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 16:06:51 -149.969534 6.4456 BFGS: 1 16:06:51 -152.889832 6.2760 BFGS: 2 16:06:51 -154.676307 6.2460 BFGS: 3 16:06:51 -156.207326 6.2349 BFGS: 4 16:06:51 -157.592917 6.2097 BFGS: 5 16:06:51 -158.857843 6.1541 BFGS: 6 16:06:51 -160.012247 6.0648 BFGS: 7 16:06:51 -161.062892 5.9343 BFGS: 8 16:06:51 -162.017958 5.7638 BFGS: 9 16:06:51 -162.887303 5.5585 BFGS: 10 16:06:51 -163.681520 5.3229 BFGS: 11 16:06:52 -164.411827 5.0619 BFGS: 12 16:06:52 -165.088751 4.7802 BFGS: 13 16:06:53 -165.722413 4.4822 BFGS: 14 16:06:54 -166.321852 4.2558 BFGS: 15 16:06:55 -166.894895 4.2902 BFGS: 16 16:06:56 -167.448232 4.3106 BFGS: 17 16:06:58 -167.986652 4.3165 BFGS: 18 16:06:58 -168.514681 4.3105 BFGS: 19 16:07:00 -169.014087 4.2901 BFGS: 20 16:07:01 -169.486717 4.2581 BFGS: 21 16:07:03 -169.935906 4.2155 BFGS: 22 16:07:05 -170.364141 4.1632 BFGS: 23 16:07:07 -170.773365 4.1050 BFGS: 24 16:07:08 -171.165131 4.0359 BFGS: 25 16:07:09 -171.541074 3.9716 BFGS: 26 16:07:10 -171.902193 3.8952 BFGS: 27 16:07:11 -172.249039 3.8070 BFGS: 28 16:07:11 -172.582018 3.7137 BFGS: 29 16:07:13 -172.901771 3.6161 BFGS: 30 16:07:14 -173.208913 3.5149 BFGS: 31 16:07:15 -173.504059 3.4109 BFGS: 32 16:07:15 -173.787856 3.3048 BFGS: 33 16:07:16 -174.061000 3.1975 BFGS: 34 16:07:17 -174.324309 3.0908 BFGS: 35 16:07:17 -174.578549 2.9832 BFGS: 36 16:07:18 -174.824591 2.8765 BFGS: 37 16:07:19 -175.064148 2.7873 BFGS: 38 16:07:19 -175.297498 2.6862 BFGS: 39 16:07:19 -175.526092 2.5915 BFGS: 40 16:07:20 -175.750699 2.5005 BFGS: 41 16:07:21 -175.971948 2.6660 BFGS: 42 16:07:22 -176.190707 2.8324 BFGS: 43 16:07:23 -176.407724 2.9962 BFGS: 44 16:07:25 -176.623675 3.1578 BFGS: 45 16:07:25 -176.839154 3.3178 BFGS: 46 16:07:26 -177.054668 3.4764 BFGS: 47 16:07:26 -177.270680 3.6343 BFGS: 48 16:07:27 -177.487449 3.7915 BFGS: 49 16:07:28 -177.705196 3.9483 BFGS: 50 16:07:29 -177.924037 4.1046 BFGS: 51 16:07:29 -178.143946 4.2616 BFGS: 52 16:07:29 -178.366188 4.4189 BFGS: 53 16:07:30 -178.588368 4.5768 BFGS: 54 16:07:30 -178.810463 4.7351 BFGS: 55 16:07:31 -179.032585 4.8941 BFGS: 56 16:07:31 -179.254738 5.0536 BFGS: 57 16:07:32 -179.476748 5.2141 BFGS: 58 16:07:33 -179.698615 5.3757 BFGS: 59 16:07:33 -179.920346 5.5384 BFGS: 60 16:07:33 -180.142310 5.6939 BFGS: 61 16:07:34 -180.365877 5.8581 BFGS: 62 16:07:35 -180.589431 6.0247 BFGS: 63 16:07:35 -180.813360 6.1808 BFGS: 64 16:07:35 -181.037121 6.3526 BFGS: 65 16:07:36 -181.261044 6.5250 BFGS: 66 16:07:36 -181.485034 6.6989 BFGS: 67 16:07:37 -181.709116 6.8745 BFGS: 68 16:07:37 -181.933313 7.0519 BFGS: 69 16:07:38 -182.157654 7.2310 BFGS: 70 16:07:38 -182.382169 7.4120 BFGS: 71 16:07:39 -182.606968 7.6011 BFGS: 72 16:07:40 -182.832171 7.7856 BFGS: 73 16:07:40 -183.057607 7.9721 BFGS: 74 16:07:41 -183.283318 8.1608 BFGS: 75 16:07:42 -183.509344 8.3517 BFGS: 76 16:07:43 -183.735723 8.5448 BFGS: 77 16:07:43 -183.962494 8.7402 BFGS: 78 16:07:44 -184.189698 8.9379 BFGS: 79 16:07:44 -184.417371 9.1379 BFGS: 80 16:07:44 -184.645553 9.3403 BFGS: 81 16:07:45 -184.874283 9.5451 BFGS: 82 16:07:45 -185.103599 9.7525 BFGS: 83 16:07:46 -185.333542 9.9623 BFGS: 84 16:07:46 -185.564149 10.1748 BFGS: 85 16:07:47 -185.795462 10.3899 BFGS: 86 16:07:47 -186.027550 10.6069 BFGS: 87 16:07:48 -186.261491 10.8268 BFGS: 88 16:07:48 -186.497126 11.0486 BFGS: 89 16:07:49 -186.733759 11.2737 BFGS: 90 16:07:49 -186.971449 11.5020 BFGS: 91 16:07:50 -187.210425 11.7299 BFGS: 92 16:07:51 -187.450768 11.9642 BFGS: 93 16:07:51 -187.692288 12.2008 BFGS: 94 16:07:52 -187.934978 12.4423 BFGS: 95 16:07:52 -188.178857 12.6875 BFGS: 96 16:07:52 -188.423992 12.9362 BFGS: 97 16:07:52 -188.670446 13.1887 BFGS: 98 16:07:52 -188.918404 13.4451 BFGS: 99 16:07:53 -189.167935 13.7050 BFGS: 100 16:07:53 -189.418986 13.9691 BFGS: 101 16:07:53 -189.671636 14.2374 BFGS: 102 16:07:53 -189.925966 14.5101 BFGS: 103 16:07:53 -190.182063 14.7873 BFGS: 104 16:07:53 -190.440017 15.0690 BFGS: 105 16:07:53 -190.699924 15.3556 BFGS: 106 16:07:53 -190.962696 15.6419 BFGS: 107 16:07:53 -191.229096 15.9375 BFGS: 108 16:07:53 -191.498313 16.2363 BFGS: 109 16:07:53 -191.770040 16.5421 BFGS: 110 16:07:54 -192.044440 16.8445 BFGS: 111 16:07:54 -192.321497 17.1647 BFGS: 112 16:07:54 -192.602136 17.4886 BFGS: 113 16:07:54 -192.886395 17.8200 BFGS: 114 16:07:54 -193.173863 18.1584 BFGS: 115 16:07:54 -193.464716 18.5041 BFGS: 116 16:07:54 -193.759147 18.8572 BFGS: 117 16:07:55 -194.057349 19.2182 BFGS: 118 16:07:55 -194.359794 19.5852 BFGS: 119 16:07:55 -194.667257 19.9511 BFGS: 120 16:07:55 -194.979638 20.3374 BFGS: 121 16:07:56 -195.296661 20.7327 BFGS: 122 16:07:56 -195.621183 21.1341 BFGS: 123 16:07:57 -195.950684 21.5465 BFGS: 124 16:07:57 -196.285299 21.9699 BFGS: 125 16:07:57 -196.625435 22.4021 BFGS: 126 16:07:58 -196.973044 22.8425 BFGS: 127 16:07:58 -197.326869 23.2914 BFGS: 128 16:07:59 -197.686207 23.7539 BFGS: 129 16:07:59 -198.050998 24.2315 BFGS: 130 16:07:59 -198.420308 24.7214 BFGS: 131 16:07:59 -198.794362 25.2236 BFGS: 132 16:08:00 -199.172591 25.7364 BFGS: 133 16:08:00 -199.553157 26.2619 BFGS: 134 16:08:01 -199.934214 26.7977 BFGS: 135 16:08:01 -200.313807 27.3451 BFGS: 136 16:08:02 -200.689247 27.9009 BFGS: 137 16:08:02 -201.058710 28.4606 BFGS: 138 16:08:02 -201.419916 29.0173 BFGS: 139 16:08:03 -201.770645 29.5655 BFGS: 140 16:08:03 -202.108300 30.0962 BFGS: 141 16:08:03 -202.430544 30.6020 BFGS: 142 16:08:03 -202.734909 31.0678 BFGS: 143 16:08:03 -203.020115 31.4874 BFGS: 144 16:08:04 -203.284632 31.8404 BFGS: 145 16:08:05 -203.525579 32.1171 BFGS: 146 16:08:05 -203.742170 32.2769 BFGS: 147 16:08:06 -203.933815 32.3195 BFGS: 148 16:08:07 -204.098002 32.1662 BFGS: 149 16:08:07 -204.229594 31.8671 BFGS: 150 16:08:08 -204.318869 31.1539 BFGS: 151 16:08:08 -204.361580 30.7877 BFGS: 152 16:08:09 -204.376267 30.3556 BFGS: 153 16:08:09 -204.379690 30.2464 BFGS: 154 16:08:10 -204.385151 30.0229 BFGS: 155 16:08:10 -204.389439 29.9201 BFGS: 156 16:08:11 -204.409839 29.6035 BFGS: 157 16:08:11 -204.453795 29.1733 BFGS: 158 16:08:12 -204.575482 28.3993 BFGS: 159 16:08:12 -204.875606 27.1376 BFGS: 160 16:08:12 -205.383432 25.7879 BFGS: 161 16:08:13 -206.099056 24.5037 BFGS: 162 16:08:13 -207.013964 23.2934 BFGS: 163 16:08:14 -208.104538 22.1593 BFGS: 164 16:08:14 -209.340037 21.1024 BFGS: 165 16:08:15 -210.699613 20.1180 BFGS: 166 16:08:15 -212.166010 19.2003 BFGS: 167 16:08:16 -213.726461 18.3431 BFGS: 168 16:08:16 -215.374927 17.5405 BFGS: 169 16:08:17 -217.103585 16.7822 BFGS: 170 16:08:17 -218.901885 16.1361 BFGS: 171 16:08:18 -220.768549 15.9137 BFGS: 172 16:08:18 -222.701654 15.6532 BFGS: 173 16:08:19 -224.696576 15.3392 BFGS: 174 16:08:19 -226.745996 14.9625 BFGS: 175 16:08:20 -228.850995 14.4809 BFGS: 176 16:08:20 -230.960768 13.8994 BFGS: 177 16:08:21 -233.064948 13.2003 BFGS: 178 16:08:21 -235.130464 12.3863 BFGS: 179 16:08:22 -237.121290 11.4716 BFGS: 180 16:08:22 -238.998603 10.4906 BFGS: 181 16:08:23 -240.733645 9.4831 BFGS: 182 16:08:23 -242.307738 8.5996 BFGS: 183 16:08:24 -243.714987 7.9944 BFGS: 184 16:08:25 -244.954999 7.3989 BFGS: 185 16:08:26 -246.042352 6.8180 BFGS: 186 16:08:26 -246.985798 6.2559 BFGS: 187 16:08:26 -247.802575 5.7126 BFGS: 188 16:08:27 -248.507623 5.1975 BFGS: 189 16:08:27 -249.112275 4.6946 BFGS: 190 16:08:27 -249.629861 4.2053 BFGS: 191 16:08:28 -250.069816 3.7326 BFGS: 192 16:08:28 -250.443161 3.2753 BFGS: 193 16:08:28 -250.751827 2.8338 BFGS: 194 16:08:28 -251.003705 2.4073 BFGS: 195 16:08:29 -251.204475 1.9950 BFGS: 196 16:08:29 -251.359135 1.5963 BFGS: 197 16:08:29 -251.472354 1.2207 BFGS: 198 16:08:29 -251.548587 0.8485 BFGS: 199 16:08:30 -251.591934 0.4867 BFGS: 200 16:08:30 -251.606855 0.1949 BFGS: 201 16:08:30 -251.607864 0.1737 BFGS: 202 16:08:31 -251.609948 0.0634 BFGS: 203 16:08:31 -251.610248 0.0166 BFGS: 204 16:08:31 -251.610284 0.0044 BFGS: 205 16:08:32 -251.610286 0.0024 BFGS: 206 16:08:32 -251.610287 0.0008 BFGS: 207 16:08:32 -251.610287 0.0002 BFGS: 208 16:08:33 -251.610287 0.0000 BFGS: 209 16:08:33 -251.610287 0.0000 BFGS: 210 16:08:33 -251.610287 0.0000 BFGS: 211 16:08:33 -251.610287 0.0000 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