element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A6B4C13_cI46_217_d_c_ag Parameter names: ['a', 'x2', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.6156', '0.15876076', '0.14273752', '0.59941966'] Parameter values for parameter set 1: ['8.8714', '0.84607434', '0.63943407', '0.090271108'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'O'] representative atom coordinates = [[0.25 0.5 0. ] [0.15876076 0.15876076 0.15876076] [0. 0. 0. ] [0.14273752 0.14273752 0.59941966]] spacegroup = 217 cell = [[8.6156, 0, 0], [0, 8.6156, 0], [0, 0, 8.6156]] ========================================= Step Time Energy fmax BFGS: 0 16:48:49 -278.095084 16.078261 BFGS: 1 16:48:49 -294.544165 10.943553 BFGS: 2 16:48:49 -305.223068 6.778937 BFGS: 3 16:48:50 -311.625055 3.559045 BFGS: 4 16:48:51 -314.015368 3.208289 BFGS: 5 16:48:51 -315.449306 3.721793 BFGS: 6 16:48:53 -316.546019 4.081622 BFGS: 7 16:48:54 -317.494163 4.357590 BFGS: 8 16:48:55 -318.367041 4.582490 BFGS: 9 16:48:56 -319.197968 4.773793 BFGS: 10 16:48:58 -320.003869 4.941680 BFGS: 11 16:48:59 -320.794095 5.092501 BFGS: 12 16:49:01 -321.574162 5.230443 BFGS: 13 16:49:02 -322.347492 5.358390 BFGS: 14 16:49:03 -323.116298 5.478410 BFGS: 15 16:49:04 -323.882056 5.592030 BFGS: 16 16:49:05 -324.645774 5.700405 BFGS: 17 16:49:07 -325.408154 5.804437 BFGS: 18 16:49:08 -326.169685 5.904834 BFGS: 19 16:49:10 -326.930710 6.002171 BFGS: 20 16:49:12 -327.691465 6.096916 BFGS: 21 16:49:13 -328.452108 6.189456 BFGS: 22 16:49:15 -329.212736 6.280120 BFGS: 23 16:49:16 -329.973420 6.369322 BFGS: 24 16:49:18 -330.734150 6.457034 BFGS: 25 16:49:19 -331.494919 6.543595 BFGS: 26 16:49:20 -332.255699 6.629188 BFGS: 27 16:49:22 -333.016448 6.713978 BFGS: 28 16:49:23 -333.777125 6.798120 BFGS: 29 16:49:24 -334.537732 6.883504 BFGS: 30 16:49:26 -335.298779 6.966593 BFGS: 31 16:49:28 -336.059355 7.049027 BFGS: 32 16:49:29 -336.819223 7.130651 BFGS: 33 16:49:31 -337.578219 7.211329 BFGS: 34 16:49:32 -338.336891 7.298818 BFGS: 35 16:49:33 -339.093815 7.376926 BFGS: 36 16:49:35 -339.850183 7.453967 BFGS: 37 16:49:37 -340.606066 7.529788 BFGS: 38 16:49:38 -341.361621 7.604293 BFGS: 39 16:49:39 -342.117058 7.677417 BFGS: 40 16:49:40 -342.872628 7.749118 BFGS: 41 16:49:41 -343.628777 7.821067 BFGS: 42 16:49:42 -344.386010 7.892455 BFGS: 43 16:49:43 -345.144374 7.959758 BFGS: 44 16:49:45 -345.904042 8.025581 BFGS: 45 16:49:46 -346.666476 8.098804 BFGS: 46 16:49:47 -347.433417 8.162395 BFGS: 47 16:49:48 -348.202206 8.224286 BFGS: 48 16:49:49 -348.973215 8.284623 BFGS: 49 16:49:50 -349.748503 8.354548 BFGS: 50 16:49:51 -350.532812 8.413638 BFGS: 51 16:49:52 -351.319445 8.470736 BFGS: 52 16:49:54 -352.108903 8.526191 BFGS: 53 16:49:54 -352.901490 8.580120 BFGS: 54 16:49:55 -353.697666 8.641324 BFGS: 55 16:49:56 -354.498738 8.692378 BFGS: 56 16:49:56 -355.303565 8.741996 BFGS: 57 16:49:57 -356.112307 8.790186 BFGS: 58 16:49:58 -356.925106 8.836957 BFGS: 59 16:49:58 -357.742982 8.893490 BFGS: 60 16:49:59 -358.565547 8.936878 BFGS: 61 16:49:59 -359.392838 8.979094 BFGS: 62 16:50:00 -360.224828 9.019990 BFGS: 63 16:50:01 -361.061560 9.059532 BFGS: 64 16:50:01 -361.903083 9.097706 BFGS: 65 16:50:02 -362.749442 9.134500 BFGS: 66 16:50:03 -363.600681 9.169901 BFGS: 67 16:50:03 -364.456836 9.203894 BFGS: 68 16:50:04 -365.317941 9.236465 BFGS: 69 16:50:05 -366.184026 9.267596 BFGS: 70 16:50:05 -367.055266 9.299088 BFGS: 71 16:50:06 -367.931944 9.327363 BFGS: 72 16:50:06 -368.813663 9.354139 BFGS: 73 16:50:07 -369.700446 9.379381 BFGS: 74 16:50:08 -370.592323 9.403066 BFGS: 75 16:50:08 -371.489325 9.425171 BFGS: 76 16:50:09 -372.391907 9.453932 BFGS: 77 16:50:10 -373.301708 9.474897 BFGS: 78 16:50:10 -374.216930 9.492320 BFGS: 79 16:50:11 -375.137510 9.509795 BFGS: 80 16:50:11 -376.063695 9.523724 BFGS: 81 16:50:12 -376.995379 9.537348 BFGS: 82 16:50:13 -377.932686 9.547873 BFGS: 83 16:50:13 -378.875621 9.557826 BFGS: 84 16:50:14 -379.824303 9.565953 BFGS: 85 16:50:15 -380.778934 9.570809 BFGS: 86 16:50:15 -381.739451 9.573798 BFGS: 87 16:50:16 -382.705931 9.574785 BFGS: 88 16:50:16 -383.679363 9.582163 BFGS: 89 16:50:17 -384.660904 9.579809 BFGS: 90 16:50:18 -385.648638 9.575048 BFGS: 91 16:50:18 -386.642988 9.568155 BFGS: 92 16:50:19 -387.644150 9.558973 BFGS: 93 16:50:20 -388.652747 9.550337 BFGS: 94 16:50:20 -389.668777 9.536449 BFGS: 95 16:50:21 -390.692688 9.520313 BFGS: 96 16:50:21 -391.724769 9.501723 BFGS: 97 16:50:22 -392.766013 9.486573 BFGS: 98 16:50:23 -393.816298 9.462273 BFGS: 99 16:50:23 -394.877186 9.442105 BFGS: 100 16:50:24 -395.948865 9.414059 BFGS: 101 16:50:24 -397.031942 9.384705 BFGS: 102 16:50:25 -398.126621 9.350588 BFGS: 103 16:50:25 -399.234859 9.319877 BFGS: 104 16:50:26 -400.357365 9.281364 BFGS: 105 16:50:27 -401.493620 9.239432 BFGS: 106 16:50:27 -402.645007 9.194541 BFGS: 107 16:50:28 -403.812467 9.146137 BFGS: 108 16:50:28 -404.997634 9.094755 BFGS: 109 16:50:29 -406.201789 9.041530 BFGS: 110 16:50:30 -407.427067 8.983477 BFGS: 111 16:50:30 -408.674242 8.920973 BFGS: 112 16:50:31 -409.946404 8.857102 BFGS: 113 16:50:31 -411.244096 8.786422 BFGS: 114 16:50:32 -412.572431 8.725245 BFGS: 115 16:50:32 -413.930039 8.644769 BFGS: 116 16:50:33 -415.326886 8.571400 BFGS: 117 16:50:34 -416.735559 8.468241 BFGS: 118 16:50:34 -418.150660 8.364071 BFGS: 119 16:50:35 -419.360223 8.208270 BFGS: 120 16:50:35 -421.102572 8.163259 BFGS: 121 16:50:36 -422.801480 8.098160 BFGS: 122 16:50:36 -424.508170 8.029094 BFGS: 123 16:50:37 -426.059720 7.995163 BFGS: 124 16:50:37 -427.894474 7.877348 BFGS: 125 16:50:38 -429.618814 7.777081 BFGS: 126 16:50:39 -431.340791 7.665145 BFGS: 127 16:50:39 -433.051430 7.544933 BFGS: 128 16:50:40 -434.743344 7.417807 BFGS: 129 16:50:40 -436.412057 7.291724 BFGS: 130 16:50:41 -438.050473 7.293954 BFGS: 131 16:50:41 -439.655462 8.464755 BFGS: 132 16:50:42 -441.223789 9.632262 BFGS: 133 16:50:42 -442.749602 10.774982 BFGS: 134 16:50:43 -444.230080 11.889164 BFGS: 135 16:50:43 -445.662294 12.973242 BFGS: 136 16:50:44 -447.044319 14.024611 BFGS: 137 16:50:45 -448.375179 15.041013 BFGS: 138 16:50:45 -449.654015 16.017133 BFGS: 139 16:50:46 -450.880344 16.952153 BFGS: 140 16:50:46 -452.054633 17.844186 BFGS: 141 16:50:47 -453.177887 18.691402 BFGS: 142 16:50:47 -454.251773 19.493456 BFGS: 143 16:50:48 -455.277976 20.246095 BFGS: 144 16:50:48 -456.258682 20.948057 BFGS: 145 16:50:49 -457.196239 21.598111 BFGS: 146 16:50:50 -458.093047 22.194164 BFGS: 147 16:50:50 -458.952065 22.732557 BFGS: 148 16:50:51 -459.774739 23.198309 BFGS: 149 16:50:51 -460.563531 23.617011 BFGS: 150 16:50:52 -461.319532 23.967461 BFGS: 151 16:50:53 -462.043243 24.250689 BFGS: 152 16:50:53 -462.735936 24.461732 BFGS: 153 16:50:54 -463.396721 24.597839 BFGS: 154 16:50:54 -464.024681 24.649352 BFGS: 155 16:50:55 -464.618301 24.611770 BFGS: 156 16:50:55 -465.175302 24.480827 BFGS: 157 16:50:56 -465.692678 24.249997 BFGS: 158 16:50:57 -466.166801 23.913413 BFGS: 159 16:50:58 -466.593590 23.464655 BFGS: 160 16:50:59 -466.968942 22.897595 BFGS: 161 16:51:00 -467.289680 22.206144 BFGS: 162 16:51:00 -467.555872 21.384874 BFGS: 163 16:51:01 -467.777044 20.428868 BFGS: 164 16:51:02 -467.989655 19.332119 BFGS: 165 16:51:03 -468.286330 18.079991 BFGS: 166 16:51:04 -468.784082 16.645158 BFGS: 167 16:51:05 -469.578214 14.954784 BFGS: 168 16:51:06 -470.752627 12.851239 BFGS: 169 16:51:07 -472.397747 9.712083 BFGS: 170 16:51:08 -473.886814 4.465456 BFGS: 171 16:51:09 -474.312127 4.905351 BFGS: 172 16:51:10 -474.537807 6.707954 BFGS: 173 16:51:11 -474.610951 7.306297 BFGS: 174 16:51:11 -474.623582 7.668906 BFGS: 175 16:51:12 -474.627811 7.723526 BFGS: 176 16:51:13 -474.651387 7.979729 BFGS: 177 16:51:14 -474.682777 8.144348 BFGS: 178 16:51:15 -474.797837 8.412193 BFGS: 179 16:51:16 -475.047301 8.481322 BFGS: 180 16:51:18 -475.580841 7.922546 BFGS: 181 16:51:19 -476.065118 7.120021 BFGS: 182 16:51:20 -476.549640 6.218492 BFGS: 183 16:51:21 -477.012066 5.262956 BFGS: 184 16:51:23 -477.422915 4.285325 BFGS: 185 16:51:24 -477.762237 3.309620 BFGS: 186 16:51:25 -478.020287 2.349755 BFGS: 187 16:51:27 -478.193612 1.412337 BFGS: 188 16:51:28 -478.281875 0.498832 BFGS: 189 16:51:29 -478.294455 0.018473 BFGS: 190 16:51:31 -478.294468 0.000688 BFGS: 191 16:51:32 -478.294468 0.000288 BFGS: 192 16:51:33 -478.294468 0.000063 BFGS: 193 16:51:34 -478.294468 0.000014 BFGS: 194 16:51:36 -478.294468 0.000000 BFGS: 195 16:51:37 -478.294468 0.000000 BFGS: 196 16:51:38 -478.294468 0.000000 Minimization converged after 196 steps. Maximum force component: 7.689468347998121e-10 eV/Angstrom Maximum stress component: 2.052407705446876e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 9.87739879e-33] [5.15447804e-17 2.50000000e-01 5.00000000e-01] [1.03089561e-16 7.50000000e-01 5.00000000e-01] [5.00000000e-01 1.03089561e-16 2.50000000e-01] [5.00000000e-01 1.03089561e-16 7.50000000e-01] [5.00000000e-01 2.50000000e-01 8.72167594e-33] [5.00000000e-01 7.50000000e-01 6.24896658e-33] [2.50000000e-01 1.03089561e-16 5.00000000e-01] [7.50000000e-01 1.03089561e-16 5.00000000e-01] [1.03089561e-16 5.00000000e-01 2.50000000e-01] [5.15447804e-17 5.00000000e-01 7.50000000e-01] [1.64322910e-01 1.64322910e-01 1.64322910e-01] [8.35677090e-01 8.35677090e-01 1.64322910e-01] [8.35677090e-01 1.64322910e-01 8.35677090e-01] [1.64322910e-01 8.35677090e-01 8.35677090e-01] [6.64322910e-01 6.64322910e-01 6.64322910e-01] [3.35677090e-01 3.35677090e-01 6.64322910e-01] [3.35677090e-01 6.64322910e-01 3.35677090e-01] [6.64322910e-01 3.35677090e-01 3.35677090e-01] [5.15447804e-17 1.03089561e-16 7.70668085e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.30283260e-01 1.30283260e-01 7.36386883e-01] [8.69716740e-01 8.69716740e-01 7.36386883e-01] [8.69716740e-01 1.30283260e-01 2.63613117e-01] [1.30283260e-01 8.69716740e-01 2.63613117e-01] [7.36386883e-01 1.30283260e-01 1.30283260e-01] [7.36386883e-01 8.69716740e-01 8.69716740e-01] [2.63613117e-01 8.69716740e-01 1.30283260e-01] [2.63613117e-01 1.30283260e-01 8.69716740e-01] [1.30283260e-01 7.36386883e-01 1.30283260e-01] [8.69716740e-01 7.36386883e-01 8.69716740e-01] [1.30283260e-01 2.63613117e-01 8.69716740e-01] [8.69716740e-01 2.63613117e-01 1.30283260e-01] [6.30283260e-01 6.30283260e-01 2.36386883e-01] [3.69716740e-01 3.69716740e-01 2.36386883e-01] [3.69716740e-01 6.30283260e-01 7.63613117e-01] [6.30283260e-01 3.69716740e-01 7.63613117e-01] [2.36386883e-01 6.30283260e-01 6.30283260e-01] [2.36386883e-01 3.69716740e-01 3.69716740e-01] [7.63613117e-01 3.69716740e-01 6.30283260e-01] [7.63613117e-01 6.30283260e-01 3.69716740e-01] [6.30283260e-01 2.36386883e-01 6.30283260e-01] [3.69716740e-01 2.36386883e-01 3.69716740e-01] [6.30283260e-01 7.63613117e-01 3.69716740e-01] [3.69716740e-01 7.63613117e-01 6.30283260e-01]] cellpar = Cell([[7.165644210096783, 8.228273635850878e-34, 5.20107341284969e-34], [-9.614250987176593e-33, 7.165644210096783, 1.0970893888561127e-18], [-5.6752116310365855e-34, 1.0970893888561127e-18, 7.165644210096783]]) forces = [[-2.11976122e-30 -4.41616920e-32 -6.76133538e-51] [-4.71058048e-30 2.35529024e-31 4.71058048e-31] [-3.41293803e-62 2.54371346e-29 3.89452918e-48] [ 4.71058048e-31 -1.64870317e-29 2.35529024e-31] [-2.64970152e-31 -4.71058048e-31 -2.04910251e-29] [-1.82587958e-63 4.71058048e-31 1.50738575e-29] [ 2.35529024e-31 -1.03632771e-29 2.35529024e-31] [-2.35529024e-31 9.18563194e-30 1.40635776e-48] [ 4.71058048e-31 2.35529024e-31 2.35529024e-31] [-1.88423219e-30 -3.60604554e-50 -2.35529024e-31] [-1.11319379e-63 2.94411280e-31 9.06786743e-30] [-1.17764512e-31 -3.53293536e-31 -1.27185673e-29] [ 1.28596590e-10 1.28596590e-10 1.28596590e-10] [-1.28596590e-10 -1.28596590e-10 1.28596590e-10] [-1.28596590e-10 1.28596590e-10 -1.28596590e-10] [ 1.28596590e-10 -1.28596590e-10 -1.28596590e-10] [ 1.28596590e-10 1.28596590e-10 1.28596590e-10] [-1.28596590e-10 -1.28596590e-10 1.28596590e-10] [-1.28596590e-10 1.28596590e-10 -1.28596590e-10] [ 1.28596590e-10 -1.28596590e-10 -1.28596590e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.52450377e-10 -4.52450377e-10 -7.68946835e-10] [ 4.52450377e-10 4.52450377e-10 -7.68946835e-10] [ 4.52450377e-10 -4.52450377e-10 7.68946835e-10] [-4.52450377e-10 4.52450377e-10 7.68946835e-10] [-7.68946835e-10 -4.52450377e-10 -4.52450377e-10] [-7.68946835e-10 4.52450377e-10 4.52450377e-10] [ 7.68946835e-10 4.52450377e-10 -4.52450377e-10] [ 7.68946835e-10 -4.52450377e-10 4.52450377e-10] [-4.52450377e-10 -7.68946835e-10 -4.52450377e-10] [ 4.52450377e-10 -7.68946835e-10 4.52450377e-10] [-4.52450377e-10 7.68946835e-10 4.52450377e-10] [ 4.52450377e-10 7.68946835e-10 -4.52450377e-10] [-4.52450377e-10 -4.52450377e-10 -7.68946835e-10] [ 4.52450377e-10 4.52450377e-10 -7.68946835e-10] [ 4.52450377e-10 -4.52450377e-10 7.68946835e-10] [-4.52450377e-10 4.52450377e-10 7.68946835e-10] [-7.68946835e-10 -4.52450377e-10 -4.52450377e-10] [-7.68946835e-10 4.52450377e-10 4.52450377e-10] [ 7.68946835e-10 4.52450377e-10 -4.52450377e-10] [ 7.68946835e-10 -4.52450377e-10 4.52450377e-10] [-4.52450377e-10 -7.68946835e-10 -4.52450377e-10] [ 4.52450377e-10 -7.68946835e-10 4.52450377e-10] [-4.52450377e-10 7.68946835e-10 4.52450377e-10] [ 4.52450377e-10 7.68946835e-10 -4.52450377e-10]] stress = [-2.05240771e-11 -2.05240771e-11 -2.05240771e-11 -2.04126936e-29 2.04846566e-32 4.03863218e-50] energy per atom = -10.397705816201617 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'O'] representative atom coordinates = [[0.25 0.5 0. ] [0.34607434 0.34607434 0.34607434] [0. 0. 0. ] [0.13943407 0.13943407 0.59027111]] spacegroup = 217 cell = [[8.8714, 0, 0], [0, 8.8714, 0], [0, 0, 8.8714]] ========================================= Step Time Energy fmax BFGS: 0 16:51:46 -261.636566 9.481056 BFGS: 1 16:51:46 -270.461809 4.658857 BFGS: 2 16:51:46 -274.408809 3.544563 BFGS: 3 16:51:47 -276.833653 1.711781 BFGS: 4 16:51:48 -278.366248 1.345626 BFGS: 5 16:51:49 -279.263591 1.601377 BFGS: 6 16:51:49 -280.469132 2.143439 BFGS: 7 16:51:50 -281.662537 2.607900 BFGS: 8 16:51:51 -282.853169 2.974326 BFGS: 9 16:51:52 -284.064560 3.245101 BFGS: 10 16:51:53 -285.347849 3.419217 BFGS: 11 16:51:53 -286.768326 3.582223 BFGS: 12 16:51:55 -288.392453 3.972081 BFGS: 13 16:51:56 -290.256998 4.282069 BFGS: 14 16:51:57 -292.355241 4.512472 BFGS: 15 16:51:57 -294.424146 4.657999 BFGS: 16 16:51:58 -296.211167 4.735141 BFGS: 17 16:51:58 -297.814065 4.792665 BFGS: 18 16:51:59 -299.283721 4.831835 BFGS: 19 16:52:00 -300.655138 4.858694 BFGS: 20 16:52:01 -301.948680 4.877721 BFGS: 21 16:52:03 -303.180393 4.895190 BFGS: 22 16:52:04 -304.361575 4.909298 BFGS: 23 16:52:05 -305.501299 4.907578 BFGS: 24 16:52:07 -306.599802 4.888531 BFGS: 25 16:52:09 -307.658944 4.878106 BFGS: 26 16:52:10 -308.683430 4.853526 BFGS: 27 16:52:12 -309.669781 4.823228 BFGS: 28 16:52:13 -310.619454 4.785608 BFGS: 29 16:52:15 -311.532496 4.741511 BFGS: 30 16:52:16 -312.409291 4.691157 BFGS: 31 16:52:17 -313.250206 4.635092 BFGS: 32 16:52:18 -314.055905 4.575057 BFGS: 33 16:52:19 -314.827268 4.509276 BFGS: 34 16:52:20 -315.565480 4.439324 BFGS: 35 16:52:22 -316.271863 4.366158 BFGS: 36 16:52:24 -316.949221 4.297983 BFGS: 37 16:52:27 -317.596420 4.225390 BFGS: 38 16:52:28 -318.221522 4.141361 BFGS: 39 16:52:30 -318.820094 4.065947 BFGS: 40 16:52:32 -319.400839 3.982669 BFGS: 41 16:52:34 -319.960007 3.908520 BFGS: 42 16:52:36 -320.508075 3.831527 BFGS: 43 16:52:36 -321.038247 3.761374 BFGS: 44 16:52:37 -321.562413 3.678615 BFGS: 45 16:52:39 -322.071344 3.613858 BFGS: 46 16:52:40 -322.579262 3.527616 BFGS: 47 16:52:42 -323.074360 3.467723 BFGS: 48 16:52:44 -323.571882 3.385393 BFGS: 49 16:52:45 -324.060149 3.327653 BFGS: 50 16:52:47 -324.552074 3.252358 BFGS: 51 16:52:49 -325.038887 3.195217 BFGS: 52 16:52:51 -325.529617 3.129006 BFGS: 53 16:52:53 -326.018607 3.073558 BFGS: 54 16:52:55 -326.512186 3.022084 BFGS: 55 16:52:57 -327.008097 2.964171 BFGS: 56 16:52:59 -327.505594 2.912473 BFGS: 57 16:52:59 -328.006791 2.857191 BFGS: 58 16:53:02 -328.509793 2.806241 BFGS: 59 16:53:04 -329.016320 2.753923 BFGS: 60 16:53:06 -329.525064 2.704963 BFGS: 61 16:53:07 -330.037334 2.655866 BFGS: 62 16:53:09 -330.551916 2.608805 BFGS: 63 16:53:10 -331.069905 2.568354 BFGS: 64 16:53:11 -331.590982 2.523680 BFGS: 65 16:53:12 -332.116014 2.485142 BFGS: 66 16:53:12 -332.641081 2.442567 BFGS: 67 16:53:13 -333.170228 2.392544 BFGS: 68 16:53:15 -333.698858 2.349359 BFGS: 69 16:53:16 -334.230739 2.358327 BFGS: 70 16:53:17 -334.762479 2.434618 BFGS: 71 16:53:19 -335.296646 2.511569 BFGS: 72 16:53:21 -335.830858 2.586844 BFGS: 73 16:53:22 -336.366813 2.662309 BFGS: 74 16:53:24 -336.902826 2.736315 BFGS: 75 16:53:25 -337.440039 2.810192 BFGS: 76 16:53:26 -337.977199 2.881782 BFGS: 77 16:53:28 -338.514805 2.953677 BFGS: 78 16:53:28 -339.052803 3.020981 BFGS: 79 16:53:29 -339.591818 3.092101 BFGS: 80 16:53:29 -340.128928 3.160431 BFGS: 81 16:53:30 -340.667237 3.229491 BFGS: 82 16:53:30 -341.203734 3.296098 BFGS: 83 16:53:32 -341.741136 3.362773 BFGS: 84 16:53:33 -342.276910 3.427597 BFGS: 85 16:53:34 -342.812495 3.491997 BFGS: 86 16:53:36 -343.346496 3.554703 BFGS: 87 16:53:37 -343.879654 3.616648 BFGS: 88 16:53:39 -344.411043 3.676921 BFGS: 89 16:53:39 -344.941248 3.736268 BFGS: 90 16:53:39 -345.469484 3.793928 BFGS: 91 16:53:40 -345.996391 3.851246 BFGS: 92 16:53:40 -346.521022 3.905995 BFGS: 93 16:53:41 -347.044661 3.959637 BFGS: 94 16:53:41 -347.563817 4.009513 BFGS: 95 16:53:41 -348.085128 4.058916 BFGS: 96 16:53:42 -348.600581 4.105843 BFGS: 97 16:53:43 -349.117082 4.154661 BFGS: 98 16:53:44 -349.629162 4.200159 BFGS: 99 16:53:45 -350.139673 4.245016 BFGS: 100 16:53:46 -350.646758 4.287584 BFGS: 101 16:53:47 -351.151237 4.328634 BFGS: 102 16:53:48 -351.652414 4.367612 BFGS: 103 16:53:49 -352.150473 4.404710 BFGS: 104 16:53:50 -352.645084 4.439700 BFGS: 105 16:53:51 -353.136218 4.472594 BFGS: 106 16:53:52 -353.623662 4.503261 BFGS: 107 16:53:54 -354.107307 4.531648 BFGS: 108 16:53:55 -354.586975 4.557651 BFGS: 109 16:53:56 -355.062523 4.581189 BFGS: 110 16:53:58 -355.533777 4.602161 BFGS: 111 16:53:59 -356.000575 4.620469 BFGS: 112 16:54:00 -356.462739 4.636005 BFGS: 113 16:54:01 -356.920094 4.648658 BFGS: 114 16:54:02 -357.372455 4.658310 BFGS: 115 16:54:03 -357.819634 4.664837 BFGS: 116 16:54:04 -358.261438 4.668108 BFGS: 117 16:54:05 -358.697673 4.667984 BFGS: 118 16:54:06 -359.128135 4.664320 BFGS: 119 16:54:08 -359.553058 4.656713 BFGS: 120 16:54:09 -359.972794 4.647789 BFGS: 121 16:54:11 -360.385985 4.632700 BFGS: 122 16:54:13 -360.793007 4.616811 BFGS: 123 16:54:15 -361.192682 4.593444 BFGS: 124 16:54:16 -361.585990 4.565690 BFGS: 125 16:54:16 -361.971830 4.533776 BFGS: 126 16:54:16 -362.350702 4.496337 BFGS: 127 16:54:18 -362.721616 4.453628 BFGS: 128 16:54:19 -363.085723 4.401628 BFGS: 129 16:54:20 -363.441236 4.347632 BFGS: 130 16:54:22 -363.788243 4.288842 BFGS: 131 16:54:23 -364.127237 4.222042 BFGS: 132 16:54:24 -364.457650 4.149670 BFGS: 133 16:54:26 -364.779762 4.068470 BFGS: 134 16:54:27 -365.093253 3.980735 BFGS: 135 16:54:28 -365.398458 3.883202 BFGS: 136 16:54:29 -365.695073 3.777446 BFGS: 137 16:54:30 -365.983575 3.660846 BFGS: 138 16:54:31 -366.264123 3.534426 BFGS: 139 16:54:32 -366.538123 3.394610 BFGS: 140 16:54:33 -366.803972 3.243837 BFGS: 141 16:54:34 -367.065893 3.088326 BFGS: 142 16:54:35 -367.320523 2.907918 BFGS: 143 16:54:36 -367.571992 2.708309 BFGS: 144 16:54:37 -367.822925 2.484900 BFGS: 145 16:54:39 -368.076907 2.233823 BFGS: 146 16:54:40 -368.339324 2.066986 BFGS: 147 16:54:41 -368.619060 1.946927 BFGS: 148 16:54:42 -368.930653 1.728227 BFGS: 149 16:54:43 -369.304095 1.240040 BFGS: 150 16:54:45 -369.507996 1.054085 BFGS: 151 16:54:46 -369.725239 2.024389 BFGS: 152 16:54:46 -370.381632 3.218897 BFGS: 153 16:54:48 -372.522384 2.424783 BFGS: 154 16:54:49 -376.605977 4.297032 BFGS: 155 16:54:50 -383.237466 6.537060 BFGS: 156 16:54:51 -392.447551 8.403384 BFGS: 157 16:54:53 -402.837381 8.113522 BFGS: 158 16:54:54 -410.039419 3.535630 BFGS: 159 16:54:56 -412.139302 4.334346 BFGS: 160 16:54:57 -412.821990 1.759072 BFGS: 161 16:54:58 -412.977313 0.551831 BFGS: 162 16:55:00 -413.015860 0.347892 BFGS: 163 16:55:00 -413.053052 0.288869 BFGS: 164 16:55:01 -413.060829 0.100153 BFGS: 165 16:55:02 -413.061171 0.015993 BFGS: 166 16:55:02 -413.061182 0.000232 BFGS: 167 16:55:03 -413.061182 0.000020 BFGS: 168 16:55:05 -413.061182 0.000002 BFGS: 169 16:55:07 -413.061182 0.000000 BFGS: 170 16:55:09 -413.061182 0.000000 BFGS: 171 16:55:11 -413.061182 0.000000 Minimization converged after 171 steps. Maximum force component: 3.0506240681025305e-09 eV/Angstrom Maximum stress component: 2.2780195423460003e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.25 0.5 0. ] [0.75 0.5 0. ] [0. 0.25 0.5 ] [0. 0.75 0.5 ] [0.5 0. 0.25 ] [0.5 0. 0.75 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0. 0.5 0.25 ] [0. 0.5 0.75 ] [0.34493171 0.34493171 0.34493171] [0.65506829 0.65506829 0.34493171] [0.65506829 0.34493171 0.65506829] [0.34493171 0.65506829 0.65506829] [0.84493171 0.84493171 0.84493171] [0.15506829 0.15506829 0.84493171] [0.15506829 0.84493171 0.15506829] [0.84493171 0.15506829 0.15506829] [0. 0. 0. ] [0.5 0.5 0.5 ] [0.26568898 0.26568898 0.60900544] [0.73431102 0.73431102 0.60900544] [0.73431102 0.26568898 0.39099456] [0.26568898 0.73431102 0.39099456] [0.60900544 0.26568898 0.26568898] [0.60900544 0.73431102 0.73431102] [0.39099456 0.73431102 0.26568898] [0.39099456 0.26568898 0.73431102] [0.26568898 0.60900544 0.26568898] [0.73431102 0.60900544 0.73431102] [0.26568898 0.39099456 0.73431102] [0.73431102 0.39099456 0.26568898] [0.76568898 0.76568898 0.10900544] [0.23431102 0.23431102 0.10900544] [0.23431102 0.76568898 0.89099456] [0.76568898 0.23431102 0.89099456] [0.10900544 0.76568898 0.76568898] [0.10900544 0.23431102 0.23431102] [0.89099456 0.23431102 0.76568898] [0.89099456 0.76568898 0.23431102] [0.76568898 0.10900544 0.76568898] [0.23431102 0.10900544 0.23431102] [0.76568898 0.89099456 0.23431102] [0.23431102 0.89099456 0.76568898]] cellpar = Cell([[7.537305464909913, 1.4555369225537475e-32, -1.4378286763010326e-32], [-6.366383189094155e-32, 7.537305464909913, 1.757745401877872e-17], [7.340264383501512e-32, 1.757745401877873e-17, 7.537305464909913]]) forces = [[-5.82588401e-31 1.23872617e-31 2.88878464e-49] [-1.98196187e-30 1.23872617e-31 -3.09681542e-32] [-7.62190983e-62 9.16657365e-30 1.23872617e-31] [ 3.50799739e-62 -4.01037597e-30 1.23872617e-31] [-6.22020739e-62 -1.48952958e-47 -6.38718181e-30] [ 2.47745234e-31 -1.16130578e-32 7.92784748e-30] [-1.01613117e-62 1.23872617e-30 3.09681542e-32] [ 2.73274612e-62 -2.94971669e-30 2.47745234e-31] [ 4.14973267e-30 8.01359205e-63 -7.91609768e-63] [ 2.47745234e-30 2.01293002e-31 4.69427505e-49] [ 2.47745234e-31 -1.77299157e-47 -7.60268186e-30] [-6.19363085e-32 1.32884094e-47 5.69814038e-30] [ 3.05062407e-09 3.05062407e-09 3.05062407e-09] [-3.05062407e-09 -3.05062407e-09 3.05062407e-09] [-3.05062407e-09 3.05062407e-09 -3.05062407e-09] [ 3.05062407e-09 -3.05062407e-09 -3.05062407e-09] [ 3.05062407e-09 3.05062407e-09 3.05062407e-09] [-3.05062407e-09 -3.05062407e-09 3.05062407e-09] [-3.05062407e-09 3.05062407e-09 -3.05062407e-09] [ 3.05062407e-09 -3.05062407e-09 -3.05062407e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.72860680e-11 -5.72860680e-11 -1.59360910e-09] [ 5.72860680e-11 5.72860680e-11 -1.59360910e-09] [ 5.72860680e-11 -5.72860680e-11 1.59360910e-09] [-5.72860680e-11 5.72860680e-11 1.59360910e-09] [-1.59360910e-09 -5.72860680e-11 -5.72860680e-11] [-1.59360910e-09 5.72860680e-11 5.72860680e-11] [ 1.59360910e-09 5.72860680e-11 -5.72860680e-11] [ 1.59360910e-09 -5.72860680e-11 5.72860680e-11] [-5.72860680e-11 -1.59360910e-09 -5.72860680e-11] [ 5.72860680e-11 -1.59360910e-09 5.72860680e-11] [-5.72860680e-11 1.59360910e-09 5.72860680e-11] [ 5.72860680e-11 1.59360910e-09 -5.72860680e-11] [-5.72860680e-11 -5.72860680e-11 -1.59360910e-09] [ 5.72860680e-11 5.72860680e-11 -1.59360910e-09] [ 5.72860680e-11 -5.72860680e-11 1.59360910e-09] [-5.72860680e-11 5.72860680e-11 1.59360910e-09] [-1.59360910e-09 -5.72860680e-11 -5.72860680e-11] [-1.59360910e-09 5.72860680e-11 5.72860680e-11] [ 1.59360910e-09 5.72860680e-11 -5.72860680e-11] [ 1.59360910e-09 -5.72860680e-11 5.72860680e-11] [-5.72860680e-11 -1.59360910e-09 -5.72860680e-11] [ 5.72860680e-11 -1.59360910e-09 5.72860680e-11] [-5.72860680e-11 1.59360910e-09 5.72860680e-11] [ 5.72860680e-11 1.59360910e-09 -5.72860680e-11]] stress = [ 2.27801954e-11 2.27801954e-11 2.27801954e-11 5.25149545e-29 -7.40571388e-32 -4.09156463e-48] energy per atom = -8.979590908380453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1