element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oC16_36_a_a_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.633', '5.8265097', '1.5396126', '0.31177993', '0.3029871', '0.44130153', '0.30658408', '0.71424813', '0.30320746', '0.91560978', '0.30522136'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0. 0.31177993 0.3029871 ] [0. 0.44130153 0.30658408] [0. 0.71424813 0.30320746] [0. 0.91560978 0.30522136]] spacegroup = 36 cell = [[2.633, 0, 0], [0, 15.3412, 0], [0, 0, 4.0538]] ========================================= Step Time Energy fmax BFGS: 0 11:10:52 -56.310540 2.5735 BFGS: 1 11:10:52 -57.043462 2.8767 BFGS: 2 11:10:52 -58.095943 3.2798 BFGS: 3 11:10:52 -59.068173 2.2033 BFGS: 4 11:10:52 -59.503444 1.9087 BFGS: 5 11:10:52 -59.797271 1.7688 BFGS: 6 11:10:52 -60.169122 1.1846 BFGS: 7 11:10:52 -60.393460 1.1275 BFGS: 8 11:10:52 -60.550927 1.0956 BFGS: 9 11:10:52 -60.754819 0.9875 BFGS: 10 11:10:52 -60.939079 1.1043 BFGS: 11 11:10:52 -61.101341 1.0401 BFGS: 12 11:10:52 -61.232273 0.8827 BFGS: 13 11:10:52 -61.331323 0.6890 BFGS: 14 11:10:52 -61.407568 0.6480 BFGS: 15 11:10:52 -61.471673 0.7287 BFGS: 16 11:10:52 -61.530980 0.7708 BFGS: 17 11:10:52 -61.589217 0.7955 BFGS: 18 11:10:52 -61.647311 0.7992 BFGS: 19 11:10:52 -61.713195 0.7744 BFGS: 20 11:10:52 -61.793683 0.7042 BFGS: 21 11:10:52 -61.881099 0.5503 BFGS: 22 11:10:52 -61.921073 0.3504 BFGS: 23 11:10:53 -61.927502 0.2903 BFGS: 24 11:10:53 -61.937950 0.2359 BFGS: 25 11:10:53 -61.953269 0.3702 BFGS: 26 11:10:53 -61.970847 0.4170 BFGS: 27 11:10:53 -61.987515 0.4130 BFGS: 28 11:10:53 -61.997830 0.3675 BFGS: 29 11:10:53 -62.006373 0.1970 BFGS: 30 11:10:53 -62.009486 0.1787 BFGS: 31 11:10:53 -62.012006 0.1646 BFGS: 32 11:10:53 -62.016016 0.1454 BFGS: 33 11:10:53 -62.023978 0.1701 BFGS: 34 11:10:53 -62.031893 0.1893 BFGS: 35 11:10:53 -62.039957 0.1896 BFGS: 36 11:10:53 -62.047935 0.1730 BFGS: 37 11:10:53 -62.055018 0.1460 BFGS: 38 11:10:53 -62.060860 0.1129 BFGS: 39 11:10:53 -62.065229 0.0764 BFGS: 40 11:10:53 -62.067992 0.0602 BFGS: 41 11:10:53 -62.069110 0.0553 BFGS: 42 11:10:53 -62.069296 0.0527 BFGS: 43 11:10:53 -62.069606 0.0513 BFGS: 44 11:10:53 -62.070142 0.0512 BFGS: 45 11:10:53 -62.070570 0.0526 BFGS: 46 11:10:53 -62.070997 0.0544 BFGS: 47 11:10:53 -62.071625 0.0566 BFGS: 48 11:10:54 -62.072907 0.0592 BFGS: 49 11:10:54 -62.075448 0.0922 BFGS: 50 11:10:54 -62.077862 0.1145 BFGS: 51 11:10:54 -62.080213 0.1239 BFGS: 52 11:10:54 -62.082529 0.1258 BFGS: 53 11:10:54 -62.084777 0.1231 BFGS: 54 11:10:54 -62.086923 0.1178 BFGS: 55 11:10:54 -62.088941 0.1111 BFGS: 56 11:10:54 -62.090821 0.1039 BFGS: 57 11:10:54 -62.092563 0.0969 BFGS: 58 11:10:54 -62.094175 0.0903 BFGS: 59 11:10:54 -62.095671 0.0844 BFGS: 60 11:10:54 -62.097064 0.0794 BFGS: 61 11:10:54 -62.098370 0.0751 BFGS: 62 11:10:54 -62.099604 0.0715 BFGS: 63 11:10:54 -62.100778 0.0687 BFGS: 64 11:10:54 -62.101906 0.0664 BFGS: 65 11:10:55 -62.102996 0.0645 BFGS: 66 11:10:55 -62.104061 0.0631 BFGS: 67 11:10:55 -62.105107 0.0619 BFGS: 68 11:10:55 -62.106142 0.0610 BFGS: 69 11:10:55 -62.107173 0.0604 BFGS: 70 11:10:55 -62.108207 0.0599 BFGS: 71 11:10:55 -62.109253 0.0595 BFGS: 72 11:10:55 -62.110322 0.0591 BFGS: 73 11:10:55 -62.111422 0.0587 BFGS: 74 11:10:55 -62.112560 0.0582 BFGS: 75 11:10:55 -62.113744 0.0575 BFGS: 76 11:10:55 -62.114979 0.0568 BFGS: 77 11:10:55 -62.116269 0.0560 BFGS: 78 11:10:55 -62.117619 0.0551 BFGS: 79 11:10:55 -62.119031 0.0541 BFGS: 80 11:10:55 -62.120509 0.0531 BFGS: 81 11:10:55 -62.122054 0.0521 BFGS: 82 11:10:55 -62.123669 0.0510 BFGS: 83 11:10:56 -62.125351 0.0499 BFGS: 84 11:10:56 -62.127102 0.0488 BFGS: 85 11:10:56 -62.128919 0.0477 BFGS: 86 11:10:56 -62.130799 0.0466 BFGS: 87 11:10:56 -62.132741 0.0455 BFGS: 88 11:10:56 -62.134740 0.0445 BFGS: 89 11:10:56 -62.136795 0.0455 BFGS: 90 11:10:56 -62.138901 0.0464 BFGS: 91 11:10:56 -62.141055 0.0473 BFGS: 92 11:10:56 -62.143254 0.0482 BFGS: 93 11:10:56 -62.145493 0.0490 BFGS: 94 11:10:56 -62.147770 0.0498 BFGS: 95 11:10:56 -62.150079 0.0505 BFGS: 96 11:10:56 -62.152418 0.0511 BFGS: 97 11:10:56 -62.154776 0.0518 BFGS: 98 11:10:56 -62.157160 0.0519 BFGS: 99 11:10:56 -62.159480 0.0565 BFGS: 100 11:10:56 -62.161863 0.0573 BFGS: 101 11:10:56 -62.164250 0.0574 BFGS: 102 11:10:56 -62.166632 0.0576 BFGS: 103 11:10:56 -62.169009 0.0577 BFGS: 104 11:10:56 -62.171375 0.0577 BFGS: 105 11:10:56 -62.173729 0.0576 BFGS: 106 11:10:56 -62.176066 0.0575 BFGS: 107 11:10:56 -62.178384 0.0572 BFGS: 108 11:10:56 -62.180678 0.0568 BFGS: 109 11:10:56 -62.182945 0.0563 BFGS: 110 11:10:56 -62.185182 0.0557 BFGS: 111 11:10:57 -62.187384 0.0550 BFGS: 112 11:10:57 -62.189547 0.0542 BFGS: 113 11:10:57 -62.191667 0.0533 BFGS: 114 11:10:57 -62.193740 0.0535 BFGS: 115 11:10:57 -62.195761 0.0536 BFGS: 116 11:10:57 -62.197724 0.0537 BFGS: 117 11:10:57 -62.199627 0.0538 BFGS: 118 11:10:57 -62.201465 0.0539 BFGS: 119 11:10:57 -62.203232 0.0539 BFGS: 120 11:10:57 -62.204924 0.0539 BFGS: 121 11:10:57 -62.206538 0.0538 BFGS: 122 11:10:57 -62.208068 0.0537 BFGS: 123 11:10:57 -62.209509 0.0535 BFGS: 124 11:10:57 -62.210857 0.0532 BFGS: 125 11:10:57 -62.212106 0.0529 BFGS: 126 11:10:57 -62.213251 0.0524 BFGS: 127 11:10:57 -62.214273 0.0276 BFGS: 128 11:10:57 -62.215110 0.0260 BFGS: 129 11:10:57 -62.215820 0.0236 BFGS: 130 11:10:57 -62.216393 0.0214 BFGS: 131 11:10:57 -62.216828 0.0187 BFGS: 132 11:10:57 -62.217118 0.0159 BFGS: 133 11:10:57 -62.217263 0.0128 BFGS: 134 11:10:57 -62.217287 0.0115 BFGS: 135 11:10:57 -62.217312 0.0102 BFGS: 136 11:10:57 -62.217385 0.0070 BFGS: 137 11:10:57 -62.217472 0.0087 BFGS: 138 11:10:57 -62.217543 0.0129 BFGS: 139 11:10:58 -62.217591 0.0140 BFGS: 140 11:10:58 -62.217628 0.0141 BFGS: 141 11:10:58 -62.217687 0.0592 BFGS: 142 11:10:58 -62.217803 0.0592 BFGS: 143 11:10:58 -62.218463 0.0131 BFGS: 144 11:10:58 -62.218526 0.0180 BFGS: 145 11:10:58 -62.218533 0.0149 BFGS: 146 11:10:58 -62.218527 0.0139 BFGS: 147 11:10:58 -62.218506 0.0038 BFGS: 148 11:10:58 -62.218510 0.0018 BFGS: 149 11:10:58 -62.218519 0.0006 BFGS: 150 11:10:58 -62.218520 0.0001 BFGS: 151 11:10:58 -62.218521 0.0000 BFGS: 152 11:10:58 -62.218521 0.0000 BFGS: 153 11:10:58 -62.218521 0.0000 BFGS: 154 11:10:58 -62.218521 0.0000 BFGS: 155 11:10:58 -62.218521 0.0000 BFGS: 156 11:10:58 -62.218521 0.0000 Minimization converged after 156 steps. Maximum force component: 2.4018653129005734e-09 eV/Angstrom Maximum stress component: 8.33301452260922e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.40741243e-35 2.90130900e-01 3.04500000e-01] [9.26145252e-35 7.09869100e-01 8.04500000e-01] [5.00000000e-01 7.90130900e-01 3.04500000e-01] [5.00000000e-01 2.09869100e-01 8.04500000e-01] [0.00000000e+00 4.18804661e-01 3.04500000e-01] [0.00000000e+00 5.81195339e-01 8.04500000e-01] [5.00000000e-01 9.18804661e-01 3.04500000e-01] [5.00000000e-01 8.11953385e-02 8.04500000e-01] [0.00000000e+00 7.54623367e-01 3.04500000e-01] [0.00000000e+00 2.45376633e-01 8.04500000e-01] [5.00000000e-01 2.54623367e-01 3.04500000e-01] [5.00000000e-01 7.45376633e-01 8.04500000e-01] [6.05019136e-36 8.91129190e-01 3.04500000e-01] [2.57839061e-36 1.08870810e-01 8.04500000e-01] [5.00000000e-01 3.91129190e-01 3.04500000e-01] [5.00000000e-01 6.08870810e-01 8.04500000e-01]] cellpar = Cell([2.5086653354365054, 20.22226802763347, 4.2490238130198685]) forces = [[ 0.00000000e+00 -7.88916806e-11 2.40186531e-09] [-3.09216876e-32 7.88916806e-11 2.40186531e-09] [ 0.00000000e+00 -7.88916806e-11 2.40186531e-09] [ 0.00000000e+00 7.88916806e-11 2.40186531e-09] [ 0.00000000e+00 -4.44474014e-10 -6.14032950e-10] [ 0.00000000e+00 4.44474014e-10 -6.14032950e-10] [ 0.00000000e+00 -4.44474014e-10 -6.14032950e-10] [ 0.00000000e+00 4.44474014e-10 -6.14032950e-10] [ 0.00000000e+00 -2.64464670e-10 -2.20462267e-09] [ 0.00000000e+00 2.64464670e-10 -2.20462267e-09] [ 0.00000000e+00 -2.64464670e-10 -2.20462267e-09] [ 0.00000000e+00 2.64464670e-10 -2.20462267e-09] [ 0.00000000e+00 7.76957524e-10 4.16788521e-10] [ 0.00000000e+00 -7.76957524e-10 4.16788521e-10] [ 0.00000000e+00 7.76957524e-10 4.16788521e-10] [ 0.00000000e+00 -7.76957524e-10 4.16788521e-10]] stress = [ 8.33301452e-11 -2.23217034e-11 1.20437755e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.834336250521861 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is ABC2_oC16_36_a_a_2a, while relaxed is ABC2_oC16_63_c_c_2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.