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: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== 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 11:13:46 -446.685350 2.291884 BFGS: 1 11:13:47 -446.960974 2.276068 BFGS: 2 11:13:47 -447.367352 2.254290 BFGS: 3 11:13:47 -447.762650 2.234255 BFGS: 4 11:13:47 -448.149597 2.215541 BFGS: 5 11:13:47 -448.530690 2.197890 BFGS: 6 11:13:47 -448.907324 2.181086 BFGS: 7 11:13:47 -449.280755 2.165015 BFGS: 8 11:13:47 -449.650311 2.149535 BFGS: 9 11:13:47 -450.016089 2.134418 BFGS: 10 11:13:47 -450.379562 2.119708 BFGS: 11 11:13:48 -450.739487 2.105192 BFGS: 12 11:13:48 -451.096782 2.090875 BFGS: 13 11:13:48 -451.451584 2.076722 BFGS: 14 11:13:48 -451.803146 2.062548 BFGS: 15 11:13:48 -452.151919 2.048352 BFGS: 16 11:13:48 -452.497893 2.034071 BFGS: 17 11:13:48 -452.841310 1.964377 BFGS: 18 11:13:48 -453.180314 2.005386 BFGS: 19 11:13:48 -453.518300 1.935543 BFGS: 20 11:13:48 -453.851889 1.976182 BFGS: 21 11:13:48 -454.185122 1.961270 BFGS: 22 11:13:49 -454.514481 1.945757 BFGS: 23 11:13:49 -454.842693 1.929904 BFGS: 24 11:13:49 -455.166475 1.913351 BFGS: 25 11:13:49 -455.487943 1.896191 BFGS: 26 11:13:49 -455.805844 1.878352 BFGS: 27 11:13:49 -456.121018 1.859798 BFGS: 28 11:13:49 -456.433301 1.840472 BFGS: 29 11:13:49 -456.743692 1.820358 BFGS: 30 11:13:49 -457.050801 1.799398 BFGS: 31 11:13:49 -457.353803 1.777410 BFGS: 32 11:13:49 -457.654632 1.754646 BFGS: 33 11:13:49 -457.951684 1.730707 BFGS: 34 11:13:49 -458.246183 1.651408 BFGS: 35 11:13:49 -458.535329 1.679917 BFGS: 36 11:13:49 -458.822230 1.652889 BFGS: 37 11:13:49 -459.104990 1.624428 BFGS: 38 11:13:49 -459.384212 1.594683 BFGS: 39 11:13:49 -459.659627 1.509988 BFGS: 40 11:13:49 -459.928850 1.531604 BFGS: 41 11:13:49 -460.195990 1.497903 BFGS: 42 11:13:49 -460.458899 1.462748 BFGS: 43 11:13:49 -460.722393 1.426227 BFGS: 44 11:13:49 -460.978799 1.388371 BFGS: 45 11:13:49 -461.228780 1.348733 BFGS: 46 11:13:49 -461.474196 1.307554 BFGS: 47 11:13:49 -461.714973 1.264849 BFGS: 48 11:13:49 -461.951573 1.220797 BFGS: 49 11:13:49 -462.182408 1.175015 BFGS: 50 11:13:49 -462.408178 1.127705 BFGS: 51 11:13:49 -462.629130 1.078891 BFGS: 52 11:13:49 -462.845017 1.028611 BFGS: 53 11:13:49 -463.054782 0.976870 BFGS: 54 11:13:49 -463.259446 0.923848 BFGS: 55 11:13:49 -463.457635 0.869381 BFGS: 56 11:13:49 -463.649426 0.813635 BFGS: 57 11:13:49 -463.835150 0.756728 BFGS: 58 11:13:49 -464.014396 0.698779 BFGS: 59 11:13:50 -464.186856 0.590041 BFGS: 60 11:13:50 -464.347329 0.532028 BFGS: 61 11:13:50 -464.500695 0.473864 BFGS: 62 11:13:50 -464.645215 0.437149 BFGS: 63 11:13:50 -464.780964 0.452088 BFGS: 64 11:13:50 -464.907715 0.465252 BFGS: 65 11:13:50 -465.024684 0.476348 BFGS: 66 11:13:50 -465.131045 0.485086 BFGS: 67 11:13:50 -465.227052 0.491195 BFGS: 68 11:13:50 -465.311429 0.494477 BFGS: 69 11:13:50 -465.384257 0.494848 BFGS: 70 11:13:50 -465.446494 0.492149 BFGS: 71 11:13:50 -465.497210 0.486432 BFGS: 72 11:13:50 -465.537347 0.477588 BFGS: 73 11:13:50 -465.566251 0.465634 BFGS: 74 11:13:50 -465.583880 0.450527 BFGS: 75 11:13:50 -465.589903 0.432202 BFGS: 76 11:13:50 -465.583458 0.410581 BFGS: 77 11:13:50 -465.562539 0.385789 BFGS: 78 11:13:50 -465.530075 0.357133 BFGS: 79 11:13:50 -465.481482 0.324809 BFGS: 80 11:13:50 -465.419358 0.290298 BFGS: 81 11:13:50 -465.345016 0.254639 BFGS: 82 11:13:50 -465.259338 0.218043 BFGS: 83 11:13:50 -465.162306 0.180532 BFGS: 84 11:13:50 -465.053248 0.149709 BFGS: 85 11:13:50 -464.930756 0.121278 BFGS: 86 11:13:50 -464.792965 0.086422 BFGS: 87 11:13:50 -464.630550 0.041165 BFGS: 88 11:13:50 -464.609752 0.030839 BFGS: 89 11:13:50 -464.558235 0.017429 BFGS: 90 11:13:50 -464.558674 0.015800 BFGS: 91 11:13:50 -464.559518 0.012034 BFGS: 92 11:13:50 -464.555382 0.009363 BFGS: 93 11:13:50 -464.545394 0.004354 BFGS: 94 11:13:50 -464.538344 0.002905 BFGS: 95 11:13:50 -464.536262 0.001710 BFGS: 96 11:13:50 -464.535941 0.000899 BFGS: 97 11:13:50 -464.535931 0.000231 BFGS: 98 11:13:50 -464.535989 0.000035 BFGS: 99 11:13:50 -464.535974 0.000006 BFGS: 100 11:13:50 -464.536004 0.000002 BFGS: 101 11:13:50 -464.535986 0.000001 BFGS: 102 11:13:51 -464.535992 0.000000 BFGS: 103 11:13:51 -464.535970 0.000001 BFGS: 104 11:13:51 -464.535967 0.000001 BFGS: 105 11:13:51 -464.535996 0.000001 BFGS: 106 11:13:51 -464.535987 0.000001 BFGS: 107 11:13:51 -464.535988 0.000001 BFGS: 108 11:13:51 -464.535993 0.000000 BFGS: 109 11:13:51 -464.535988 0.000000 BFGS: 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0.000000 BFGS: 9916 11:31:34 -464.535989 0.000000 BFGS: 9917 11:31:34 -464.535988 0.000000 BFGS: 9918 11:31:34 -464.535988 0.000000 BFGS: 9919 11:31:35 -464.535988 0.000000 BFGS: 9920 11:31:35 -464.535988 0.000000 BFGS: 9921 11:31:35 -464.535988 0.000000 BFGS: 9922 11:31:35 -464.535988 0.000000 BFGS: 9923 11:31:35 -464.535989 0.000000 BFGS: 9924 11:31:35 -464.535988 0.000000 BFGS: 9925 11:31:35 -464.535988 0.000000 BFGS: 9926 11:31:35 -464.535988 0.000000 BFGS: 9927 11:31:36 -464.535988 0.000000 BFGS: 9928 11:31:36 -464.535988 0.000000 BFGS: 9929 11:31:36 -464.535988 0.000000 BFGS: 9930 11:31:36 -464.535989 0.000000 BFGS: 9931 11:31:36 -464.535988 0.000000 BFGS: 9932 11:31:36 -464.535988 0.000000 BFGS: 9933 11:31:36 -464.535988 0.000000 BFGS: 9934 11:31:36 -464.535988 0.000000 BFGS: 9935 11:31:36 -464.535989 0.000000 BFGS: 9936 11:31:37 -464.535988 0.000000 BFGS: 9937 11:31:37 -464.535989 0.000000 BFGS: 9938 11:31:37 -464.535988 0.000000 BFGS: 9939 11:31:37 -464.535988 0.000000 BFGS: 9940 11:31:37 -464.535988 0.000000 BFGS: 9941 11:31:37 -464.535988 0.000000 BFGS: 9942 11:31:37 -464.535989 0.000000 BFGS: 9943 11:31:37 -464.535988 0.000000 BFGS: 9944 11:31:37 -464.535989 0.000000 BFGS: 9945 11:31:37 -464.535988 0.000000 BFGS: 9946 11:31:38 -464.535988 0.000000 BFGS: 9947 11:31:38 -464.535988 0.000000 BFGS: 9948 11:31:38 -464.535988 0.000000 BFGS: 9949 11:31:38 -464.535989 0.000000 BFGS: 9950 11:31:38 -464.535988 0.000000 BFGS: 9951 11:31:38 -464.535988 0.000000 BFGS: 9952 11:31:38 -464.535988 0.000000 BFGS: 9953 11:31:38 -464.535988 0.000000 BFGS: 9954 11:31:38 -464.535988 0.000000 BFGS: 9955 11:31:38 -464.535988 0.000000 BFGS: 9956 11:31:39 -464.535989 0.000000 BFGS: 9957 11:31:39 -464.535988 0.000000 BFGS: 9958 11:31:39 -464.535988 0.000000 BFGS: 9959 11:31:39 -464.535988 0.000000 BFGS: 9960 11:31:39 -464.535988 0.000000 BFGS: 9961 11:31:39 -464.535988 0.000000 BFGS: 9962 11:31:39 -464.535988 0.000000 BFGS: 9963 11:31:39 -464.535989 0.000000 BFGS: 9964 11:31:39 -464.535988 0.000000 BFGS: 9965 11:31:39 -464.535988 0.000000 BFGS: 9966 11:31:39 -464.535988 0.000000 BFGS: 9967 11:31:39 -464.535988 0.000000 BFGS: 9968 11:31:39 -464.535989 0.000000 BFGS: 9969 11:31:39 -464.535988 0.000000 BFGS: 9970 11:31:39 -464.535989 0.000000 BFGS: 9971 11:31:39 -464.535988 0.000000 BFGS: 9972 11:31:39 -464.535988 0.000000 BFGS: 9973 11:31:40 -464.535988 0.000000 BFGS: 9974 11:31:40 -464.535988 0.000000 BFGS: 9975 11:31:40 -464.535989 0.000000 BFGS: 9976 11:31:40 -464.535988 0.000000 BFGS: 9977 11:31:40 -464.535989 0.000000 BFGS: 9978 11:31:40 -464.535988 0.000000 BFGS: 9979 11:31:40 -464.535988 0.000000 BFGS: 9980 11:31:40 -464.535988 0.000000 BFGS: 9981 11:31:40 -464.535988 0.000000 BFGS: 9982 11:31:41 -464.535989 0.000000 BFGS: 9983 11:31:41 -464.535988 0.000000 BFGS: 9984 11:31:41 -464.535988 0.000000 BFGS: 9985 11:31:41 -464.535988 0.000000 BFGS: 9986 11:31:41 -464.535988 0.000000 BFGS: 9987 11:31:41 -464.535988 0.000000 BFGS: 9988 11:31:41 -464.535988 0.000000 BFGS: 9989 11:31:41 -464.535989 0.000000 BFGS: 9990 11:31:41 -464.535988 0.000000 BFGS: 9991 11:31:41 -464.535988 0.000000 BFGS: 9992 11:31:41 -464.535988 0.000000 BFGS: 9993 11:31:42 -464.535988 0.000000 BFGS: 9994 11:31:42 -464.535988 0.000000 BFGS: 9995 11:31:42 -464.535988 0.000000 BFGS: 9996 11:31:42 -464.535989 0.000000 BFGS: 9997 11:31:42 -464.535988 0.000000 BFGS: 9998 11:31:42 -464.535988 0.000000 BFGS: 9999 11:31:42 -464.535988 0.000000 BFGS: 10000 11:31:42 -464.535988 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.509698330174885e-10 eV/Angstrom Maximum stress component: 8.670996847675518e-09 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 4.35898623e-31 2.80376309e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.80550795e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.87119081e-33 7.50000000e-01] [9.00292404e-32 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 1.17604107e-31 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] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [6.34320388e-32 7.28325310e-01 8.64162646e-01] [5.00000000e-01 7.71674690e-01 3.64162646e-01] [2.71674690e-01 5.00000000e-01 1.14162646e-01] [2.28325310e-01 3.20374412e-32 6.14162646e-01] [5.00000000e-01 7.28325310e-01 8.85837354e-01] [1.75252897e-31 7.71674690e-01 3.85837354e-01] [2.28325310e-01 5.00000000e-01 6.35837354e-01] [2.71674690e-01 0.00000000e+00 1.35837354e-01] [7.28325310e-01 2.84832876e-31 1.35837354e-01] [7.71674690e-01 5.00000000e-01 6.35837354e-01] [7.71674690e-01 1.53846462e-31 6.14162646e-01] [7.28325310e-01 5.00000000e-01 1.14162646e-01] [5.00000000e-01 2.28325310e-01 3.64162646e-01] [1.52109530e-32 2.71674690e-01 8.64162646e-01] [6.30446247e-32 2.28325310e-01 3.85837354e-01] [5.00000000e-01 2.71674690e-01 8.85837354e-01]] cellpar = Cell([[5.77103750059722, 8.704962558089264e-37, -4.026623747805555e-38], [-4.1173940998171413e-38, 5.771037500597221, -4.2268455053246045e-18], [4.900621360375892e-37, -5.1693369525801985e-18, 8.161480076726674]]) forces = [[ 9.10509173e-30 1.82101835e-29 -6.43827256e-29] [ 4.55254587e-30 -9.10509173e-30 9.01358159e-29] [-9.10509173e-30 -4.89346539e-47 7.72592707e-29] [-4.55254587e-30 -1.36576376e-29 2.57530902e-29] [-1.57884395e-66 4.55254587e-30 -2.57530902e-29] [ 7.24460952e-67 6.82881880e-30 1.28765451e-29] [-2.27627293e-30 -1.63115513e-47 2.57530902e-29] [ 4.55254587e-30 9.10509173e-30 -6.66878634e-48] [-2.31954516e-66 2.44673270e-47 -3.86296354e-29] [ 2.27627293e-30 -4.07788783e-48 6.43827256e-30] [-1.55448357e-66 1.13813647e-30 -2.57530902e-29] [ 1.48140242e-66 9.10509173e-30 2.57530902e-29] [-1.13813647e-30 7.50969833e-10 5.21119082e-10] [ 1.13813647e-30 -7.50969833e-10 5.21119082e-10] [-7.50969833e-10 -3.32343871e-28 5.21119082e-10] [ 7.50969833e-10 -3.27791325e-28 5.21119082e-10] [ 1.13813647e-30 7.50969833e-10 -5.21119082e-10] [-2.13400588e-30 -7.50969833e-10 -5.21119082e-10] [ 7.50969833e-10 3.28929462e-28 -5.21119082e-10] [-7.50969833e-10 3.31205735e-28 -5.21119082e-10] [ 7.50969833e-10 3.28929462e-28 -5.21119082e-10] [-7.50969833e-10 3.32343871e-28 -5.21119082e-10] [-7.50969833e-10 -3.34620144e-28 5.21119082e-10] [ 7.50969833e-10 -3.28929462e-28 5.21119082e-10] [-2.27627293e-30 7.50969833e-10 5.21119082e-10] [-7.11335292e-32 -7.50969833e-10 5.21119082e-10] [-2.91647470e-30 7.50969833e-10 -5.21119082e-10] [-1.13813647e-30 -7.50969833e-10 -5.21119082e-10]] stress = [-2.17956270e-09 -2.17956270e-09 -8.67099685e-09 -2.30068091e-24 -9.10439583e-46 -2.26227197e-61] energy per atom = -16.590570983572515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_tI28_141_ad_h, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.