element(s): ['Mn', 'O'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.396', '0.31193061', '0.49579608', '0.13541774', '0.96951647', '0.27729841', '0.66770153', '0.96711304', '0.21218044'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O', 'O'] representative atom coordinates = [[0.13541774 0.25 0.96951647] [0.27729841 0.25 0.66770153] [0.96711304 0.25 0.21218044]] spacegroup = 62 cell = [[9.396, 0, 0], [0, 2.9309, 0], [0, 0, 4.6585]] ========================================= Step Time Energy fmax BFGS: 0 13:38:37 -55.791153 7.3306 BFGS: 1 13:38:37 -57.645417 5.2477 BFGS: 2 13:38:37 -59.213060 4.0226 BFGS: 3 13:38:37 -60.324992 3.3053 BFGS: 4 13:38:37 -61.076640 2.3092 BFGS: 5 13:38:37 -61.662527 1.6820 BFGS: 6 13:38:38 -62.085449 2.1382 BFGS: 7 13:38:38 -62.429659 2.5956 BFGS: 8 13:38:38 -62.745007 3.1911 BFGS: 9 13:38:38 -63.016336 3.6016 BFGS: 10 13:38:38 -63.276051 3.9058 BFGS: 11 13:38:38 -63.535909 4.1603 BFGS: 12 13:38:38 -63.799328 4.3970 BFGS: 13 13:38:38 -64.058903 4.6461 BFGS: 14 13:38:38 -64.322433 4.8801 BFGS: 15 13:38:38 -64.607970 5.1227 BFGS: 16 13:38:38 -64.933323 5.3393 BFGS: 17 13:38:38 -65.321953 5.5484 BFGS: 18 13:38:39 -65.806140 5.7630 BFGS: 19 13:38:39 -66.418733 5.9747 BFGS: 20 13:38:39 -67.193294 6.1948 BFGS: 21 13:38:39 -68.161779 6.4280 BFGS: 22 13:38:39 -69.356414 6.6665 BFGS: 23 13:38:39 -70.816167 6.9115 BFGS: 24 13:38:39 -72.582290 7.1568 BFGS: 25 13:38:39 -74.687927 7.3737 BFGS: 26 13:38:39 -77.141777 7.5450 BFGS: 27 13:38:39 -79.890403 7.6376 BFGS: 28 13:38:39 -82.569573 7.5980 BFGS: 29 13:38:39 -85.288047 7.7809 BFGS: 30 13:38:39 -87.284760 7.7886 BFGS: 31 13:38:39 -88.484633 7.5197 BFGS: 32 13:38:39 -89.287512 7.1099 BFGS: 33 13:38:39 -89.912078 6.6540 BFGS: 34 13:38:39 -90.471506 6.2262 BFGS: 35 13:38:39 -91.013642 5.8158 BFGS: 36 13:38:39 -91.559640 5.4208 BFGS: 37 13:38:39 -92.117597 5.0357 BFGS: 38 13:38:39 -92.689147 4.7484 BFGS: 39 13:38:39 -93.267282 5.1145 BFGS: 40 13:38:39 -93.834392 5.5080 BFGS: 41 13:38:39 -94.342244 5.7888 BFGS: 42 13:38:39 -95.081984 5.9244 BFGS: 43 13:38:39 -96.562516 5.3542 BFGS: 44 13:38:39 -98.194265 5.7507 BFGS: 45 13:38:40 -100.033861 6.3253 BFGS: 46 13:38:40 -102.096043 7.0063 BFGS: 47 13:38:40 -104.431366 7.8504 BFGS: 48 13:38:40 -107.078550 8.8625 BFGS: 49 13:38:40 -110.072839 10.0404 BFGS: 50 13:38:40 -113.418914 11.3096 BFGS: 51 13:38:40 -117.051436 12.4400 BFGS: 52 13:38:40 -120.585440 12.8470 BFGS: 53 13:38:40 -123.210692 12.1417 BFGS: 54 13:38:40 -125.685393 10.1076 BFGS: 55 13:38:40 -127.486647 8.3968 BFGS: 56 13:38:40 -128.720057 7.8378 BFGS: 57 13:38:40 -129.967508 7.3149 BFGS: 58 13:38:40 -131.151306 7.5482 BFGS: 59 13:38:40 -132.466872 7.6871 BFGS: 60 13:38:40 -133.667943 7.9934 BFGS: 61 13:38:40 -135.058841 8.0988 BFGS: 62 13:38:40 -136.371539 8.3381 BFGS: 63 13:38:40 -137.976637 9.2451 BFGS: 64 13:38:40 -139.545707 10.3005 BFGS: 65 13:38:40 -141.263494 11.5047 BFGS: 66 13:38:40 -142.933589 12.2868 BFGS: 67 13:38:41 -144.569728 12.9124 BFGS: 68 13:38:41 -146.110129 13.3019 BFGS: 69 13:38:41 -147.552904 13.5688 BFGS: 70 13:38:41 -148.884184 13.6577 BFGS: 71 13:38:41 -150.098432 13.6513 BFGS: 72 13:38:41 -151.201899 13.5580 BFGS: 73 13:38:41 -152.215132 13.4370 BFGS: 74 13:38:41 -153.194686 13.3000 BFGS: 75 13:38:41 -154.145416 13.0791 BFGS: 76 13:38:41 -155.145942 12.8731 BFGS: 77 13:38:41 -156.113543 12.4762 BFGS: 78 13:38:41 -157.262363 12.2560 BFGS: 79 13:38:41 -158.256227 11.5917 BFGS: 80 13:38:41 -159.572264 11.2925 BFGS: 81 13:38:41 -160.704905 10.6570 BFGS: 82 13:38:41 -162.126327 11.3694 BFGS: 83 13:38:42 -163.467447 11.8878 BFGS: 84 13:38:42 -165.031167 12.5728 BFGS: 85 13:38:42 -166.586132 13.1471 BFGS: 86 13:38:42 -168.327482 13.7927 BFGS: 87 13:38:42 -170.064510 14.3135 BFGS: 88 13:38:42 -171.941740 14.7232 BFGS: 89 13:38:42 -173.793820 14.8371 BFGS: 90 13:38:42 -175.303482 14.5767 BFGS: 91 13:38:42 -176.378628 13.9286 BFGS: 92 13:38:42 -177.222789 13.0169 BFGS: 93 13:38:43 -177.825769 11.8780 BFGS: 94 13:38:43 -178.388287 10.6283 BFGS: 95 13:38:43 -178.827907 9.3361 BFGS: 96 13:38:43 -179.334606 8.0686 BFGS: 97 13:38:43 -179.778699 8.0849 BFGS: 98 13:38:43 -180.281166 8.2804 BFGS: 99 13:38:43 -180.769435 8.0101 BFGS: 100 13:38:43 -181.256077 7.6918 BFGS: 101 13:38:44 -181.740308 6.8650 BFGS: 102 13:38:44 -182.153318 6.1180 BFGS: 103 13:38:44 -182.448714 5.1163 BFGS: 104 13:38:44 -182.757696 4.5417 BFGS: 105 13:38:44 -183.031243 4.7749 BFGS: 106 13:38:44 -183.264447 5.1556 BFGS: 107 13:38:44 -183.486023 5.1703 BFGS: 108 13:38:44 -183.694448 5.0923 BFGS: 109 13:38:44 -183.894778 4.9078 BFGS: 110 13:38:45 -184.088885 4.6479 BFGS: 111 13:38:45 -184.277339 4.3342 BFGS: 112 13:38:45 -184.459816 3.9896 BFGS: 113 13:38:45 -184.635238 3.7005 BFGS: 114 13:38:45 -184.800372 3.4003 BFGS: 115 13:38:45 -184.953522 3.3672 BFGS: 116 13:38:45 -185.090225 3.7197 BFGS: 117 13:38:45 -185.180739 4.2732 BFGS: 118 13:38:45 -185.249963 4.8417 BFGS: 119 13:38:45 -185.304567 5.3793 BFGS: 120 13:38:45 -185.339923 5.8174 BFGS: 121 13:38:45 -185.363525 6.2424 BFGS: 122 13:38:45 -185.377484 6.6102 BFGS: 123 13:38:45 -185.386155 6.9862 BFGS: 124 13:38:46 -185.391192 7.2918 BFGS: 125 13:38:46 -185.394622 7.6022 BFGS: 126 13:38:46 -185.396454 7.7758 BFGS: 127 13:38:46 -185.397654 7.9094 BFGS: 128 13:38:46 -185.398143 7.9341 BFGS: 129 13:38:46 -185.398461 7.9330 BFGS: 130 13:38:46 -185.398503 7.9214 BFGS: 131 13:38:46 -185.398541 7.8937 BFGS: 132 13:38:46 -185.398549 7.8888 BFGS: 133 13:38:46 -185.398557 7.8799 BFGS: 134 13:38:46 -185.398560 7.8789 BFGS: 135 13:38:47 -185.398578 7.8744 BFGS: 136 13:38:47 -185.398614 7.8697 BFGS: 137 13:38:47 -185.398717 7.8480 BFGS: 138 13:38:47 -185.398889 7.8411 BFGS: 139 13:38:47 -185.400007 7.8067 BFGS: 140 13:38:47 -185.402276 7.7663 BFGS: 141 13:38:47 -185.408920 7.6954 BFGS: 142 13:38:47 -185.425799 7.5968 BFGS: 143 13:38:47 -185.471478 7.4701 BFGS: 144 13:38:47 -185.593829 7.3624 BFGS: 145 13:38:47 -185.925287 7.3365 BFGS: 146 13:38:47 -186.593516 6.9048 BFGS: 147 13:38:47 -187.197477 5.7901 BFGS: 148 13:38:47 -187.689210 4.5890 BFGS: 149 13:38:48 -188.091028 3.6061 BFGS: 150 13:38:48 -188.394119 2.6892 BFGS: 151 13:38:48 -188.615290 1.7249 BFGS: 152 13:38:48 -188.753650 0.8713 BFGS: 153 13:38:48 -188.816596 0.5373 BFGS: 154 13:38:48 -188.822380 0.4374 BFGS: 155 13:38:48 -188.824380 0.1625 BFGS: 156 13:38:48 -188.824611 0.0728 BFGS: 157 13:38:48 -188.824668 0.0119 BFGS: 158 13:38:48 -188.824678 0.0060 BFGS: 159 13:38:48 -188.824681 0.0022 BFGS: 160 13:38:48 -188.824681 0.0006 BFGS: 161 13:38:48 -188.824681 0.0001 BFGS: 162 13:38:48 -188.824681 0.0000 BFGS: 163 13:38:48 -188.824681 0.0000 BFGS: 164 13:38:48 -188.824681 0.0000 BFGS: 165 13:38:48 -188.824681 0.0000 BFGS: 166 13:38:48 -188.824681 0.0000 BFGS: 167 13:38:48 -188.824681 0.0000 BFGS: 168 13:38:48 -188.824681 0.0000 Minimization converged after 168 steps. Maximum force component: 7.828884646997132e-09 eV/Angstrom Maximum stress component: 4.904626794627479e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.14679693 0.25 0.88661748] [0.35320307 0.75 0.38661748] [0.85320307 0.75 0.11338252] [0.64679693 0.25 0.61338252] [0.39963697 0.25 0.85373077] [0.10036303 0.75 0.35373077] [0.60036303 0.75 0.14626923] [0.89963697 0.25 0.64626923] [0.02408591 0.25 0.39825577] [0.47591409 0.75 0.89825577] [0.97591409 0.75 0.60174423] [0.52408591 0.25 0.10174423]] cellpar = Cell([[7.779842204827555, 2.9779628711503983e-35, 0.0], [-6.323727163331247e-35, 2.350912844703346, 0.0], [0.0, 0.0, 3.4093754764412703]]) forces = [[-1.37247317e-09 2.31817904e-31 -1.66648143e-09] [ 1.37247317e-09 1.15908952e-31 -1.66648143e-09] [ 1.37247317e-09 5.79544761e-32 1.66648143e-09] [-1.37247317e-09 3.47726857e-31 1.66648143e-09] [ 2.46869566e-09 -9.27271617e-31 7.58236720e-10] [-2.46869566e-09 -9.27271617e-31 7.58236720e-10] [-2.46869566e-09 -9.44965699e-45 -7.58236720e-10] [ 2.46869566e-09 2.78181485e-30 -7.58236720e-10] [-7.43803927e-10 1.85454323e-30 7.82888465e-09] [ 7.43803927e-10 9.27271617e-31 7.82888465e-09] [ 7.43803927e-10 -4.63635809e-31 -7.82888465e-09] [-7.43803927e-10 -4.63635809e-31 -7.82888465e-09]] stress = [ 2.19207260e-10 -2.12033552e-10 4.90462679e-10 0.00000000e+00 0.00000000e+00 4.31313564e-32] energy per atom = -15.735390057072053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0