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 17:42:10 -12.969168 264.9438 BFGS: 1 17:42:10 -58.881894 260.4927 BFGS: 2 17:42:10 -88.775837 252.6176 BFGS: 3 17:42:10 -114.306184 244.4796 BFGS: 4 17:42:10 -137.972790 236.7893 BFGS: 5 17:42:10 -162.369643 229.5110 BFGS: 6 17:42:10 -194.040731 222.7087 BFGS: 7 17:42:10 -225.782428 216.0527 BFGS: 8 17:42:10 -253.581346 209.4690 BFGS: 9 17:42:10 -278.636093 203.1093 BFGS: 10 17:42:10 -302.817731 197.5439 BFGS: 11 17:42:10 -327.961431 191.2907 BFGS: 12 17:42:10 -352.517488 185.3903 BFGS: 13 17:42:10 -376.993911 179.0456 BFGS: 14 17:42:10 -402.440449 172.4240 BFGS: 15 17:42:10 -428.670963 165.0845 BFGS: 16 17:42:10 -453.015769 158.0829 BFGS: 17 17:42:10 -474.287585 151.9128 BFGS: 18 17:42:10 -492.350795 146.8313 BFGS: 19 17:42:10 -507.891398 142.5998 BFGS: 20 17:42:10 -521.596409 139.0557 BFGS: 21 17:42:10 -534.021746 135.9236 BFGS: 22 17:42:10 -545.549123 133.1430 BFGS: 23 17:42:10 -556.418424 130.5300 BFGS: 24 17:42:10 -566.857551 128.1179 BFGS: 25 17:42:10 -576.919152 125.7365 BFGS: 26 17:42:10 -586.805791 123.4945 BFGS: 27 17:42:10 -596.456084 121.1732 BFGS: 28 17:42:10 -606.048906 119.0012 BFGS: 29 17:42:10 -615.473237 116.7145 BFGS: 30 17:42:10 -624.909147 114.4910 BFGS: 31 17:42:10 -634.261470 112.1739 BFGS: 32 17:42:10 -643.620174 109.8909 BFGS: 33 17:42:10 -652.952994 107.5213 BFGS: 34 17:42:10 -662.273279 105.1643 BFGS: 35 17:42:10 -671.585341 102.7214 BFGS: 36 17:42:10 -680.870027 100.2875 BFGS: 37 17:42:10 -690.134374 97.7876 BFGS: 38 17:42:10 -699.362494 95.2864 BFGS: 39 17:42:10 -708.548945 92.7322 BFGS: 40 17:42:10 -717.684582 90.1629 BFGS: 41 17:42:10 -726.758090 87.5563 BFGS: 42 17:42:11 -735.750486 84.9441 BFGS: 43 17:42:11 -744.652386 82.3063 BFGS: 44 17:42:11 -753.449421 79.6578 BFGS: 45 17:42:11 -762.135720 76.9947 BFGS: 46 17:42:11 -770.692431 74.3309 BFGS: 47 17:42:11 -779.113717 71.6597 BFGS: 48 17:42:11 -787.384641 68.9914 BFGS: 49 17:42:11 -795.498870 66.3235 BFGS: 50 17:42:11 -803.443203 63.6580 BFGS: 51 17:42:11 -811.208584 61.0026 BFGS: 52 17:42:11 -818.782025 58.3527 BFGS: 53 17:42:11 -826.156858 55.7176 BFGS: 54 17:42:11 -833.100600 53.1817 BFGS: 55 17:42:11 -839.558603 50.7718 BFGS: 56 17:42:11 -845.578736 48.4686 BFGS: 57 17:42:11 -851.192601 46.2745 BFGS: 58 17:42:11 -856.436940 44.1746 BFGS: 59 17:42:11 -861.336067 42.1633 BFGS: 60 17:42:11 -865.916187 40.2376 BFGS: 61 17:42:11 -870.199764 38.3907 BFGS: 62 17:42:11 -874.208430 36.6221 BFGS: 63 17:42:11 -877.961476 34.9185 BFGS: 64 17:42:11 -881.479103 33.2856 BFGS: 65 17:42:11 -884.771873 31.7196 BFGS: 66 17:42:11 -887.851742 30.2082 BFGS: 67 17:42:11 -890.735830 28.7478 BFGS: 68 17:42:11 -893.437472 27.3484 BFGS: 69 17:42:11 -895.968347 25.9909 BFGS: 70 17:42:11 -898.338451 24.6871 BFGS: 71 17:42:11 -900.557972 23.4248 BFGS: 72 17:42:11 -902.631954 22.2030 BFGS: 73 17:42:11 -904.569643 21.0304 BFGS: 74 17:42:11 -906.377889 19.8940 BFGS: 75 17:42:11 -908.064956 18.7969 BFGS: 76 17:42:11 -909.637533 17.7341 BFGS: 77 17:42:11 -911.101513 16.7015 BFGS: 78 17:42:11 -912.463376 15.7128 BFGS: 79 17:42:11 -913.727943 14.7557 BFGS: 80 17:42:11 -914.901043 13.8198 BFGS: 81 17:42:11 -915.987118 12.9143 BFGS: 82 17:42:11 -916.991284 12.0415 BFGS: 83 17:42:11 -917.916369 11.1914 BFGS: 84 17:42:11 -918.767351 10.3726 BFGS: 85 17:42:11 -919.548567 9.5807 BFGS: 86 17:42:11 -920.262587 8.8076 BFGS: 87 17:42:11 -920.913565 8.0594 BFGS: 88 17:42:11 -921.504718 7.3360 BFGS: 89 17:42:11 -922.039282 6.6350 BFGS: 90 17:42:11 -922.520215 5.9567 BFGS: 91 17:42:11 -922.950485 5.3006 BFGS: 92 17:42:11 -923.333047 4.6687 BFGS: 93 17:42:11 -923.670552 4.0558 BFGS: 94 17:42:11 -923.965842 3.4644 BFGS: 95 17:42:11 -924.221775 2.8996 BFGS: 96 17:42:11 -924.440878 2.3545 BFGS: 97 17:42:12 -924.626120 1.8369 BFGS: 98 17:42:12 -924.780291 1.3340 BFGS: 99 17:42:12 -924.906420 1.1423 BFGS: 100 17:42:12 -925.007497 1.0309 BFGS: 101 17:42:12 -925.087294 1.2011 BFGS: 102 17:42:12 -925.151095 1.3811 BFGS: 103 17:42:12 -925.203497 1.5100 BFGS: 104 17:42:12 -925.253175 1.5650 BFGS: 105 17:42:12 -925.310231 1.5061 BFGS: 106 17:42:12 -925.388532 1.2727 BFGS: 107 17:42:12 -925.467416 0.9595 BFGS: 108 17:42:12 -925.512217 0.4069 BFGS: 109 17:42:12 -925.526692 0.1639 BFGS: 110 17:42:12 -925.528769 0.1114 BFGS: 111 17:42:12 -925.529369 0.0678 BFGS: 112 17:42:12 -925.529779 0.0480 BFGS: 113 17:42:12 -925.529953 0.0393 BFGS: 114 17:42:12 -925.530011 0.0246 BFGS: 115 17:42:12 -925.530041 0.0121 BFGS: 116 17:42:12 -925.530049 0.0055 BFGS: 117 17:42:12 -925.530050 0.0053 BFGS: 118 17:42:12 -925.530051 0.0043 BFGS: 119 17:42:12 -925.530051 0.0031 BFGS: 120 17:42:12 -925.530051 0.0019 BFGS: 121 17:42:12 -925.530051 0.0012 BFGS: 122 17:42:12 -925.530051 0.0009 BFGS: 123 17:42:12 -925.530051 0.0006 BFGS: 124 17:42:12 -925.530051 0.0003 BFGS: 125 17:42:12 -925.530051 0.0001 BFGS: 126 17:42:12 -925.530051 0.0000 BFGS: 127 17:42:12 -925.530051 0.0000 BFGS: 128 17:42:12 -925.530051 0.0000 BFGS: 129 17:42:12 -925.530051 0.0000 BFGS: 130 17:42:12 -925.530051 0.0000 BFGS: 131 17:42:12 -925.530051 0.0000 BFGS: 132 17:42:12 -925.530051 0.0000 BFGS: 133 17:42:12 -925.530051 0.0000 BFGS: 134 17:42:12 -925.530051 0.0000 BFGS: 135 17:42:12 -925.530051 0.0000 BFGS: 136 17:42:12 -925.530051 0.0000 BFGS: 137 17:42:12 -925.530051 0.0000 BFGS: 138 17:42:12 -925.530051 0.0000 BFGS: 139 17:42:12 -925.530051 0.0000 BFGS: 140 17:42:12 -925.530051 0.0000 BFGS: 141 17:42:12 -925.530051 0.0000 BFGS: 142 17:42:12 -925.530051 0.0000 BFGS: 143 17:42:12 -925.530051 0.0000 BFGS: 144 17:42:12 -925.530051 0.0000 BFGS: 145 17:42:12 -925.530051 0.0000 BFGS: 146 17:42:12 -925.530051 0.0000 BFGS: 147 17:42:12 -925.530051 0.0000 BFGS: 148 17:42:12 -925.530051 0.0000 BFGS: 149 17:42:12 -925.530051 0.0000 BFGS: 150 17:42:12 -925.530051 0.0000 BFGS: 151 17:42:12 -925.530051 0.0000 BFGS: 152 17:42:12 -925.530051 0.0000 BFGS: 153 17:42:12 -925.530051 0.0000 BFGS: 154 17:42:12 -925.530051 0.0000 BFGS: 155 17:42:13 -925.530051 0.0000 BFGS: 156 17:42:13 -925.530051 0.0000 BFGS: 157 17:42:13 -925.530051 0.0000 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