element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:56:15 -12.969168 264.943822 BFGS: 1 17:56:15 -58.881894 260.492749 BFGS: 2 17:56:15 -88.775837 252.617568 BFGS: 3 17:56:16 -114.306184 244.479578 BFGS: 4 17:56:16 -137.972790 236.789289 BFGS: 5 17:56:16 -162.369643 229.510968 BFGS: 6 17:56:17 -194.040731 222.708720 BFGS: 7 17:56:17 -225.782428 216.052664 BFGS: 8 17:56:18 -253.581346 209.468992 BFGS: 9 17:56:18 -278.636093 203.109270 BFGS: 10 17:56:18 -302.817731 197.543886 BFGS: 11 17:56:19 -327.961431 191.290659 BFGS: 12 17:56:19 -352.517488 185.390255 BFGS: 13 17:56:20 -376.993911 179.045588 BFGS: 14 17:56:20 -402.440449 172.423950 BFGS: 15 17:56:21 -428.670963 165.084525 BFGS: 16 17:56:21 -453.015769 158.082939 BFGS: 17 17:56:22 -474.287585 151.912756 BFGS: 18 17:56:22 -492.350795 146.831260 BFGS: 19 17:56:22 -507.891398 142.599777 BFGS: 20 17:56:23 -521.596409 139.055749 BFGS: 21 17:56:23 -534.021746 135.923600 BFGS: 22 17:56:23 -545.549123 133.142976 BFGS: 23 17:56:24 -556.418424 130.530017 BFGS: 24 17:56:24 -566.857551 128.117892 BFGS: 25 17:56:25 -576.919152 125.736482 BFGS: 26 17:56:25 -586.805791 123.494511 BFGS: 27 17:56:25 -596.456084 121.173202 BFGS: 28 17:56:26 -606.048906 119.001190 BFGS: 29 17:56:26 -615.473237 116.714523 BFGS: 30 17:56:26 -624.909147 114.491043 BFGS: 31 17:56:26 -634.261470 112.173937 BFGS: 32 17:56:27 -643.620174 109.890902 BFGS: 33 17:56:27 -652.952994 107.521301 BFGS: 34 17:56:27 -662.273279 105.164256 BFGS: 35 17:56:27 -671.585341 102.721388 BFGS: 36 17:56:28 -680.870027 100.287470 BFGS: 37 17:56:28 -690.134374 97.787616 BFGS: 38 17:56:28 -699.362494 95.286432 BFGS: 39 17:56:28 -708.548945 92.732223 BFGS: 40 17:56:28 -717.684582 90.162892 BFGS: 41 17:56:29 -726.758090 87.556347 BFGS: 42 17:56:29 -735.750486 84.944096 BFGS: 43 17:56:29 -744.652386 82.306300 BFGS: 44 17:56:29 -753.449421 79.657774 BFGS: 45 17:56:30 -762.135720 76.994678 BFGS: 46 17:56:30 -770.692431 74.330884 BFGS: 47 17:56:30 -779.113717 71.659701 BFGS: 48 17:56:31 -787.384641 68.991411 BFGS: 49 17:56:31 -795.498870 66.323456 BFGS: 50 17:56:31 -803.443203 63.657983 BFGS: 51 17:56:31 -811.208584 61.002571 BFGS: 52 17:56:32 -818.782025 58.352670 BFGS: 53 17:56:32 -826.156858 55.717575 BFGS: 54 17:56:32 -833.100600 53.181700 BFGS: 55 17:56:33 -839.558603 50.771787 BFGS: 56 17:56:33 -845.578736 48.468561 BFGS: 57 17:56:33 -851.192601 46.274542 BFGS: 58 17:56:34 -856.436940 44.174571 BFGS: 59 17:56:34 -861.336067 42.163338 BFGS: 60 17:56:34 -865.916187 40.237642 BFGS: 61 17:56:34 -870.199764 38.390689 BFGS: 62 17:56:35 -874.208430 36.622089 BFGS: 63 17:56:35 -877.961476 34.918506 BFGS: 64 17:56:35 -881.479103 33.285611 BFGS: 65 17:56:35 -884.771873 31.719634 BFGS: 66 17:56:36 -887.851742 30.208157 BFGS: 67 17:56:36 -890.735830 28.747814 BFGS: 68 17:56:36 -893.437472 27.348410 BFGS: 69 17:56:36 -895.968347 25.990876 BFGS: 70 17:56:37 -898.338451 24.687098 BFGS: 71 17:56:37 -900.557972 23.424758 BFGS: 72 17:56:37 -902.631954 22.202970 BFGS: 73 17:56:37 -904.569643 21.030398 BFGS: 74 17:56:38 -906.377889 19.893961 BFGS: 75 17:56:38 -908.064956 18.796908 BFGS: 76 17:56:38 -909.637533 17.734080 BFGS: 77 17:56:39 -911.101513 16.701465 BFGS: 78 17:56:39 -912.463376 15.712844 BFGS: 79 17:56:39 -913.727943 14.755692 BFGS: 80 17:56:39 -914.901043 13.819768 BFGS: 81 17:56:39 -915.987118 12.914272 BFGS: 82 17:56:39 -916.991284 12.041487 BFGS: 83 17:56:40 -917.916369 11.191391 BFGS: 84 17:56:40 -918.767351 10.372566 BFGS: 85 17:56:40 -919.548567 9.580671 BFGS: 86 17:56:40 -920.262587 8.807599 BFGS: 87 17:56:41 -920.913565 8.059373 BFGS: 88 17:56:41 -921.504718 7.336035 BFGS: 89 17:56:42 -922.039282 6.635026 BFGS: 90 17:56:42 -922.520215 5.956684 BFGS: 91 17:56:42 -922.950485 5.300583 BFGS: 92 17:56:42 -923.333047 4.668729 BFGS: 93 17:56:42 -923.670552 4.055779 BFGS: 94 17:56:42 -923.965842 3.464392 BFGS: 95 17:56:43 -924.221775 2.899649 BFGS: 96 17:56:43 -924.440878 2.354506 BFGS: 97 17:56:43 -924.626120 1.836865 BFGS: 98 17:56:43 -924.780291 1.334024 BFGS: 99 17:56:43 -924.906420 1.142252 BFGS: 100 17:56:44 -925.007497 1.030869 BFGS: 101 17:56:44 -925.087294 1.201078 BFGS: 102 17:56:44 -925.151095 1.381137 BFGS: 103 17:56:44 -925.203497 1.510049 BFGS: 104 17:56:44 -925.253175 1.564993 BFGS: 105 17:56:44 -925.310231 1.506079 BFGS: 106 17:56:45 -925.388532 1.272650 BFGS: 107 17:56:45 -925.467416 0.959473 BFGS: 108 17:56:45 -925.512217 0.406871 BFGS: 109 17:56:45 -925.526692 0.163944 BFGS: 110 17:56:45 -925.528769 0.111419 BFGS: 111 17:56:46 -925.529369 0.067832 BFGS: 112 17:56:46 -925.529779 0.048007 BFGS: 113 17:56:46 -925.529953 0.039328 BFGS: 114 17:56:46 -925.530011 0.024566 BFGS: 115 17:56:46 -925.530041 0.012061 BFGS: 116 17:56:46 -925.530049 0.005545 BFGS: 117 17:56:47 -925.530050 0.005266 BFGS: 118 17:56:47 -925.530051 0.004284 BFGS: 119 17:56:47 -925.530051 0.003109 BFGS: 120 17:56:47 -925.530051 0.001900 BFGS: 121 17:56:48 -925.530051 0.001178 BFGS: 122 17:56:48 -925.530051 0.000897 BFGS: 123 17:56:48 -925.530051 0.000596 BFGS: 124 17:56:48 -925.530051 0.000279 BFGS: 125 17:56:48 -925.530051 0.000110 BFGS: 126 17:56:48 -925.530051 0.000031 BFGS: 127 17:56:48 -925.530051 0.000016 BFGS: 128 17:56:48 -925.530051 0.000010 BFGS: 129 17:56:48 -925.530051 0.000005 BFGS: 130 17:56:48 -925.530051 0.000004 BFGS: 131 17:56:48 -925.530051 0.000003 BFGS: 132 17:56:48 -925.530051 0.000002 BFGS: 133 17:56:48 -925.530051 0.000002 BFGS: 134 17:56:48 -925.530051 0.000002 BFGS: 135 17:56:48 -925.530051 0.000001 BFGS: 136 17:56:48 -925.530051 0.000001 BFGS: 137 17:56:48 -925.530051 0.000001 BFGS: 138 17:56:48 -925.530051 0.000001 BFGS: 139 17:56:48 -925.530051 0.000000 BFGS: 140 17:56:48 -925.530051 0.000000 BFGS: 141 17:56:48 -925.530051 0.000000 BFGS: 142 17:56:48 -925.530051 0.000000 BFGS: 143 17:56:48 -925.530051 0.000000 BFGS: 144 17:56:48 -925.530051 0.000000 BFGS: 145 17:56:48 -925.530051 0.000000 BFGS: 146 17:56:49 -925.530051 0.000000 BFGS: 147 17:56:49 -925.530051 0.000000 BFGS: 148 17:56:49 -925.530051 0.000000 BFGS: 149 17:56:49 -925.530051 0.000000 BFGS: 150 17:56:49 -925.530051 0.000000 BFGS: 151 17:56:49 -925.530051 0.000000 BFGS: 152 17:56:49 -925.530051 0.000000 BFGS: 153 17:56:49 -925.530051 0.000000 BFGS: 154 17:56:49 -925.530051 0.000000 BFGS: 155 17:56:49 -925.530051 0.000000 BFGS: 156 17:56:49 -925.530051 0.000000 BFGS: 157 17:56:49 -925.530051 0.000000 Minimization converged after 157 steps. Maximum force component: 7.425668728193718e-09 eV/Angstrom Maximum stress component: 1.5920215203097988e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0.5 0.71895425] [0.5 0. 0.28104575] [0.83493488 0.33493488 0.04413629] [0.16506512 0.66506512 0.04413629] [0.33493488 0.16506512 0.95586371] [0.66506512 0.83493488 0.95586371] [0.59897656 0.09897656 0.75499111] [0.40102344 0.90102344 0.75499111] [0.09897656 0.40102344 0.24500889] [0.90102344 0.59897656 0.24500889] [0.1997845 0.6997845 0.54302449] [0.8002155 0.3002155 0.54302449] [0.6997845 0.8002155 0.45697551] [0.3002155 0.1997845 0.45697551] [0.03420546 0.13428571 0.28020829] [0.96579454 0.86571429 0.28020829] [0.13428571 0.96579454 0.71979171] [0.86571429 0.03420546 0.71979171] [0.46579454 0.63428571 0.71979171] [0.53420546 0.36571429 0.71979171] [0.36571429 0.46579454 0.28020829] [0.63428571 0.53420546 0.28020829] [0.7657992 0.06619575 0.21902342] [0.2342008 0.93380425 0.21902342] [0.06619575 0.2342008 0.78097658] [0.93380425 0.7657992 0.78097658] [0.7342008 0.56619575 0.78097658] [0.2657992 0.43380425 0.78097658] [0.43380425 0.7342008 0.21902342] [0.56619575 0.2657992 0.21902342]] cellpar = Cell([[11.508494398224537, -1.6119547854691003e-34, 2.1302499204976418e-35], [2.0944901956969306e-36, 11.50849439822454, -3.251943754481658e-17], [1.0663317673086479e-33, -1.6656032045028514e-17, 6.0886900642654025]]) forces = [[ 3.63144052e-29 1.14133466e-26 -4.17220197e-09] [ 1.81572026e-29 -1.14133466e-26 4.17220197e-09] [-1.19465799e-09 -1.19465799e-09 -1.28563258e-09] [ 1.19465799e-09 1.19465799e-09 -1.28563258e-09] [-1.19465799e-09 1.19465799e-09 1.28563258e-09] [ 1.19465799e-09 -1.19465799e-09 1.28563258e-09] [ 9.22777942e-10 9.22777942e-10 7.93467054e-10] [-9.22777942e-10 -9.22777942e-10 7.93467054e-10] [ 9.22777942e-10 -9.22777942e-10 -7.93467054e-10] [-9.22777942e-10 9.22777942e-10 -7.93467054e-10] [ 6.80969439e-10 6.80969439e-10 4.95450351e-09] [-6.80969439e-10 -6.80969439e-10 4.95450351e-09] [ 6.80969439e-10 -6.80969439e-10 -4.95450351e-09] [-6.80969439e-10 6.80969439e-10 -4.95450351e-09] [-1.46289430e-09 -7.42566873e-09 -2.68466464e-09] [ 1.46289430e-09 7.42566873e-09 -2.68466464e-09] [-7.42566873e-09 1.46289430e-09 2.68466464e-09] [ 7.42566873e-09 -1.46289430e-09 2.68466464e-09] [ 1.46289430e-09 -7.42566873e-09 2.68466464e-09] [-1.46289430e-09 7.42566873e-09 2.68466464e-09] [ 7.42566873e-09 1.46289430e-09 -2.68466464e-09] [-7.42566873e-09 -1.46289430e-09 -2.68466464e-09] [-2.77535774e-09 2.42912191e-09 -2.05359327e-09] [ 2.77535774e-09 -2.42912191e-09 -2.05359327e-09] [ 2.42912191e-09 2.77535774e-09 2.05359327e-09] [-2.42912191e-09 -2.77535774e-09 2.05359327e-09] [ 2.77535774e-09 2.42912191e-09 2.05359327e-09] [-2.77535774e-09 -2.42912191e-09 2.05359327e-09] [-2.42912191e-09 2.77535774e-09 -2.05359327e-09] [ 2.42912191e-09 -2.77535774e-09 -2.05359327e-09]] stress = [ 5.67798223e-11 5.67798223e-11 -1.59202152e-10 1.47762266e-26 -1.77482272e-44 2.89853242e-60] energy per atom = -30.851001709933183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0