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 14:05:37 -278.095084 16.0783 BFGS: 1 14:05:37 -294.544165 10.9436 BFGS: 2 14:05:38 -305.223068 6.7789 BFGS: 3 14:05:38 -311.625055 3.5590 BFGS: 4 14:05:38 -314.015368 3.2083 BFGS: 5 14:05:39 -315.449306 3.7218 BFGS: 6 14:05:39 -316.546019 4.0816 BFGS: 7 14:05:39 -317.494163 4.3576 BFGS: 8 14:05:39 -318.367041 4.5825 BFGS: 9 14:05:39 -319.197968 4.7738 BFGS: 10 14:05:40 -320.003869 4.9417 BFGS: 11 14:05:40 -320.794095 5.0925 BFGS: 12 14:05:40 -321.574162 5.2304 BFGS: 13 14:05:40 -322.347492 5.3584 BFGS: 14 14:05:40 -323.116298 5.4784 BFGS: 15 14:05:40 -323.882056 5.5920 BFGS: 16 14:05:41 -324.645774 5.7004 BFGS: 17 14:05:41 -325.408154 5.8044 BFGS: 18 14:05:42 -326.169685 5.9048 BFGS: 19 14:05:42 -326.930710 6.0022 BFGS: 20 14:05:42 -327.691465 6.0969 BFGS: 21 14:05:42 -328.452108 6.1895 BFGS: 22 14:05:43 -329.212736 6.2801 BFGS: 23 14:05:43 -329.973420 6.3693 BFGS: 24 14:05:43 -330.734150 6.4570 BFGS: 25 14:05:44 -331.494919 6.5436 BFGS: 26 14:05:44 -332.255699 6.6292 BFGS: 27 14:05:45 -333.016448 6.7140 BFGS: 28 14:05:45 -333.777125 6.7981 BFGS: 29 14:05:45 -334.537732 6.8835 BFGS: 30 14:05:46 -335.298779 6.9666 BFGS: 31 14:05:46 -336.059355 7.0490 BFGS: 32 14:05:47 -336.819223 7.1307 BFGS: 33 14:05:47 -337.578219 7.2113 BFGS: 34 14:05:47 -338.336891 7.2988 BFGS: 35 14:05:48 -339.093815 7.3769 BFGS: 36 14:05:48 -339.850183 7.4540 BFGS: 37 14:05:49 -340.606066 7.5298 BFGS: 38 14:05:49 -341.361621 7.6043 BFGS: 39 14:05:49 -342.117058 7.6774 BFGS: 40 14:05:50 -342.872628 7.7491 BFGS: 41 14:05:50 -343.628777 7.8211 BFGS: 42 14:05:51 -344.386010 7.8925 BFGS: 43 14:05:51 -345.144374 7.9598 BFGS: 44 14:05:51 -345.904042 8.0256 BFGS: 45 14:05:52 -346.666476 8.0988 BFGS: 46 14:05:52 -347.433417 8.1624 BFGS: 47 14:05:52 -348.202206 8.2243 BFGS: 48 14:05:53 -348.973215 8.2846 BFGS: 49 14:05:53 -349.748503 8.3545 BFGS: 50 14:05:53 -350.532812 8.4136 BFGS: 51 14:05:54 -351.319445 8.4707 BFGS: 52 14:05:54 -352.108903 8.5262 BFGS: 53 14:05:54 -352.901490 8.5801 BFGS: 54 14:05:55 -353.697666 8.6413 BFGS: 55 14:05:55 -354.498738 8.6924 BFGS: 56 14:05:55 -355.303565 8.7420 BFGS: 57 14:05:56 -356.112307 8.7902 BFGS: 58 14:05:56 -356.925106 8.8370 BFGS: 59 14:05:56 -357.742982 8.8935 BFGS: 60 14:05:56 -358.565547 8.9369 BFGS: 61 14:05:57 -359.392838 8.9791 BFGS: 62 14:05:57 -360.224828 9.0200 BFGS: 63 14:05:57 -361.061560 9.0595 BFGS: 64 14:05:58 -361.903083 9.0977 BFGS: 65 14:05:58 -362.749442 9.1345 BFGS: 66 14:05:59 -363.600681 9.1699 BFGS: 67 14:05:59 -364.456836 9.2039 BFGS: 68 14:06:00 -365.317941 9.2365 BFGS: 69 14:06:00 -366.184026 9.2676 BFGS: 70 14:06:00 -367.055266 9.2991 BFGS: 71 14:06:01 -367.931944 9.3274 BFGS: 72 14:06:01 -368.813663 9.3541 BFGS: 73 14:06:01 -369.700446 9.3794 BFGS: 74 14:06:02 -370.592323 9.4031 BFGS: 75 14:06:02 -371.489325 9.4252 BFGS: 76 14:06:03 -372.391907 9.4539 BFGS: 77 14:06:03 -373.301708 9.4749 BFGS: 78 14:06:03 -374.216930 9.4923 BFGS: 79 14:06:04 -375.137510 9.5098 BFGS: 80 14:06:04 -376.063695 9.5237 BFGS: 81 14:06:04 -376.995379 9.5373 BFGS: 82 14:06:05 -377.932686 9.5479 BFGS: 83 14:06:05 -378.875621 9.5578 BFGS: 84 14:06:05 -379.824303 9.5660 BFGS: 85 14:06:06 -380.778934 9.5708 BFGS: 86 14:06:06 -381.739451 9.5738 BFGS: 87 14:06:07 -382.705931 9.5748 BFGS: 88 14:06:07 -383.679363 9.5822 BFGS: 89 14:06:07 -384.660904 9.5798 BFGS: 90 14:06:08 -385.648638 9.5750 BFGS: 91 14:06:08 -386.642988 9.5682 BFGS: 92 14:06:09 -387.644150 9.5590 BFGS: 93 14:06:09 -388.652747 9.5503 BFGS: 94 14:06:10 -389.668777 9.5364 BFGS: 95 14:06:10 -390.692688 9.5203 BFGS: 96 14:06:11 -391.724769 9.5017 BFGS: 97 14:06:11 -392.766013 9.4866 BFGS: 98 14:06:12 -393.816298 9.4623 BFGS: 99 14:06:12 -394.877186 9.4421 BFGS: 100 14:06:12 -395.948865 9.4141 BFGS: 101 14:06:13 -397.031942 9.3847 BFGS: 102 14:06:13 -398.126621 9.3506 BFGS: 103 14:06:14 -399.234859 9.3199 BFGS: 104 14:06:14 -400.357365 9.2814 BFGS: 105 14:06:15 -401.493620 9.2394 BFGS: 106 14:06:15 -402.645007 9.1945 BFGS: 107 14:06:16 -403.812467 9.1461 BFGS: 108 14:06:16 -404.997634 9.0948 BFGS: 109 14:06:16 -406.201789 9.0415 BFGS: 110 14:06:17 -407.427067 8.9835 BFGS: 111 14:06:17 -408.674242 8.9210 BFGS: 112 14:06:17 -409.946404 8.8571 BFGS: 113 14:06:18 -411.244096 8.7864 BFGS: 114 14:06:18 -412.572431 8.7252 BFGS: 115 14:06:18 -413.930039 8.6448 BFGS: 116 14:06:19 -415.326886 8.5714 BFGS: 117 14:06:19 -416.735559 8.4682 BFGS: 118 14:06:19 -418.150660 8.3641 BFGS: 119 14:06:20 -419.360223 8.2083 BFGS: 120 14:06:20 -421.102572 8.1633 BFGS: 121 14:06:20 -422.801480 8.0982 BFGS: 122 14:06:21 -424.508170 8.0291 BFGS: 123 14:06:21 -426.059720 7.9952 BFGS: 124 14:06:22 -427.894474 7.8773 BFGS: 125 14:06:22 -429.618814 7.7771 BFGS: 126 14:06:23 -431.340790 7.6651 BFGS: 127 14:06:23 -433.051429 7.5449 BFGS: 128 14:06:23 -434.743342 7.4178 BFGS: 129 14:06:24 -436.412055 7.2917 BFGS: 130 14:06:24 -438.050470 7.2940 BFGS: 131 14:06:25 -439.655457 8.4648 BFGS: 132 14:06:25 -441.223783 9.6323 BFGS: 133 14:06:26 -442.749593 10.7750 BFGS: 134 14:06:26 -444.230068 11.8892 BFGS: 135 14:06:27 -445.662279 12.9732 BFGS: 136 14:06:27 -447.044300 14.0246 BFGS: 137 14:06:28 -448.375157 15.0410 BFGS: 138 14:06:28 -449.653989 16.0171 BFGS: 139 14:06:29 -450.880313 16.9521 BFGS: 140 14:06:29 -452.054597 17.8442 BFGS: 141 14:06:29 -453.177847 18.6914 BFGS: 142 14:06:30 -454.251729 19.4934 BFGS: 143 14:06:30 -455.277928 20.2461 BFGS: 144 14:06:30 -456.258631 20.9480 BFGS: 145 14:06:30 -457.196184 21.5981 BFGS: 146 14:06:30 -458.092991 22.1942 BFGS: 147 14:06:30 -458.952008 22.7325 BFGS: 148 14:06:31 -459.774682 23.1983 BFGS: 149 14:06:31 -460.563475 23.6170 BFGS: 150 14:06:31 -461.319478 23.9674 BFGS: 151 14:06:32 -462.043191 24.2507 BFGS: 152 14:06:32 -462.735888 24.4617 BFGS: 153 14:06:33 -463.396677 24.5978 BFGS: 154 14:06:33 -464.024642 24.6493 BFGS: 155 14:06:33 -464.618267 24.6118 BFGS: 156 14:06:34 -465.175274 24.4808 BFGS: 157 14:06:34 -465.692657 24.2500 BFGS: 158 14:06:35 -466.166785 23.9134 BFGS: 159 14:06:35 -466.593580 23.4646 BFGS: 160 14:06:36 -466.968937 22.8975 BFGS: 161 14:06:36 -467.289678 22.2061 BFGS: 162 14:06:37 -467.555873 21.3848 BFGS: 163 14:06:38 -467.777044 20.4288 BFGS: 164 14:06:38 -467.989648 19.3320 BFGS: 165 14:06:38 -468.286315 18.0799 BFGS: 166 14:06:39 -468.784064 16.6450 BFGS: 167 14:06:39 -469.578199 14.9547 BFGS: 168 14:06:39 -470.752619 12.8511 BFGS: 169 14:06:40 -472.397743 9.7120 BFGS: 170 14:06:40 -473.886804 4.4655 BFGS: 171 14:06:41 -474.312114 4.9054 BFGS: 172 14:06:41 -474.537787 6.7081 BFGS: 173 14:06:42 -474.610924 7.3064 BFGS: 174 14:06:42 -474.623554 7.6690 BFGS: 175 14:06:43 -474.627783 7.7236 BFGS: 176 14:06:43 -474.651352 7.9798 BFGS: 177 14:06:44 -474.682731 8.1444 BFGS: 178 14:06:44 -474.797756 8.4122 BFGS: 179 14:06:45 -475.047146 8.4815 BFGS: 180 14:06:45 -475.580675 7.9229 BFGS: 181 14:06:45 -476.064938 7.1204 BFGS: 182 14:06:46 -476.549467 6.2189 BFGS: 183 14:06:46 -477.011919 5.2633 BFGS: 184 14:06:46 -477.422800 4.2857 BFGS: 185 14:06:47 -477.762156 3.3099 BFGS: 186 14:06:47 -478.020236 2.3500 BFGS: 187 14:06:47 -478.193586 1.4125 BFGS: 188 14:06:48 -478.281867 0.4990 BFGS: 189 14:06:48 -478.294455 0.0185 BFGS: 190 14:06:48 -478.294468 0.0007 BFGS: 191 14:06:49 -478.294468 0.0003 BFGS: 192 14:06:49 -478.294468 0.0001 BFGS: 193 14:06:49 -478.294468 0.0000 BFGS: 194 14:06:50 -478.294468 0.0000 BFGS: 195 14:06:50 -478.294468 0.0000 BFGS: 196 14:06:51 -478.294468 0.0000 Minimization converged after 196 steps. Maximum force component: 7.696890518647902e-10 eV/Angstrom Maximum stress component: 2.0537285074146606e-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 3.41341400e-33] [7.50000000e-01 5.00000000e-01 6.42366887e-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 7.66002355e-34] [5.00000000e-01 7.50000000e-01 5.10668237e-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 3.85158539e-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([[7.165644210096786, -4.437725533162502e-33, 7.15407653661771e-33], [2.4189258865631437e-32, 7.165644210096786, -2.004848113218653e-18], [-7.397799691732963e-33, -2.0048481132186217e-18, 7.165644210096786]]) forces = [[ 2.82634829e-30 4.71058048e-31 -2.35529024e-31] [-3.29740634e-30 4.71058048e-31 2.35529024e-31] [-2.35529024e-31 9.89221901e-30 4.71058048e-31] [ 2.35529024e-31 -6.24151914e-30 4.71058048e-31] [ 2.35529024e-31 -2.35529024e-31 -4.71058048e-31] [ 4.71058048e-31 2.35529024e-31 2.07265541e-29] [ 2.69400719e-63 9.42116096e-31 4.71058048e-31] [-4.06418720e-63 -1.05988061e-30 4.71058048e-31] [ 4.00399341e-30 4.71058048e-31 2.35529024e-31] [ 1.41317414e-30 4.71058048e-31 -1.31795525e-49] [ 4.71058048e-31 2.35529024e-31 -1.10109819e-29] [ 4.71058048e-31 1.44975077e-48 -5.18163853e-30] [ 1.28742389e-10 1.28742389e-10 1.28742389e-10] [-1.28742389e-10 -1.28742389e-10 1.28742389e-10] [-1.28742389e-10 1.28742389e-10 -1.28742389e-10] [ 1.28742389e-10 -1.28742389e-10 -1.28742389e-10] [ 1.28742389e-10 1.28742389e-10 1.28742389e-10] [-1.28742389e-10 -1.28742389e-10 1.28742389e-10] [-1.28742389e-10 1.28742389e-10 -1.28742389e-10] [ 1.28742389e-10 -1.28742389e-10 -1.28742389e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.52886985e-10 -4.52886985e-10 -7.69689052e-10] [ 4.52886985e-10 4.52886985e-10 -7.69689052e-10] [ 4.52886985e-10 -4.52886985e-10 7.69689052e-10] [-4.52886985e-10 4.52886985e-10 7.69689052e-10] [-7.69689052e-10 -4.52886985e-10 -4.52886985e-10] [-7.69689052e-10 4.52886985e-10 4.52886985e-10] [ 7.69689052e-10 4.52886985e-10 -4.52886985e-10] [ 7.69689052e-10 -4.52886985e-10 4.52886985e-10] [-4.52886985e-10 -7.69689052e-10 -4.52886985e-10] [ 4.52886985e-10 -7.69689052e-10 4.52886985e-10] [-4.52886985e-10 7.69689052e-10 4.52886985e-10] [ 4.52886985e-10 7.69689052e-10 -4.52886985e-10] [-4.52886985e-10 -4.52886985e-10 -7.69689052e-10] [ 4.52886985e-10 4.52886985e-10 -7.69689052e-10] [ 4.52886985e-10 -4.52886985e-10 7.69689052e-10] [-4.52886985e-10 4.52886985e-10 7.69689052e-10] [-7.69689052e-10 -4.52886985e-10 -4.52886985e-10] [-7.69689052e-10 4.52886985e-10 4.52886985e-10] [ 7.69689052e-10 4.52886985e-10 -4.52886985e-10] [ 7.69689052e-10 -4.52886985e-10 4.52886985e-10] [-4.52886985e-10 -7.69689052e-10 -4.52886985e-10] [ 4.52886985e-10 -7.69689052e-10 4.52886985e-10] [-4.52886985e-10 7.69689052e-10 4.52886985e-10] [ 4.52886985e-10 7.69689052e-10 -4.52886985e-10]] stress = [-2.05372851e-11 -2.05372851e-11 -2.05372851e-11 -4.72510413e-29 2.04846566e-32 2.96191422e-50] energy per atom = -10.397705816201618 =============================================== ==== 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 14:07:07 -261.636566 9.4811 BFGS: 1 14:07:08 -270.461809 4.6589 BFGS: 2 14:07:08 -274.408809 3.5446 BFGS: 3 14:07:08 -276.833653 1.7118 BFGS: 4 14:07:09 -278.366248 1.3456 BFGS: 5 14:07:09 -279.263591 1.6014 BFGS: 6 14:07:10 -280.469132 2.1434 BFGS: 7 14:07:10 -281.662537 2.6079 BFGS: 8 14:07:10 -282.853169 2.9743 BFGS: 9 14:07:10 -284.064560 3.2451 BFGS: 10 14:07:11 -285.347849 3.4192 BFGS: 11 14:07:11 -286.768326 3.5822 BFGS: 12 14:07:12 -288.392453 3.9721 BFGS: 13 14:07:12 -290.256998 4.2821 BFGS: 14 14:07:12 -292.355241 4.5125 BFGS: 15 14:07:13 -294.424146 4.6580 BFGS: 16 14:07:14 -296.211167 4.7351 BFGS: 17 14:07:14 -297.814065 4.7927 BFGS: 18 14:07:15 -299.283721 4.8318 BFGS: 19 14:07:15 -300.655138 4.8587 BFGS: 20 14:07:16 -301.948680 4.8777 BFGS: 21 14:07:16 -303.180393 4.8952 BFGS: 22 14:07:16 -304.361575 4.9093 BFGS: 23 14:07:16 -305.501299 4.9076 BFGS: 24 14:07:17 -306.599802 4.8885 BFGS: 25 14:07:17 -307.658944 4.8781 BFGS: 26 14:07:18 -308.683430 4.8535 BFGS: 27 14:07:18 -309.669781 4.8232 BFGS: 28 14:07:18 -310.619454 4.7856 BFGS: 29 14:07:19 -311.532496 4.7415 BFGS: 30 14:07:19 -312.409291 4.6912 BFGS: 31 14:07:19 -313.250206 4.6351 BFGS: 32 14:07:20 -314.055905 4.5751 BFGS: 33 14:07:20 -314.827268 4.5093 BFGS: 34 14:07:20 -315.565480 4.4393 BFGS: 35 14:07:21 -316.271863 4.3662 BFGS: 36 14:07:21 -316.949221 4.2980 BFGS: 37 14:07:21 -317.596420 4.2254 BFGS: 38 14:07:22 -318.221522 4.1414 BFGS: 39 14:07:22 -318.820094 4.0659 BFGS: 40 14:07:22 -319.400839 3.9827 BFGS: 41 14:07:23 -319.960007 3.9085 BFGS: 42 14:07:23 -320.508075 3.8315 BFGS: 43 14:07:23 -321.038247 3.7614 BFGS: 44 14:07:24 -321.562413 3.6786 BFGS: 45 14:07:24 -322.071344 3.6139 BFGS: 46 14:07:24 -322.579262 3.5276 BFGS: 47 14:07:24 -323.074360 3.4677 BFGS: 48 14:07:25 -323.571882 3.3854 BFGS: 49 14:07:25 -324.060149 3.3277 BFGS: 50 14:07:25 -324.552074 3.2524 BFGS: 51 14:07:25 -325.038887 3.1952 BFGS: 52 14:07:26 -325.529617 3.1290 BFGS: 53 14:07:26 -326.018607 3.0736 BFGS: 54 14:07:26 -326.512186 3.0221 BFGS: 55 14:07:27 -327.008097 2.9642 BFGS: 56 14:07:27 -327.505594 2.9125 BFGS: 57 14:07:27 -328.006791 2.8572 BFGS: 58 14:07:28 -328.509793 2.8062 BFGS: 59 14:07:28 -329.016320 2.7539 BFGS: 60 14:07:28 -329.525064 2.7050 BFGS: 61 14:07:28 -330.037334 2.6559 BFGS: 62 14:07:29 -330.551916 2.6088 BFGS: 63 14:07:29 -331.069905 2.5684 BFGS: 64 14:07:29 -331.590982 2.5237 BFGS: 65 14:07:29 -332.116014 2.4851 BFGS: 66 14:07:30 -332.641081 2.4426 BFGS: 67 14:07:30 -333.170228 2.3925 BFGS: 68 14:07:30 -333.698858 2.3494 BFGS: 69 14:07:30 -334.230739 2.3583 BFGS: 70 14:07:30 -334.762479 2.4346 BFGS: 71 14:07:30 -335.296646 2.5116 BFGS: 72 14:07:31 -335.830858 2.5868 BFGS: 73 14:07:31 -336.366813 2.6623 BFGS: 74 14:07:31 -336.902826 2.7363 BFGS: 75 14:07:31 -337.440039 2.8102 BFGS: 76 14:07:31 -337.977199 2.8818 BFGS: 77 14:07:31 -338.514805 2.9537 BFGS: 78 14:07:31 -339.052803 3.0210 BFGS: 79 14:07:31 -339.591818 3.0921 BFGS: 80 14:07:31 -340.128928 3.1604 BFGS: 81 14:07:32 -340.667237 3.2295 BFGS: 82 14:07:32 -341.203734 3.2961 BFGS: 83 14:07:32 -341.741136 3.3628 BFGS: 84 14:07:32 -342.276910 3.4276 BFGS: 85 14:07:32 -342.812495 3.4920 BFGS: 86 14:07:32 -343.346496 3.5547 BFGS: 87 14:07:32 -343.879654 3.6166 BFGS: 88 14:07:32 -344.411043 3.6769 BFGS: 89 14:07:32 -344.941248 3.7363 BFGS: 90 14:07:32 -345.469484 3.7939 BFGS: 91 14:07:32 -345.996391 3.8512 BFGS: 92 14:07:33 -346.521022 3.9060 BFGS: 93 14:07:33 -347.044661 3.9596 BFGS: 94 14:07:33 -347.563817 4.0095 BFGS: 95 14:07:33 -348.085128 4.0589 BFGS: 96 14:07:33 -348.600581 4.1058 BFGS: 97 14:07:33 -349.117082 4.1547 BFGS: 98 14:07:34 -349.629162 4.2002 BFGS: 99 14:07:34 -350.139673 4.2450 BFGS: 100 14:07:34 -350.646758 4.2876 BFGS: 101 14:07:35 -351.151237 4.3286 BFGS: 102 14:07:35 -351.652414 4.3676 BFGS: 103 14:07:35 -352.150473 4.4047 BFGS: 104 14:07:35 -352.645084 4.4397 BFGS: 105 14:07:35 -353.136218 4.4726 BFGS: 106 14:07:36 -353.623662 4.5033 BFGS: 107 14:07:36 -354.107307 4.5316 BFGS: 108 14:07:36 -354.586975 4.5577 BFGS: 109 14:07:36 -355.062523 4.5812 BFGS: 110 14:07:36 -355.533777 4.6022 BFGS: 111 14:07:36 -356.000575 4.6205 BFGS: 112 14:07:37 -356.462739 4.6360 BFGS: 113 14:07:37 -356.920094 4.6487 BFGS: 114 14:07:37 -357.372455 4.6583 BFGS: 115 14:07:37 -357.819634 4.6648 BFGS: 116 14:07:37 -358.261438 4.6681 BFGS: 117 14:07:38 -358.697673 4.6680 BFGS: 118 14:07:38 -359.128135 4.6643 BFGS: 119 14:07:38 -359.553058 4.6567 BFGS: 120 14:07:38 -359.972794 4.6478 BFGS: 121 14:07:38 -360.385985 4.6327 BFGS: 122 14:07:39 -360.793007 4.6168 BFGS: 123 14:07:39 -361.192682 4.5934 BFGS: 124 14:07:39 -361.585990 4.5657 BFGS: 125 14:07:39 -361.971830 4.5338 BFGS: 126 14:07:40 -362.350702 4.4963 BFGS: 127 14:07:40 -362.721616 4.4536 BFGS: 128 14:07:40 -363.085723 4.4016 BFGS: 129 14:07:40 -363.441236 4.3476 BFGS: 130 14:07:40 -363.788243 4.2888 BFGS: 131 14:07:41 -364.127237 4.2220 BFGS: 132 14:07:41 -364.457650 4.1497 BFGS: 133 14:07:41 -364.779762 4.0685 BFGS: 134 14:07:41 -365.093253 3.9807 BFGS: 135 14:07:41 -365.398458 3.8832 BFGS: 136 14:07:41 -365.695073 3.7774 BFGS: 137 14:07:42 -365.983575 3.6608 BFGS: 138 14:07:42 -366.264123 3.5344 BFGS: 139 14:07:42 -366.538123 3.3946 BFGS: 140 14:07:42 -366.803972 3.2438 BFGS: 141 14:07:42 -367.065893 3.0883 BFGS: 142 14:07:42 -367.320523 2.9079 BFGS: 143 14:07:42 -367.571992 2.7083 BFGS: 144 14:07:43 -367.822925 2.4849 BFGS: 145 14:07:43 -368.076907 2.2338 BFGS: 146 14:07:43 -368.339324 2.0670 BFGS: 147 14:07:43 -368.619060 1.9469 BFGS: 148 14:07:43 -368.930653 1.7282 BFGS: 149 14:07:43 -369.304095 1.2400 BFGS: 150 14:07:44 -369.507996 1.0541 BFGS: 151 14:07:44 -369.725239 2.0244 BFGS: 152 14:07:44 -370.381632 3.2189 BFGS: 153 14:07:44 -372.522384 2.4248 BFGS: 154 14:07:44 -376.605977 4.2970 BFGS: 155 14:07:44 -383.237466 6.5371 BFGS: 156 14:07:45 -392.447551 8.4034 BFGS: 157 14:07:45 -402.837381 8.1135 BFGS: 158 14:07:45 -410.039419 3.5356 BFGS: 159 14:07:45 -412.139302 4.3343 BFGS: 160 14:07:45 -412.821990 1.7591 BFGS: 161 14:07:46 -412.977313 0.5518 BFGS: 162 14:07:46 -413.015860 0.3479 BFGS: 163 14:07:46 -413.053052 0.2889 BFGS: 164 14:07:46 -413.060829 0.1002 BFGS: 165 14:07:46 -413.061171 0.0160 BFGS: 166 14:07:47 -413.061182 0.0002 BFGS: 167 14:07:47 -413.061182 0.0000 BFGS: 168 14:07:47 -413.061182 0.0000 BFGS: 169 14:07:47 -413.061182 0.0000 BFGS: 170 14:07:47 -413.061182 0.0000 BFGS: 171 14:07:47 -413.061182 0.0000 Minimization converged after 171 steps. Maximum force component: 3.0508434448669676e-09 eV/Angstrom Maximum stress component: 2.278031820588317e-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 4.50992250e-33] [7.50000000e-01 5.00000000e-01 4.63129435e-33] [4.58958692e-33 2.50000000e-01 5.00000000e-01] [4.70521335e-33 7.50000000e-01 5.00000000e-01] [5.00000000e-01 4.61213038e-33 2.50000000e-01] [5.00000000e-01 4.59935439e-33 7.50000000e-01] [5.00000000e-01 2.50000000e-01 4.79738215e-33] [5.00000000e-01 7.50000000e-01 6.55408001e-33] [2.50000000e-01 4.81015814e-33 5.00000000e-01] [7.50000000e-01 6.70100383e-33 5.00000000e-01] [4.82075015e-33 5.00000000e-01 2.50000000e-01] [6.68993032e-33 5.00000000e-01 7.50000000e-01] [3.44931705e-01 3.44931705e-01 3.44931705e-01] [6.55068295e-01 6.55068295e-01 3.44931705e-01] [6.55068295e-01 3.44931705e-01 6.55068295e-01] [3.44931705e-01 6.55068295e-01 6.55068295e-01] [8.44931705e-01 8.44931705e-01 8.44931705e-01] [1.55068295e-01 1.55068295e-01 8.44931705e-01] [1.55068295e-01 8.44931705e-01 1.55068295e-01] [8.44931705e-01 1.55068295e-01 1.55068295e-01] [4.88264472e-33 4.88204159e-33 4.88165658e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.65688975e-01 2.65688975e-01 6.09005443e-01] [7.34311025e-01 7.34311025e-01 6.09005443e-01] [7.34311025e-01 2.65688975e-01 3.90994557e-01] [2.65688975e-01 7.34311025e-01 3.90994557e-01] [6.09005443e-01 2.65688975e-01 2.65688975e-01] [6.09005443e-01 7.34311025e-01 7.34311025e-01] [3.90994557e-01 7.34311025e-01 2.65688975e-01] [3.90994557e-01 2.65688975e-01 7.34311025e-01] [2.65688975e-01 6.09005443e-01 2.65688975e-01] [7.34311025e-01 6.09005443e-01 7.34311025e-01] [2.65688975e-01 3.90994557e-01 7.34311025e-01] [7.34311025e-01 3.90994557e-01 2.65688975e-01] [7.65688975e-01 7.65688975e-01 1.09005443e-01] [2.34311025e-01 2.34311025e-01 1.09005443e-01] [2.34311025e-01 7.65688975e-01 8.90994557e-01] [7.65688975e-01 2.34311025e-01 8.90994557e-01] [1.09005443e-01 7.65688975e-01 7.65688975e-01] [1.09005443e-01 2.34311025e-01 2.34311025e-01] [8.90994557e-01 2.34311025e-01 7.65688975e-01] [8.90994557e-01 7.65688975e-01 2.34311025e-01] [7.65688975e-01 1.09005443e-01 7.65688975e-01] [2.34311025e-01 1.09005443e-01 2.34311025e-01] [7.65688975e-01 8.90994557e-01 2.34311025e-01] [2.34311025e-01 8.90994557e-01 7.65688975e-01]] cellpar = Cell([[7.537305464909914, 2.0725978915939916e-33, 1.2469799508009334e-33], [-9.420431900464712e-33, 7.537305464909914, 5.80749026135961e-19], [-1.2650764639644093e-33, 5.80749026135962e-19, 7.537305464909914]]) forces = [[-4.95490468e-31 1.54840771e-31 4.95490468e-31] [ 7.43235701e-31 3.71617851e-31 -1.23872617e-31] [ 1.23872617e-31 4.95490468e-31 1.23872617e-31] [-2.47745234e-31 -2.47745234e-31 4.95490468e-31] [ 9.29044627e-32 4.95490468e-31 3.81775169e-50] [ 4.33554159e-31 -2.47745234e-31 -1.73421664e-30] [-4.06692938e-63 3.22068804e-30 2.47745234e-31] [ 1.23872617e-31 -1.54840771e-30 -1.19304740e-49] [ 6.19363085e-31 2.47745234e-31 6.19363085e-32] [ 3.71617851e-31 1.23872617e-31 5.57426776e-31] [ 2.47745234e-31 -6.19363085e-32 -4.95490468e-31] [-6.72373437e-64 3.71617851e-31 1.23872617e-30] [ 3.05084344e-09 3.05084344e-09 3.05084344e-09] [-3.05084344e-09 -3.05084344e-09 3.05084344e-09] [-3.05084344e-09 3.05084344e-09 -3.05084344e-09] [ 3.05084344e-09 -3.05084344e-09 -3.05084344e-09] [ 3.05084344e-09 3.05084344e-09 3.05084344e-09] [-3.05084344e-09 -3.05084344e-09 3.05084344e-09] [-3.05084344e-09 3.05084344e-09 -3.05084344e-09] [ 3.05084344e-09 -3.05084344e-09 -3.05084344e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.73127859e-11 -5.73127859e-11 -1.59379921e-09] [ 5.73127859e-11 5.73127859e-11 -1.59379921e-09] [ 5.73127859e-11 -5.73127859e-11 1.59379921e-09] [-5.73127859e-11 5.73127859e-11 1.59379921e-09] [-1.59379921e-09 -5.73127859e-11 -5.73127859e-11] [-1.59379921e-09 5.73127859e-11 5.73127859e-11] [ 1.59379921e-09 5.73127859e-11 -5.73127859e-11] [ 1.59379921e-09 -5.73127859e-11 5.73127859e-11] [-5.73127859e-11 -1.59379921e-09 -5.73127859e-11] [ 5.73127859e-11 -1.59379921e-09 5.73127859e-11] [-5.73127859e-11 1.59379921e-09 5.73127859e-11] [ 5.73127859e-11 1.59379921e-09 -5.73127859e-11] [-5.73127859e-11 -5.73127859e-11 -1.59379921e-09] [ 5.73127859e-11 5.73127859e-11 -1.59379921e-09] [ 5.73127859e-11 -5.73127859e-11 1.59379921e-09] [-5.73127859e-11 5.73127859e-11 1.59379921e-09] [-1.59379921e-09 -5.73127859e-11 -5.73127859e-11] [-1.59379921e-09 5.73127859e-11 5.73127859e-11] [ 1.59379921e-09 5.73127859e-11 -5.73127859e-11] [ 1.59379921e-09 -5.73127859e-11 5.73127859e-11] [-5.73127859e-11 -1.59379921e-09 -5.73127859e-11] [ 5.73127859e-11 -1.59379921e-09 5.73127859e-11] [-5.73127859e-11 1.59379921e-09 5.73127859e-11] [ 5.73127859e-11 1.59379921e-09 -5.73127859e-11]] stress = [2.27803182e-11 2.27803182e-11 2.27803182e-11 8.07971030e-31 9.25714235e-33 6.70664253e-52] energy per atom = -8.979590908380445 =============================================== 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