40:29 -371.675792 5.326443 BFGS: 122 12:40:30 -372.084650 4.823475 BFGS: 123 12:40:30 -372.452736 4.344582 BFGS: 124 12:40:31 -372.782311 3.888447 BFGS: 125 12:40:31 -373.074408 3.458747 BFGS: 126 12:40:31 -373.329143 3.047665 BFGS: 127 12:40:32 -373.548061 2.675071 BFGS: 128 12:40:32 -373.733353 2.306366 BFGS: 129 12:40:32 -373.886385 1.959002 BFGS: 130 12:40:33 -374.009816 1.633024 BFGS: 131 12:40:33 -374.106633 1.328455 BFGS: 132 12:40:34 -374.180076 1.045599 BFGS: 133 12:40:34 -374.233602 0.785134 BFGS: 134 12:40:34 -374.270904 0.548354 BFGS: 135 12:40:35 -374.295982 0.542128 BFGS: 136 12:40:35 -374.313235 0.606681 BFGS: 137 12:40:36 -374.327267 0.626821 BFGS: 138 12:40:36 -374.341510 0.600162 BFGS: 139 12:40:37 -374.357516 0.524579 BFGS: 140 12:40:37 -374.375113 0.451554 BFGS: 141 12:40:37 -374.392149 0.288644 BFGS: 142 12:40:38 -374.399025 0.093364 BFGS: 143 12:40:38 -374.400154 0.028543 BFGS: 144 12:40:39 -374.400427 0.015898 BFGS: 145 12:40:39 -374.400438 0.009587 BFGS: 146 12:40:39 -374.400447 0.003045 BFGS: 147 12:40:40 -374.400451 0.001340 BFGS: 148 12:40:40 -374.400451 0.000405 BFGS: 149 12:40:41 -374.400451 0.000112 BFGS: 150 12:40:41 -374.400451 0.000038 BFGS: 151 12:40:41 -374.400451 0.000017 BFGS: 152 12:40:42 -374.400451 0.000004 BFGS: 153 12:40:42 -374.400451 0.000002 BFGS: 154 12:40:43 -374.400451 0.000001 BFGS: 155 12:40:43 -374.400451 0.000001 BFGS: 156 12:40:44 -374.400451 0.000000 BFGS: 157 12:40:44 -374.400451 0.000000 BFGS: 158 12:40:44 -374.400451 0.000000 BFGS: 159 12:40:45 -374.400451 0.000000 BFGS: 160 12:40:45 -374.400451 0.000000 BFGS: 161 12:40:46 -374.400451 0.000000 BFGS: 162 12:40:46 -374.400451 0.000000 BFGS: 163 12:40:47 -374.400451 0.000000 BFGS: 164 12:40:47 -374.400451 0.000000 BFGS: 165 12:40:47 -374.400451 0.000000 BFGS: 166 12:40:48 -374.400451 0.000000 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