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 13:11:32 -149.969534 6.445639 BFGS: 1 13:11:33 -152.889832 6.276042 BFGS: 2 13:11:34 -154.676307 6.246015 BFGS: 3 13:11:36 -156.207326 6.234944 BFGS: 4 13:11:37 -157.592917 6.209656 BFGS: 5 13:11:38 -158.857843 6.154079 BFGS: 6 13:11:39 -160.012247 6.064812 BFGS: 7 13:11:40 -161.062892 5.934265 BFGS: 8 13:11:41 -162.017958 5.763778 BFGS: 9 13:11:42 -162.887303 5.558480 BFGS: 10 13:11:43 -163.681520 5.322915 BFGS: 11 13:11:44 -164.411827 5.061854 BFGS: 12 13:11:45 -165.088751 4.780206 BFGS: 13 13:11:47 -165.722413 4.482249 BFGS: 14 13:11:48 -166.321852 4.255783 BFGS: 15 13:11:49 -166.894895 4.290246 BFGS: 16 13:11:50 -167.448232 4.310638 BFGS: 17 13:11:51 -167.986652 4.316460 BFGS: 18 13:11:52 -168.514681 4.310519 BFGS: 19 13:11:53 -169.014087 4.290113 BFGS: 20 13:11:54 -169.486717 4.258121 BFGS: 21 13:11:56 -169.935906 4.215521 BFGS: 22 13:11:57 -170.364141 4.163217 BFGS: 23 13:11:58 -170.773365 4.104966 BFGS: 24 13:11:59 -171.165131 4.035950 BFGS: 25 13:12:00 -171.541074 3.971602 BFGS: 26 13:12:02 -171.902193 3.895198 BFGS: 27 13:12:03 -172.249039 3.806987 BFGS: 28 13:12:04 -172.582018 3.713709 BFGS: 29 13:12:05 -172.901771 3.616101 BFGS: 30 13:12:07 -173.208913 3.514912 BFGS: 31 13:12:08 -173.504059 3.410902 BFGS: 32 13:12:09 -173.787856 3.304842 BFGS: 33 13:12:10 -174.061000 3.197506 BFGS: 34 13:12:12 -174.324309 3.090770 BFGS: 35 13:12:13 -174.578549 2.983180 BFGS: 36 13:12:15 -174.824591 2.876513 BFGS: 37 13:12:16 -175.064148 2.787343 BFGS: 38 13:12:17 -175.297498 2.686246 BFGS: 39 13:12:19 -175.526092 2.591528 BFGS: 40 13:12:20 -175.750699 2.500542 BFGS: 41 13:12:22 -175.971948 2.665978 BFGS: 42 13:12:23 -176.190707 2.832382 BFGS: 43 13:12:25 -176.407724 2.996157 BFGS: 44 13:12:26 -176.623675 3.157808 BFGS: 45 13:12:27 -176.839154 3.317775 BFGS: 46 13:12:29 -177.054668 3.476448 BFGS: 47 13:12:30 -177.270680 3.634297 BFGS: 48 13:12:32 -177.487449 3.791483 BFGS: 49 13:12:34 -177.705196 3.948285 BFGS: 50 13:12:35 -177.924037 4.104620 BFGS: 51 13:12:36 -178.143946 4.261598 BFGS: 52 13:12:37 -178.366188 4.418907 BFGS: 53 13:12:39 -178.588368 4.576757 BFGS: 54 13:12:40 -178.810463 4.735128 BFGS: 55 13:12:42 -179.032585 4.894071 BFGS: 56 13:12:43 -179.254738 5.053589 BFGS: 57 13:12:44 -179.476748 5.214077 BFGS: 58 13:12:45 -179.698615 5.375650 BFGS: 59 13:12:46 -179.920346 5.538418 BFGS: 60 13:12:48 -180.142310 5.693927 BFGS: 61 13:12:49 -180.365877 5.858132 BFGS: 62 13:12:50 -180.589431 6.024701 BFGS: 63 13:12:52 -180.813360 6.180798 BFGS: 64 13:12:53 -181.037121 6.352594 BFGS: 65 13:12:54 -181.261044 6.525036 BFGS: 66 13:12:56 -181.485034 6.698945 BFGS: 67 13:12:57 -181.709116 6.874525 BFGS: 68 13:12:58 -181.933313 7.051861 BFGS: 69 13:13:00 -182.157654 7.231017 BFGS: 70 13:13:01 -182.382169 7.412049 BFGS: 71 13:13:02 -182.606968 7.601078 BFGS: 72 13:13:04 -182.832171 7.785622 BFGS: 73 13:13:05 -183.057607 7.972131 BFGS: 74 13:13:07 -183.283318 8.160803 BFGS: 75 13:13:08 -183.509344 8.351679 BFGS: 76 13:13:10 -183.735723 8.544789 BFGS: 77 13:13:11 -183.962494 8.740168 BFGS: 78 13:13:13 -184.189698 8.937851 BFGS: 79 13:13:14 -184.417371 9.137879 BFGS: 80 13:13:16 -184.645553 9.340296 BFGS: 81 13:13:17 -184.874283 9.545146 BFGS: 82 13:13:18 -185.103599 9.752479 BFGS: 83 13:13:20 -185.333542 9.962347 BFGS: 84 13:13:21 -185.564149 10.174804 BFGS: 85 13:13:23 -185.795462 10.389908 BFGS: 86 13:13:24 -186.027550 10.606894 BFGS: 87 13:13:26 -186.261491 10.826785 BFGS: 88 13:13:27 -186.497126 11.048588 BFGS: 89 13:13:29 -186.733759 11.273664 BFGS: 90 13:13:31 -186.971449 11.501987 BFGS: 91 13:13:32 -187.210425 11.729855 BFGS: 92 13:13:34 -187.450768 11.964175 BFGS: 93 13:13:35 -187.692288 12.200838 BFGS: 94 13:13:37 -187.934978 12.442349 BFGS: 95 13:13:38 -188.178857 12.687468 BFGS: 96 13:13:40 -188.423992 12.936237 BFGS: 97 13:13:41 -188.670446 13.188736 BFGS: 98 13:13:43 -188.918404 13.445058 BFGS: 99 13:13:45 -189.167935 13.705034 BFGS: 100 13:13:46 -189.418986 13.969129 BFGS: 101 13:13:48 -189.671636 14.237449 BFGS: 102 13:13:49 -189.925966 14.510115 BFGS: 103 13:13:50 -190.182063 14.787263 BFGS: 104 13:13:52 -190.440017 15.069039 BFGS: 105 13:13:54 -190.699924 15.355606 BFGS: 106 13:13:56 -190.962696 15.641903 BFGS: 107 13:13:57 -191.229096 15.937488 BFGS: 108 13:13:58 -191.498313 16.236314 BFGS: 109 13:14:00 -191.770040 16.542100 BFGS: 110 13:14:01 -192.044440 16.844528 BFGS: 111 13:14:03 -192.321497 17.164682 BFGS: 112 13:14:05 -192.602136 17.488575 BFGS: 113 13:14:07 -192.886395 17.819983 BFGS: 114 13:14:08 -193.173863 18.158393 BFGS: 115 13:14:10 -193.464716 18.504067 BFGS: 116 13:14:11 -193.759147 18.857235 BFGS: 117 13:14:13 -194.057349 19.218190 BFGS: 118 13:14:14 -194.359794 19.585155 BFGS: 119 13:14:16 -194.667257 19.951141 BFGS: 120 13:14:18 -194.979638 20.337409 BFGS: 121 13:14:19 -195.296661 20.732714 BFGS: 122 13:14:21 -195.621183 21.134138 BFGS: 123 13:14:22 -195.950684 21.546522 BFGS: 124 13:14:23 -196.285299 21.969859 BFGS: 125 13:14:25 -196.625435 22.402135 BFGS: 126 13:14:26 -196.973044 22.842469 BFGS: 127 13:14:28 -197.326869 23.291364 BFGS: 128 13:14:30 -197.686207 23.753926 BFGS: 129 13:14:32 -198.050998 24.231459 BFGS: 130 13:14:33 -198.420308 24.721399 BFGS: 131 13:14:35 -198.794362 25.223617 BFGS: 132 13:14:36 -199.172591 25.736438 BFGS: 133 13:14:38 -199.553157 26.261906 BFGS: 134 13:14:39 -199.934214 26.797730 BFGS: 135 13:14:41 -200.313807 27.345058 BFGS: 136 13:14:43 -200.689247 27.900914 BFGS: 137 13:14:45 -201.058710 28.460619 BFGS: 138 13:14:47 -201.419916 29.017285 BFGS: 139 13:14:49 -201.770645 29.565531 BFGS: 140 13:14:51 -202.108300 30.096208 BFGS: 141 13:14:53 -202.430544 30.602006 BFGS: 142 13:14:54 -202.734909 31.067763 BFGS: 143 13:14:56 -203.020115 31.487390 BFGS: 144 13:14:58 -203.284632 31.840396 BFGS: 145 13:15:00 -203.525579 32.117123 BFGS: 146 13:15:02 -203.742170 32.276897 BFGS: 147 13:15:04 -203.933815 32.319468 BFGS: 148 13:15:05 -204.098002 32.166184 BFGS: 149 13:15:08 -204.229594 31.867059 BFGS: 150 13:15:10 -204.318869 31.153940 BFGS: 151 13:15:12 -204.361580 30.787668 BFGS: 152 13:15:14 -204.376267 30.355625 BFGS: 153 13:15:16 -204.379690 30.246353 BFGS: 154 13:15:18 -204.385151 30.022931 BFGS: 155 13:15:20 -204.389439 29.920103 BFGS: 156 13:15:22 -204.409839 29.603488 BFGS: 157 13:15:24 -204.453795 29.173303 BFGS: 158 13:15:26 -204.575482 28.399305 BFGS: 159 13:15:28 -204.875606 27.137628 BFGS: 160 13:15:29 -205.383432 25.787872 BFGS: 161 13:15:31 -206.099056 24.503653 BFGS: 162 13:15:32 -207.013964 23.293425 BFGS: 163 13:15:34 -208.104538 22.159291 BFGS: 164 13:15:36 -209.340037 21.102361 BFGS: 165 13:15:38 -210.699613 20.117962 BFGS: 166 13:15:40 -212.166010 19.200276 BFGS: 167 13:15:42 -213.726461 18.343141 BFGS: 168 13:15:43 -215.374927 17.540479 BFGS: 169 13:15:45 -217.103585 16.782201 BFGS: 170 13:15:47 -218.901885 16.136060 BFGS: 171 13:15:49 -220.768549 15.913744 BFGS: 172 13:15:50 -222.701654 15.653203 BFGS: 173 13:15:52 -224.696576 15.339168 BFGS: 174 13:15:54 -226.745996 14.962492 BFGS: 175 13:15:55 -228.850995 14.480937 BFGS: 176 13:15:57 -230.960768 13.899355 BFGS: 177 13:15:58 -233.064948 13.200256 BFGS: 178 13:16:00 -235.130464 12.386268 BFGS: 179 13:16:02 -237.121290 11.471635 BFGS: 180 13:16:03 -238.998603 10.490564 BFGS: 181 13:16:05 -240.733645 9.483096 BFGS: 182 13:16:06 -242.307738 8.599593 BFGS: 183 13:16:08 -243.714987 7.994434 BFGS: 184 13:16:09 -244.954999 7.398932 BFGS: 185 13:16:10 -246.042352 6.818002 BFGS: 186 13:16:11 -246.985798 6.255903 BFGS: 187 13:16:13 -247.802575 5.712600 BFGS: 188 13:16:14 -248.507623 5.197526 BFGS: 189 13:16:16 -249.112275 4.694576 BFGS: 190 13:16:17 -249.629861 4.205264 BFGS: 191 13:16:19 -250.069816 3.732625 BFGS: 192 13:16:20 -250.443161 3.275287 BFGS: 193 13:16:22 -250.751827 2.833838 BFGS: 194 13:16:24 -251.003705 2.407277 BFGS: 195 13:16:26 -251.204475 1.994961 BFGS: 196 13:16:28 -251.359135 1.596280 BFGS: 197 13:16:29 -251.472354 1.220661 BFGS: 198 13:16:31 -251.548587 0.848499 BFGS: 199 13:16:33 -251.591934 0.486714 BFGS: 200 13:16:35 -251.606855 0.194941 BFGS: 201 13:16:36 -251.607864 0.173695 BFGS: 202 13:16:38 -251.609948 0.063397 BFGS: 203 13:16:39 -251.610248 0.016556 BFGS: 204 13:16:41 -251.610284 0.004393 BFGS: 205 13:16:42 -251.610286 0.002369 BFGS: 206 13:16:44 -251.610287 0.000754 BFGS: 207 13:16:46 -251.610287 0.000244 BFGS: 208 13:16:48 -251.610287 0.000027 BFGS: 209 13:16:50 -251.610287 0.000001 BFGS: 210 13:16:51 -251.610287 0.000000 BFGS: 211 13:16:53 -251.610287 0.000000 Minimization converged after 211 steps. Maximum force component: 2.9484183597074633e-10 eV/Angstrom Maximum stress component: 9.579834527482595e-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 1.91751223e-32 9.85142158e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.41155002e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 6.22361824e-32 7.50000000e-01] [0.00000000e+00 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 0.00000000e+00 3.75000000e-01] [2.50000000e-01 3.38240122e-34 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [2.74050412e-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 2.90886505e-32 5.63941890e-01] [5.00000000e-01 8.55651923e-01 9.36058110e-01] [0.00000000e+00 6.44348077e-01 4.36058110e-01] [3.55651923e-01 5.00000000e-01 6.86058110e-01] [1.44348077e-01 1.53899255e-32 1.86058110e-01] [8.55651923e-01 2.97651307e-32 1.86058110e-01] [6.44348077e-01 5.00000000e-01 6.86058110e-01] [6.44348077e-01 7.44128268e-33 5.63941890e-01] [8.55651923e-01 5.00000000e-01 6.39418899e-02] [5.00000000e-01 3.55651923e-01 3.13941890e-01] [0.00000000e+00 1.44348077e-01 8.13941890e-01] [0.00000000e+00 3.55651923e-01 4.36058110e-01] [5.00000000e-01 1.44348077e-01 9.36058110e-01]] cellpar = Cell([[4.555177984143691, 3.0034615763936424e-37, -3.2757422359205965e-37], [-1.0888388942426726e-36, 4.555177984143706, 2.092072483177637e-17], [-1.4197105673501255e-36, 3.434206263109645e-17, 10.113692001759736]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.66807574e-67 1.12293807e-31 5.98372217e-30] [-1.12293807e-31 1.68440711e-31 -5.98372217e-30] [-1.12293807e-31 -6.77277765e-47 -1.99457406e-29] [ 4.04257706e-30 1.05556179e-29 -3.98914811e-30] [-8.98350457e-31 4.49175229e-30 -1.99457406e-29] [ 7.18680366e-30 -8.12733318e-47 -2.39348887e-29] [-2.48889367e-66 5.72698416e-30 7.97829623e-30] [ 3.81987955e-66 -4.26716467e-30 -1.99457406e-29] [ 1.25046003e-66 1.79670091e-30 -1.19674443e-29] [ 3.59340183e-30 9.88185503e-30 -3.98914811e-30] [-1.79670091e-30 -2.91963899e-30 1.19674443e-29] [ 3.48297250e-47 -2.94841836e-10 2.53942968e-10] [ 1.12293807e-31 2.94841836e-10 2.53942968e-10] [ 2.94841836e-10 8.62274958e-28 2.53942968e-10] [-2.94841836e-10 8.62359178e-28 2.53942968e-10] [ 2.24587614e-31 -2.94841836e-10 -2.53942968e-10] [-2.24587614e-31 2.94841836e-10 -2.53942968e-10] [-2.94841836e-10 -8.62408307e-28 -2.53942968e-10] [ 2.94841836e-10 -8.62104763e-28 -2.53942968e-10] [-2.94841836e-10 -8.62442521e-28 -2.53942968e-10] [ 2.94841836e-10 -8.62288995e-28 -2.53942968e-10] [ 2.94841836e-10 8.62193150e-28 2.53942968e-10] [-2.94841836e-10 8.62692551e-28 2.53942968e-10] [ 3.48297250e-47 -2.94841836e-10 2.53942968e-10] [-1.06124266e-46 2.94841836e-10 2.53942968e-10] [ 2.24587614e-31 -2.94841836e-10 -2.53942968e-10] [-4.49175229e-31 2.94841836e-10 -2.53942968e-10]] stress = [ 5.25865584e-11 5.25865584e-11 9.57983453e-11 -4.92841093e-26 -2.14040212e-33 1.15989572e-48] energy per atom = -8.986081672351562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0