element(s): ['H', 'Na', 'O'] AFLOW prototype label: ABC_oC12_63_c_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4234', '3.3659812', '0.99658235', '0.051294856', '0.33725896', '0.13574885'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Na', 'O'] representative atom coordinates = [[0. 0.05129486 0.25 ] [0. 0.33725896 0.25 ] [0. 0.13574885 0.25 ]] spacegroup = 63 cell = [[3.4234, 0, 0], [0, 11.5231, 0], [0, 0, 3.4117]] ========================================= Step Time Energy fmax BFGS: 0 11:15:47 -89.952971 8.1439 BFGS: 1 11:15:47 -91.752449 7.6346 BFGS: 2 11:15:47 -93.619466 6.7825 BFGS: 3 11:15:47 -95.153366 6.8521 BFGS: 4 11:15:47 -96.562624 6.8482 BFGS: 5 11:15:47 -97.923202 6.8010 BFGS: 6 11:15:47 -99.251421 6.7502 BFGS: 7 11:15:47 -100.491287 6.9713 BFGS: 8 11:15:47 -101.662475 7.1550 BFGS: 9 11:15:47 -102.781063 7.3030 BFGS: 10 11:15:47 -103.848590 7.4220 BFGS: 11 11:15:47 -104.869936 7.5083 BFGS: 12 11:15:47 -105.848855 7.5590 BFGS: 13 11:15:47 -106.788199 7.5753 BFGS: 14 11:15:47 -107.687623 7.5463 BFGS: 15 11:15:47 -108.547945 7.4813 BFGS: 16 11:15:47 -109.370746 7.3677 BFGS: 17 11:15:47 -110.154989 7.2133 BFGS: 18 11:15:47 -110.902519 7.0199 BFGS: 19 11:15:47 -111.613533 6.7956 BFGS: 20 11:15:47 -112.288787 6.5418 BFGS: 21 11:15:47 -112.926936 6.2446 BFGS: 22 11:15:48 -113.525889 5.9021 BFGS: 23 11:15:48 -114.080893 5.5144 BFGS: 24 11:15:48 -114.586084 5.0751 BFGS: 25 11:15:48 -115.035152 4.5794 BFGS: 26 11:15:48 -115.422571 4.0287 BFGS: 27 11:15:48 -115.746104 3.4451 BFGS: 28 11:15:48 -116.005942 2.8271 BFGS: 29 11:15:48 -116.207032 2.1963 BFGS: 30 11:15:48 -116.360090 1.6035 BFGS: 31 11:15:48 -116.482490 1.5570 BFGS: 32 11:15:48 -116.594745 1.9508 BFGS: 33 11:15:48 -116.712044 2.2986 BFGS: 34 11:15:48 -116.841510 2.6050 BFGS: 35 11:15:48 -116.984398 2.8770 BFGS: 36 11:15:48 -117.137138 3.1302 BFGS: 37 11:15:48 -117.298219 3.3680 BFGS: 38 11:15:48 -117.464628 3.5979 BFGS: 39 11:15:48 -117.635511 3.8192 BFGS: 40 11:15:48 -117.810618 4.0659 BFGS: 41 11:15:48 -117.988100 4.5360 BFGS: 42 11:15:48 -118.167129 5.0333 BFGS: 43 11:15:48 -118.347091 5.5478 BFGS: 44 11:15:48 -118.526795 6.0855 BFGS: 45 11:15:48 -118.706189 6.6452 BFGS: 46 11:15:48 -118.885985 7.2260 BFGS: 47 11:15:49 -119.068111 7.8193 BFGS: 48 11:15:49 -119.255727 8.4190 BFGS: 49 11:15:49 -119.458096 9.0072 BFGS: 50 11:15:49 -119.690666 9.5460 BFGS: 51 11:15:49 -119.955754 9.9674 BFGS: 52 11:15:49 -120.265533 10.2078 BFGS: 53 11:15:49 -120.638922 10.2012 BFGS: 54 11:15:49 -121.089523 9.9050 BFGS: 55 11:15:49 -121.627484 9.2863 BFGS: 56 11:15:49 -122.260356 8.2553 BFGS: 57 11:15:49 -122.850584 7.0270 BFGS: 58 11:15:49 -123.301998 5.8984 BFGS: 59 11:15:49 -123.661290 4.8696 BFGS: 60 11:15:49 -123.954409 3.9394 BFGS: 61 11:15:49 -124.198432 3.1041 BFGS: 62 11:15:49 -124.406227 2.3729 BFGS: 63 11:15:49 -124.587290 1.9471 BFGS: 64 11:15:50 -124.749027 2.0871 BFGS: 65 11:15:50 -124.897410 2.1823 BFGS: 66 11:15:50 -125.036866 2.2372 BFGS: 67 11:15:50 -125.170522 2.2557 BFGS: 68 11:15:50 -125.287726 2.2427 BFGS: 69 11:15:50 -125.393561 2.2066 BFGS: 70 11:15:50 -125.491357 2.1535 BFGS: 71 11:15:50 -125.583496 2.1032 BFGS: 72 11:15:50 -125.670547 2.0294 BFGS: 73 11:15:50 -125.753359 1.9480 BFGS: 74 11:15:50 -125.832143 1.8797 BFGS: 75 11:15:51 -125.907778 1.7929 BFGS: 76 11:15:51 -125.980230 1.7111 BFGS: 77 11:15:51 -126.049779 1.6233 BFGS: 78 11:15:51 -126.116569 1.5383 BFGS: 79 11:15:51 -126.180995 1.4569 BFGS: 80 11:15:51 -126.243903 1.3956 BFGS: 81 11:15:52 -126.305701 1.3338 BFGS: 82 11:15:52 -126.366986 1.2671 BFGS: 83 11:15:52 -126.428081 1.2054 BFGS: 84 11:15:52 -126.489398 1.1461 BFGS: 85 11:15:52 -126.551750 1.0924 BFGS: 86 11:15:52 -126.615929 1.0373 BFGS: 87 11:15:52 -126.682628 0.9850 BFGS: 88 11:15:52 -126.752181 0.9349 BFGS: 89 11:15:52 -126.825273 0.8869 BFGS: 90 11:15:53 -126.902527 0.8410 BFGS: 91 11:15:53 -126.985102 0.7954 BFGS: 92 11:15:53 -127.073432 0.7914 BFGS: 93 11:15:53 -127.167602 0.8500 BFGS: 94 11:15:53 -127.267787 0.9047 BFGS: 95 11:15:53 -127.373997 0.9552 BFGS: 96 11:15:53 -127.486608 1.0211 BFGS: 97 11:15:54 -127.604333 1.0966 BFGS: 98 11:15:54 -127.726819 1.1662 BFGS: 99 11:15:54 -127.861184 1.2139 BFGS: 100 11:15:54 -127.999437 1.2452 BFGS: 101 11:15:54 -128.139469 1.2611 BFGS: 102 11:15:54 -128.280865 1.2539 BFGS: 103 11:15:54 -128.419257 1.2285 BFGS: 104 11:15:54 -128.552969 1.1738 BFGS: 105 11:15:55 -128.675775 1.0805 BFGS: 106 11:15:55 -128.777716 0.9341 BFGS: 107 11:15:55 -128.834820 0.7291 BFGS: 108 11:15:55 -128.866026 0.4793 BFGS: 109 11:15:55 -128.887546 0.5569 BFGS: 110 11:15:55 -128.906483 0.7091 BFGS: 111 11:15:55 -128.923536 0.7401 BFGS: 112 11:15:55 -128.938877 0.5653 BFGS: 113 11:15:56 -128.949326 0.2266 BFGS: 114 11:15:56 -128.951887 0.0373 BFGS: 115 11:15:56 -128.952071 0.0070 BFGS: 116 11:15:56 -128.952075 0.0012 BFGS: 117 11:15:56 -128.952075 0.0003 BFGS: 118 11:15:56 -128.952075 0.0000 BFGS: 119 11:15:56 -128.952075 0.0000 BFGS: 120 11:15:56 -128.952075 0.0000 BFGS: 121 11:15:57 -128.952075 0.0000 BFGS: 122 11:15:57 -128.952075 0.0000 BFGS: 123 11:15:57 -128.952075 0.0000 Minimization converged after 123 steps. Maximum force component: 3.8698626739564e-09 eV/Angstrom Maximum stress component: 1.0729333525468848e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O'] basis = [[1.12847458e-35 9.46939784e-01 2.50000000e-01] [1.74335312e-34 5.30602158e-02 7.50000000e-01] [5.00000000e-01 4.46939784e-01 2.50000000e-01] [5.00000000e-01 5.53060216e-01 7.50000000e-01] [0.00000000e+00 3.61565561e-01 2.50000000e-01] [1.42822851e-36 6.38434439e-01 7.50000000e-01] [5.00000000e-01 8.61565561e-01 2.50000000e-01] [5.00000000e-01 1.38434439e-01 7.50000000e-01] [0.00000000e+00 4.61932844e-02 2.50000000e-01] [2.68646386e-36 9.53806716e-01 7.50000000e-01] [5.00000000e-01 5.46193284e-01 2.50000000e-01] [5.00000000e-01 4.53806716e-01 7.50000000e-01]] cellpar = Cell([[3.3529900999772937, -1.0094364799717402e-36, 0.0], [-3.0491225798998667e-35, 9.611729681405212, 0.0], [0.0, 0.0, 2.853728742371885]]) forces = [[-3.30630351e-31 3.86986267e-09 5.62798760e-31] [ 6.61260701e-31 -3.86986267e-09 -5.62798760e-31] [-1.22763395e-44 3.86986267e-09 2.81399380e-31] [ 6.61260701e-31 -3.86986267e-09 -2.81399380e-31] [ 4.65446876e-45 -1.46722522e-09 0.00000000e+00] [ 1.32252140e-30 1.46722522e-09 0.00000000e+00] [-6.61260701e-31 -1.46722522e-09 0.00000000e+00] [ 6.61260701e-31 1.46722522e-09 0.00000000e+00] [ 1.18397145e-44 -3.73222565e-09 0.00000000e+00] [-1.18397145e-44 3.73222565e-09 0.00000000e+00] [ 1.18397145e-44 -3.73222565e-09 0.00000000e+00] [-1.18397145e-44 3.73222565e-09 0.00000000e+00]] stress = [-9.95050091e-11 1.07293335e-10 -1.02149655e-10 0.00000000e+00 0.00000000e+00 -3.11260864e-45] energy per atom = -10.746006276075471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0