element(s): ['Mn', 'O'] AFLOW prototype label: A3B4_tI28_141_ad_h Parameter names: ['a', 'c/a', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9087', '1.620898', '0.97266591', '0.74182974'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.625 ] [0. 0.72266591 0.86682974]] spacegroup = 141 cell = [[5.9087, 0, 0], [0, 5.9087, 0], [0, 0, 9.5774]] ========================================= Step Time Energy fmax BFGS: 0 09:04:55 -149.969534 6.445639 BFGS: 1 09:04:55 -152.889832 6.276042 BFGS: 2 09:04:55 -154.676307 6.246015 BFGS: 3 09:04:55 -156.207326 6.234944 BFGS: 4 09:04:56 -157.592917 6.209656 BFGS: 5 09:04:56 -158.857843 6.154079 BFGS: 6 09:04:56 -160.012247 6.064812 BFGS: 7 09:04:57 -161.062892 5.934265 BFGS: 8 09:04:57 -162.017958 5.763778 BFGS: 9 09:04:57 -162.887303 5.558480 BFGS: 10 09:04:57 -163.681520 5.322915 BFGS: 11 09:04:57 -164.411827 5.061854 BFGS: 12 09:04:58 -165.088751 4.780206 BFGS: 13 09:04:58 -165.722413 4.482249 BFGS: 14 09:04:58 -166.321852 4.255783 BFGS: 15 09:04:58 -166.894895 4.290246 BFGS: 16 09:04:58 -167.448232 4.310638 BFGS: 17 09:04:58 -167.986652 4.316460 BFGS: 18 09:04:59 -168.514681 4.310519 BFGS: 19 09:04:59 -169.014087 4.290113 BFGS: 20 09:04:59 -169.486717 4.258121 BFGS: 21 09:04:59 -169.935906 4.215521 BFGS: 22 09:04:59 -170.364141 4.163217 BFGS: 23 09:04:59 -170.773365 4.104966 BFGS: 24 09:05:00 -171.165131 4.035950 BFGS: 25 09:05:00 -171.541074 3.971602 BFGS: 26 09:05:00 -171.902193 3.895198 BFGS: 27 09:05:00 -172.249039 3.806987 BFGS: 28 09:05:01 -172.582018 3.713709 BFGS: 29 09:05:01 -172.901771 3.616101 BFGS: 30 09:05:01 -173.208913 3.514912 BFGS: 31 09:05:02 -173.504059 3.410902 BFGS: 32 09:05:02 -173.787856 3.304842 BFGS: 33 09:05:02 -174.061000 3.197506 BFGS: 34 09:05:03 -174.324309 3.090770 BFGS: 35 09:05:03 -174.578549 2.983180 BFGS: 36 09:05:03 -174.824591 2.876513 BFGS: 37 09:05:03 -175.064148 2.787343 BFGS: 38 09:05:04 -175.297498 2.686246 BFGS: 39 09:05:04 -175.526092 2.591528 BFGS: 40 09:05:04 -175.750699 2.500542 BFGS: 41 09:05:04 -175.971948 2.665978 BFGS: 42 09:05:05 -176.190707 2.832382 BFGS: 43 09:05:05 -176.407724 2.996157 BFGS: 44 09:05:05 -176.623675 3.157808 BFGS: 45 09:05:06 -176.839154 3.317775 BFGS: 46 09:05:06 -177.054668 3.476448 BFGS: 47 09:05:06 -177.270680 3.634297 BFGS: 48 09:05:06 -177.487449 3.791483 BFGS: 49 09:05:07 -177.705196 3.948285 BFGS: 50 09:05:07 -177.924037 4.104620 BFGS: 51 09:05:07 -178.143946 4.261598 BFGS: 52 09:05:07 -178.366188 4.418907 BFGS: 53 09:05:08 -178.588368 4.576757 BFGS: 54 09:05:08 -178.810463 4.735128 BFGS: 55 09:05:08 -179.032585 4.894071 BFGS: 56 09:05:08 -179.254738 5.053589 BFGS: 57 09:05:09 -179.476748 5.214077 BFGS: 58 09:05:09 -179.698615 5.375650 BFGS: 59 09:05:09 -179.920346 5.538418 BFGS: 60 09:05:09 -180.142310 5.693927 BFGS: 61 09:05:09 -180.365877 5.858132 BFGS: 62 09:05:09 -180.589431 6.024701 BFGS: 63 09:05:10 -180.813360 6.180798 BFGS: 64 09:05:10 -181.037121 6.352594 BFGS: 65 09:05:10 -181.261044 6.525036 BFGS: 66 09:05:10 -181.485034 6.698945 BFGS: 67 09:05:11 -181.709116 6.874525 BFGS: 68 09:05:11 -181.933313 7.051861 BFGS: 69 09:05:11 -182.157654 7.231017 BFGS: 70 09:05:11 -182.382169 7.412049 BFGS: 71 09:05:11 -182.606968 7.601078 BFGS: 72 09:05:12 -182.832171 7.785622 BFGS: 73 09:05:12 -183.057607 7.972131 BFGS: 74 09:05:12 -183.283318 8.160803 BFGS: 75 09:05:12 -183.509344 8.351679 BFGS: 76 09:05:13 -183.735723 8.544789 BFGS: 77 09:05:13 -183.962494 8.740168 BFGS: 78 09:05:13 -184.189698 8.937851 BFGS: 79 09:05:13 -184.417371 9.137879 BFGS: 80 09:05:14 -184.645553 9.340296 BFGS: 81 09:05:14 -184.874283 9.545146 BFGS: 82 09:05:14 -185.103599 9.752479 BFGS: 83 09:05:14 -185.333542 9.962347 BFGS: 84 09:05:15 -185.564149 10.174804 BFGS: 85 09:05:15 -185.795462 10.389908 BFGS: 86 09:05:15 -186.027550 10.606894 BFGS: 87 09:05:15 -186.261491 10.826785 BFGS: 88 09:05:16 -186.497126 11.048588 BFGS: 89 09:05:16 -186.733759 11.273664 BFGS: 90 09:05:16 -186.971449 11.501987 BFGS: 91 09:05:16 -187.210425 11.729855 BFGS: 92 09:05:17 -187.450768 11.964175 BFGS: 93 09:05:17 -187.692288 12.200838 BFGS: 94 09:05:17 -187.934978 12.442349 BFGS: 95 09:05:17 -188.178857 12.687468 BFGS: 96 09:05:17 -188.423992 12.936237 BFGS: 97 09:05:17 -188.670446 13.188736 BFGS: 98 09:05:17 -188.918404 13.445058 BFGS: 99 09:05:18 -189.167935 13.705034 BFGS: 100 09:05:18 -189.418986 13.969129 BFGS: 101 09:05:18 -189.671636 14.237449 BFGS: 102 09:05:18 -189.925966 14.510115 BFGS: 103 09:05:18 -190.182063 14.787263 BFGS: 104 09:05:18 -190.440017 15.069039 BFGS: 105 09:05:19 -190.699924 15.355606 BFGS: 106 09:05:19 -190.962696 15.641903 BFGS: 107 09:05:19 -191.229096 15.937488 BFGS: 108 09:05:19 -191.498313 16.236314 BFGS: 109 09:05:19 -191.770040 16.542100 BFGS: 110 09:05:19 -192.044440 16.844528 BFGS: 111 09:05:19 -192.321497 17.164682 BFGS: 112 09:05:20 -192.602136 17.488575 BFGS: 113 09:05:20 -192.886395 17.819983 BFGS: 114 09:05:20 -193.173863 18.158393 BFGS: 115 09:05:20 -193.464715 18.504067 BFGS: 116 09:05:20 -193.759147 18.857235 BFGS: 117 09:05:20 -194.057349 19.218190 BFGS: 118 09:05:21 -194.359794 19.585155 BFGS: 119 09:05:21 -194.667257 19.951141 BFGS: 120 09:05:21 -194.979638 20.337409 BFGS: 121 09:05:21 -195.296661 20.732714 BFGS: 122 09:05:21 -195.621183 21.134138 BFGS: 123 09:05:22 -195.950684 21.546522 BFGS: 124 09:05:22 -196.285299 21.969859 BFGS: 125 09:05:22 -196.625435 22.402135 BFGS: 126 09:05:22 -196.973044 22.842469 BFGS: 127 09:05:22 -197.326869 23.291364 BFGS: 128 09:05:23 -197.686207 23.753926 BFGS: 129 09:05:23 -198.050998 24.231459 BFGS: 130 09:05:23 -198.420308 24.721399 BFGS: 131 09:05:23 -198.794362 25.223617 BFGS: 132 09:05:23 -199.172591 25.736438 BFGS: 133 09:05:24 -199.553157 26.261906 BFGS: 134 09:05:24 -199.934214 26.797730 BFGS: 135 09:05:24 -200.313807 27.345058 BFGS: 136 09:05:24 -200.689247 27.900914 BFGS: 137 09:05:24 -201.058710 28.460619 BFGS: 138 09:05:25 -201.419916 29.017285 BFGS: 139 09:05:25 -201.770645 29.565531 BFGS: 140 09:05:25 -202.108300 30.096208 BFGS: 141 09:05:25 -202.430544 30.602006 BFGS: 142 09:05:26 -202.734909 31.067763 BFGS: 143 09:05:26 -203.020115 31.487390 BFGS: 144 09:05:26 -203.284632 31.840396 BFGS: 145 09:05:26 -203.525579 32.117123 BFGS: 146 09:05:26 -203.742170 32.276897 BFGS: 147 09:05:26 -203.933815 32.319468 BFGS: 148 09:05:26 -204.098002 32.166184 BFGS: 149 09:05:27 -204.229594 31.867059 BFGS: 150 09:05:27 -204.318869 31.153940 BFGS: 151 09:05:27 -204.361580 30.787668 BFGS: 152 09:05:27 -204.376267 30.355625 BFGS: 153 09:05:28 -204.379690 30.246353 BFGS: 154 09:05:28 -204.385151 30.022931 BFGS: 155 09:05:28 -204.389439 29.920103 BFGS: 156 09:05:28 -204.409839 29.603488 BFGS: 157 09:05:29 -204.453795 29.173303 BFGS: 158 09:05:29 -204.575482 28.399305 BFGS: 159 09:05:29 -204.875606 27.137628 BFGS: 160 09:05:29 -205.383432 25.787872 BFGS: 161 09:05:29 -206.099056 24.503653 BFGS: 162 09:05:30 -207.013964 23.293425 BFGS: 163 09:05:30 -208.104538 22.159291 BFGS: 164 09:05:30 -209.340037 21.102361 BFGS: 165 09:05:31 -210.699613 20.117962 BFGS: 166 09:05:31 -212.166010 19.200276 BFGS: 167 09:05:31 -213.726461 18.343141 BFGS: 168 09:05:31 -215.374927 17.540479 BFGS: 169 09:05:31 -217.103585 16.782201 BFGS: 170 09:05:32 -218.901885 16.136060 BFGS: 171 09:05:32 -220.768549 15.913744 BFGS: 172 09:05:32 -222.701654 15.653203 BFGS: 173 09:05:32 -224.696576 15.339168 BFGS: 174 09:05:32 -226.745996 14.962492 BFGS: 175 09:05:32 -228.850995 14.480937 BFGS: 176 09:05:33 -230.960768 13.899355 BFGS: 177 09:05:33 -233.064948 13.200256 BFGS: 178 09:05:33 -235.130464 12.386268 BFGS: 179 09:05:33 -237.121290 11.471635 BFGS: 180 09:05:33 -238.998603 10.490564 BFGS: 181 09:05:33 -240.733645 9.483096 BFGS: 182 09:05:34 -242.307738 8.599593 BFGS: 183 09:05:34 -243.714987 7.994434 BFGS: 184 09:05:34 -244.954999 7.398932 BFGS: 185 09:05:35 -246.042352 6.818002 BFGS: 186 09:05:35 -246.985798 6.255903 BFGS: 187 09:05:35 -247.802575 5.712600 BFGS: 188 09:05:35 -248.507623 5.197526 BFGS: 189 09:05:36 -249.112275 4.694576 BFGS: 190 09:05:36 -249.629861 4.205264 BFGS: 191 09:05:36 -250.069816 3.732625 BFGS: 192 09:05:37 -250.443161 3.275287 BFGS: 193 09:05:37 -250.751827 2.833838 BFGS: 194 09:05:37 -251.003705 2.407277 BFGS: 195 09:05:37 -251.204475 1.994961 BFGS: 196 09:05:38 -251.359135 1.596280 BFGS: 197 09:05:38 -251.472354 1.220661 BFGS: 198 09:05:38 -251.548587 0.848499 BFGS: 199 09:05:38 -251.591934 0.486714 BFGS: 200 09:05:39 -251.606855 0.194941 BFGS: 201 09:05:39 -251.607864 0.173695 BFGS: 202 09:05:39 -251.609948 0.063397 BFGS: 203 09:05:39 -251.610248 0.016556 BFGS: 204 09:05:40 -251.610284 0.004393 BFGS: 205 09:05:40 -251.610286 0.002369 BFGS: 206 09:05:40 -251.610287 0.000754 BFGS: 207 09:05:40 -251.610287 0.000244 BFGS: 208 09:05:40 -251.610287 0.000027 BFGS: 209 09:05:40 -251.610287 0.000001 BFGS: 210 09:05:41 -251.610287 0.000000 BFGS: 211 09:05:41 -251.610287 0.000000 Minimization converged after 211 steps. Maximum force component: 2.9486993898572455e-10 eV/Angstrom Maximum stress component: 9.579811846478223e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 5.52374580e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 6.42656231e-33 7.50000000e-01] [9.59987342e-33 2.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 3.38240122e-34 3.75000000e-01] [2.50000000e-01 0.00000000e+00 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [2.78272379e-32 7.50000000e-01 6.25000000e-01] [3.22968363e-32 8.55651923e-01 8.13941890e-01] [5.00000000e-01 6.44348077e-01 3.13941890e-01] [1.44348077e-01 5.00000000e-01 6.39418899e-02] [3.55651923e-01 1.55590456e-32 5.63941890e-01] [5.00000000e-01 8.55651923e-01 9.36058110e-01] [1.74717541e-32 6.44348077e-01 4.36058110e-01] [3.55651923e-01 5.00000000e-01 6.86058110e-01] [1.44348077e-01 0.00000000e+00 1.86058110e-01] [8.55651923e-01 0.00000000e+00 1.86058110e-01] [6.44348077e-01 5.00000000e-01 6.86058110e-01] [6.44348077e-01 0.00000000e+00 5.63941890e-01] [8.55651923e-01 5.00000000e-01 6.39418899e-02] [5.00000000e-01 3.55651923e-01 3.13941890e-01] [3.46226242e-32 1.44348077e-01 8.13941890e-01] [3.92436070e-34 3.55651923e-01 4.36058110e-01] [5.00000000e-01 1.44348077e-01 9.36058110e-01]] cellpar = Cell([[4.555177984143708, 1.570357636962226e-35, -1.3847360445114255e-36], [1.6848786962436083e-35, 4.555177984143688, -1.3739967084430126e-17], [-1.461871392200176e-51, -1.837989269079602e-17, 10.113692001759736]]) forces = [[ 2.24587614e-31 -4.49175229e-31 -7.97829623e-30] [-6.31652665e-31 1.57211330e-30 -7.97829623e-30] [-1.60018675e-30 2.24587614e-31 -6.48236568e-30] [-7.86056650e-31 1.44991788e-47 -7.97829623e-30] [-1.79670091e-30 -1.81239735e-48 9.97287028e-31] [ 2.13358234e-30 -1.81239735e-48 9.97287028e-31] [ 1.99370240e-65 5.39010274e-30 -1.62583843e-47] [-3.59340183e-30 -5.39010274e-30 -3.98914811e-30] [ 3.59340183e-30 1.79670091e-30 -5.41946144e-48] [-7.18680366e-30 1.79670091e-30 3.98914811e-30] [-1.01064426e-30 -7.24958939e-48 3.98914811e-30] [ 1.34752569e-30 4.64547655e-66 -4.09636549e-67] [-1.09067106e-45 -2.94869939e-10 2.53974920e-10] [ 1.09067106e-45 2.94869939e-10 2.53974920e-10] [ 2.94869939e-10 -4.61555660e-28 2.53974920e-10] [-2.94869939e-10 -4.61106484e-28 2.53974920e-10] [-1.09067106e-45 -2.94869939e-10 -2.53974920e-10] [ 1.09067106e-45 2.94869939e-10 -2.53974920e-10] [-2.94869939e-10 4.61780247e-28 -2.53974920e-10] [ 2.94869939e-10 4.61780247e-28 -2.53974920e-10] [-2.94869939e-10 4.61555660e-28 -2.53974920e-10] [ 2.94869939e-10 4.61555660e-28 -2.53974920e-10] [ 2.94869939e-10 -4.61555660e-28 2.53974920e-10] [-2.94869939e-10 -4.61555660e-28 2.53974920e-10] [-1.09067106e-45 -2.94869939e-10 2.53974920e-10] [ 1.09067106e-45 2.94869939e-10 2.53974920e-10] [-1.09067106e-45 -2.94869939e-10 -2.53974920e-10] [ 1.09067106e-45 2.94869939e-10 -2.53974920e-10]] stress = [ 5.25853350e-11 5.25853350e-11 9.57981185e-11 2.31586733e-27 -2.14040212e-33 -3.62467414e-50] energy per atom = -8.98608167235157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0