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 09:53:32 -12.969168 264.943822 BFGS: 1 09:53:32 -58.881894 260.492749 BFGS: 2 09:53:32 -88.775837 252.617568 BFGS: 3 09:53:32 -114.306184 244.479578 BFGS: 4 09:53:32 -137.972790 236.789289 BFGS: 5 09:53:32 -162.369643 229.510968 BFGS: 6 09:53:33 -194.040731 222.708720 BFGS: 7 09:53:33 -225.782428 216.052664 BFGS: 8 09:53:33 -253.581346 209.468992 BFGS: 9 09:53:33 -278.636093 203.109270 BFGS: 10 09:53:33 -302.817731 197.543886 BFGS: 11 09:53:33 -327.961431 191.290659 BFGS: 12 09:53:33 -352.517488 185.390255 BFGS: 13 09:53:33 -376.993911 179.045588 BFGS: 14 09:53:33 -402.440449 172.423950 BFGS: 15 09:53:34 -428.670963 165.084525 BFGS: 16 09:53:34 -453.015769 158.082939 BFGS: 17 09:53:34 -474.287585 151.912756 BFGS: 18 09:53:34 -492.350795 146.831260 BFGS: 19 09:53:34 -507.891398 142.599777 BFGS: 20 09:53:34 -521.596409 139.055749 BFGS: 21 09:53:34 -534.021746 135.923600 BFGS: 22 09:53:34 -545.549123 133.142976 BFGS: 23 09:53:35 -556.418424 130.530017 BFGS: 24 09:53:35 -566.857551 128.117892 BFGS: 25 09:53:35 -576.919152 125.736482 BFGS: 26 09:53:35 -586.805791 123.494511 BFGS: 27 09:53:35 -596.456084 121.173202 BFGS: 28 09:53:35 -606.048906 119.001190 BFGS: 29 09:53:35 -615.473237 116.714523 BFGS: 30 09:53:36 -624.909147 114.491043 BFGS: 31 09:53:36 -634.261470 112.173937 BFGS: 32 09:53:36 -643.620174 109.890902 BFGS: 33 09:53:36 -652.952994 107.521301 BFGS: 34 09:53:37 -662.273279 105.164256 BFGS: 35 09:53:37 -671.585341 102.721388 BFGS: 36 09:53:37 -680.870027 100.287470 BFGS: 37 09:53:37 -690.134374 97.787616 BFGS: 38 09:53:38 -699.362494 95.286432 BFGS: 39 09:53:38 -708.548945 92.732223 BFGS: 40 09:53:39 -717.684582 90.162892 BFGS: 41 09:53:40 -726.758090 87.556347 BFGS: 42 09:53:40 -735.750486 84.944096 BFGS: 43 09:53:40 -744.652386 82.306300 BFGS: 44 09:53:41 -753.449421 79.657774 BFGS: 45 09:53:41 -762.135720 76.994678 BFGS: 46 09:53:42 -770.692431 74.330884 BFGS: 47 09:53:43 -779.113717 71.659701 BFGS: 48 09:53:43 -787.384641 68.991411 BFGS: 49 09:53:44 -795.498870 66.323456 BFGS: 50 09:53:44 -803.443203 63.657983 BFGS: 51 09:53:45 -811.208584 61.002571 BFGS: 52 09:53:45 -818.782025 58.352670 BFGS: 53 09:53:46 -826.156858 55.717575 BFGS: 54 09:53:46 -833.100600 53.181700 BFGS: 55 09:53:46 -839.558603 50.771787 BFGS: 56 09:53:47 -845.578736 48.468561 BFGS: 57 09:53:47 -851.192601 46.274542 BFGS: 58 09:53:47 -856.436940 44.174571 BFGS: 59 09:53:48 -861.336067 42.163338 BFGS: 60 09:53:48 -865.916187 40.237642 BFGS: 61 09:53:49 -870.199764 38.390689 BFGS: 62 09:53:49 -874.208430 36.622089 BFGS: 63 09:53:50 -877.961476 34.918506 BFGS: 64 09:53:50 -881.479103 33.285611 BFGS: 65 09:53:51 -884.771873 31.719634 BFGS: 66 09:53:51 -887.851742 30.208157 BFGS: 67 09:53:52 -890.735830 28.747814 BFGS: 68 09:53:52 -893.437472 27.348410 BFGS: 69 09:53:53 -895.968347 25.990876 BFGS: 70 09:53:53 -898.338451 24.687098 BFGS: 71 09:53:54 -900.557972 23.424758 BFGS: 72 09:53:54 -902.631954 22.202970 BFGS: 73 09:53:54 -904.569643 21.030398 BFGS: 74 09:53:55 -906.377889 19.893961 BFGS: 75 09:53:55 -908.064956 18.796908 BFGS: 76 09:53:55 -909.637533 17.734080 BFGS: 77 09:53:56 -911.101513 16.701465 BFGS: 78 09:53:56 -912.463376 15.712844 BFGS: 79 09:53:56 -913.727943 14.755692 BFGS: 80 09:53:56 -914.901043 13.819768 BFGS: 81 09:53:57 -915.987118 12.914272 BFGS: 82 09:53:57 -916.991284 12.041487 BFGS: 83 09:53:57 -917.916369 11.191391 BFGS: 84 09:53:57 -918.767351 10.372566 BFGS: 85 09:53:57 -919.548567 9.580671 BFGS: 86 09:53:57 -920.262587 8.807599 BFGS: 87 09:53:57 -920.913565 8.059373 BFGS: 88 09:53:57 -921.504718 7.336035 BFGS: 89 09:53:58 -922.039282 6.635026 BFGS: 90 09:53:58 -922.520215 5.956684 BFGS: 91 09:53:58 -922.950485 5.300583 BFGS: 92 09:53:58 -923.333047 4.668729 BFGS: 93 09:53:58 -923.670552 4.055779 BFGS: 94 09:53:58 -923.965842 3.464392 BFGS: 95 09:53:58 -924.221775 2.899649 BFGS: 96 09:53:58 -924.440878 2.354506 BFGS: 97 09:53:58 -924.626120 1.836865 BFGS: 98 09:53:59 -924.780291 1.334024 BFGS: 99 09:53:59 -924.906420 1.142252 BFGS: 100 09:53:59 -925.007497 1.030869 BFGS: 101 09:54:00 -925.087294 1.201078 BFGS: 102 09:54:00 -925.151095 1.381137 BFGS: 103 09:54:01 -925.203497 1.510049 BFGS: 104 09:54:01 -925.253175 1.564993 BFGS: 105 09:54:01 -925.310231 1.506079 BFGS: 106 09:54:01 -925.388532 1.272650 BFGS: 107 09:54:02 -925.467416 0.959473 BFGS: 108 09:54:02 -925.512217 0.406871 BFGS: 109 09:54:02 -925.526692 0.163944 BFGS: 110 09:54:02 -925.528769 0.111419 BFGS: 111 09:54:03 -925.529369 0.067832 BFGS: 112 09:54:03 -925.529779 0.048007 BFGS: 113 09:54:03 -925.529953 0.039328 BFGS: 114 09:54:03 -925.530011 0.024566 BFGS: 115 09:54:04 -925.530041 0.012061 BFGS: 116 09:54:04 -925.530049 0.005545 BFGS: 117 09:54:04 -925.530050 0.005266 BFGS: 118 09:54:05 -925.530051 0.004284 BFGS: 119 09:54:05 -925.530051 0.003109 BFGS: 120 09:54:05 -925.530051 0.001900 BFGS: 121 09:54:06 -925.530051 0.001178 BFGS: 122 09:54:06 -925.530051 0.000897 BFGS: 123 09:54:06 -925.530051 0.000596 BFGS: 124 09:54:06 -925.530051 0.000279 BFGS: 125 09:54:07 -925.530051 0.000110 BFGS: 126 09:54:07 -925.530051 0.000031 BFGS: 127 09:54:07 -925.530051 0.000016 BFGS: 128 09:54:07 -925.530051 0.000010 BFGS: 129 09:54:07 -925.530051 0.000005 BFGS: 130 09:54:07 -925.530051 0.000004 BFGS: 131 09:54:08 -925.530051 0.000003 BFGS: 132 09:54:08 -925.530051 0.000002 BFGS: 133 09:54:08 -925.530051 0.000002 BFGS: 134 09:54:08 -925.530051 0.000002 BFGS: 135 09:54:09 -925.530051 0.000001 BFGS: 136 09:54:09 -925.530051 0.000001 BFGS: 137 09:54:09 -925.530051 0.000001 BFGS: 138 09:54:09 -925.530051 0.000001 BFGS: 139 09:54:10 -925.530051 0.000000 BFGS: 140 09:54:10 -925.530051 0.000000 BFGS: 141 09:54:10 -925.530051 0.000000 BFGS: 142 09:54:10 -925.530051 0.000000 BFGS: 143 09:54:11 -925.530051 0.000000 BFGS: 144 09:54:11 -925.530051 0.000000 BFGS: 145 09:54:12 -925.530051 0.000000 BFGS: 146 09:54:12 -925.530051 0.000000 BFGS: 147 09:54:13 -925.530051 0.000000 BFGS: 148 09:54:13 -925.530051 0.000000 BFGS: 149 09:54:14 -925.530051 0.000000 BFGS: 150 09:54:14 -925.530051 0.000000 BFGS: 151 09:54:14 -925.530051 0.000000 BFGS: 152 09:54:15 -925.530051 0.000000 BFGS: 153 09:54:15 -925.530051 0.000000 BFGS: 154 09:54:15 -925.530051 0.000000 BFGS: 155 09:54:16 -925.530051 0.000000 BFGS: 156 09:54:16 -925.530051 0.000000 BFGS: 157 09:54:16 -925.530051 0.000000 Minimization converged after 157 steps. Maximum force component: 7.42557180804011e-09 eV/Angstrom Maximum stress component: 1.5919608477397854e-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 = [[2.08511850e-32 5.00000000e-01 7.18954250e-01] [5.00000000e-01 0.00000000e+00 2.81045750e-01] [8.34934881e-01 3.34934881e-01 4.41362873e-02] [1.65065119e-01 6.65065119e-01 4.41362873e-02] [3.34934881e-01 1.65065119e-01 9.55863713e-01] [6.65065119e-01 8.34934881e-01 9.55863713e-01] [5.98976556e-01 9.89765557e-02 7.54991106e-01] [4.01023444e-01 9.01023444e-01 7.54991106e-01] [9.89765557e-02 4.01023444e-01 2.45008894e-01] [9.01023444e-01 5.98976556e-01 2.45008894e-01] [1.99784496e-01 6.99784496e-01 5.43024494e-01] [8.00215504e-01 3.00215504e-01 5.43024494e-01] [6.99784496e-01 8.00215504e-01 4.56975506e-01] [3.00215504e-01 1.99784496e-01 4.56975506e-01] [3.42054595e-02 1.34285706e-01 2.80208294e-01] [9.65794541e-01 8.65714294e-01 2.80208294e-01] [1.34285706e-01 9.65794541e-01 7.19791706e-01] [8.65714294e-01 3.42054595e-02 7.19791706e-01] [4.65794541e-01 6.34285706e-01 7.19791706e-01] [5.34205459e-01 3.65714294e-01 7.19791706e-01] [3.65714294e-01 4.65794541e-01 2.80208294e-01] [6.34285706e-01 5.34205459e-01 2.80208294e-01] [7.65799203e-01 6.61957520e-02 2.19023420e-01] [2.34200797e-01 9.33804248e-01 2.19023420e-01] [6.61957520e-02 2.34200797e-01 7.80976580e-01] [9.33804248e-01 7.65799203e-01 7.80976580e-01] [7.34200797e-01 5.66195752e-01 7.80976580e-01] [2.65799203e-01 4.33804248e-01 7.80976580e-01] [4.33804248e-01 7.34200797e-01 2.19023420e-01] [5.66195752e-01 2.65799203e-01 2.19023420e-01]] cellpar = Cell([[11.508494398224535, 3.7103202327196736e-35, -8.751284298426195e-35], [-6.463544515371997e-35, 11.508494398224537, 9.368953796420205e-18], [6.4207604719344545e-34, 5.881221872223783e-18, 6.088690064265404]]) forces = [[-4.39971291e-43 -4.04816080e-27 -4.17216752e-09] [ 4.39971291e-43 4.03908220e-27 4.17216752e-09] [-1.19467499e-09 -1.19467499e-09 -1.28555530e-09] [ 1.19467499e-09 1.19467499e-09 -1.28555530e-09] [-1.19467499e-09 1.19467499e-09 1.28555530e-09] [ 1.19467499e-09 -1.19467499e-09 1.28555530e-09] [ 9.22719900e-10 9.22719900e-10 7.93518922e-10] [-9.22719900e-10 -9.22719900e-10 7.93518922e-10] [ 9.22719900e-10 -9.22719900e-10 -7.93518922e-10] [-9.22719900e-10 9.22719900e-10 -7.93518922e-10] [ 6.80942508e-10 6.80942508e-10 4.95435021e-09] [-6.80942508e-10 -6.80942508e-10 4.95435021e-09] [ 6.80942508e-10 -6.80942508e-10 -4.95435021e-09] [-6.80942508e-10 6.80942508e-10 -4.95435021e-09] [-1.46293588e-09 -7.42557181e-09 -2.68495227e-09] [ 1.46293588e-09 7.42557181e-09 -2.68495227e-09] [-7.42557181e-09 1.46293588e-09 2.68495227e-09] [ 7.42557181e-09 -1.46293588e-09 2.68495227e-09] [ 1.46293588e-09 -7.42557181e-09 2.68495227e-09] [-1.46293588e-09 7.42557181e-09 2.68495227e-09] [ 7.42557181e-09 1.46293588e-09 -2.68495227e-09] [-7.42557181e-09 -1.46293588e-09 -2.68495227e-09] [-2.77494578e-09 2.42904052e-09 -2.05385493e-09] [ 2.77494578e-09 -2.42904052e-09 -2.05385493e-09] [ 2.42904052e-09 2.77494578e-09 2.05385493e-09] [-2.42904052e-09 -2.77494578e-09 2.05385493e-09] [ 2.77494578e-09 2.42904052e-09 2.05385493e-09] [-2.77494578e-09 -2.42904052e-09 2.05385493e-09] [-2.42904052e-09 2.77494578e-09 -2.05385493e-09] [ 2.42904052e-09 -2.77494578e-09 -2.05385493e-09]] stress = [ 5.67757208e-11 5.67757208e-11 -1.59196085e-10 -9.70847303e-27 -1.06862233e-44 -5.95751120e-61] energy per atom = -30.851001709933154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0