element(s): ['Ge'] AFLOW prototype label: A_tP12_96_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0055', '1.1783199', '0.088509566', '0.1717905', '0.37026802', '0.25483325'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.08850957 0.08850957 0. ] [0.1717905 0.37026802 0.25483325]] spacegroup = 96 cell = [[6.0055, 0, 0], [0, 6.0055, 0], [0, 0, 7.0764]] ========================================= Step Time Energy fmax BFGS: 0 17:26:42 -96.463174 10.5115 BFGS: 1 17:26:42 -98.059473 10.5046 BFGS: 2 17:26:42 -99.625416 10.4840 BFGS: 3 17:26:42 -101.166760 10.4424 BFGS: 4 17:26:42 -102.687517 10.3903 BFGS: 5 17:26:42 -104.189195 10.3183 BFGS: 6 17:26:42 -105.673545 10.2315 BFGS: 7 17:26:42 -107.142077 10.1341 BFGS: 8 17:26:42 -108.595378 10.0192 BFGS: 9 17:26:42 -110.034345 9.8914 BFGS: 10 17:26:42 -111.460212 9.7592 BFGS: 11 17:26:42 -112.874486 9.6073 BFGS: 12 17:26:42 -114.277995 9.4440 BFGS: 13 17:26:42 -115.672393 9.2702 BFGS: 14 17:26:42 -117.060086 9.0924 BFGS: 15 17:26:42 -118.443167 8.8994 BFGS: 16 17:26:42 -119.822420 8.6979 BFGS: 17 17:26:42 -121.200347 8.4969 BFGS: 18 17:26:42 -122.577155 8.2777 BFGS: 19 17:26:42 -123.954909 8.0652 BFGS: 20 17:26:42 -125.333550 7.8453 BFGS: 21 17:26:42 -126.716483 7.6082 BFGS: 22 17:26:42 -128.097436 7.3616 BFGS: 23 17:26:42 -129.475959 7.0890 BFGS: 24 17:26:42 -130.849732 6.7967 BFGS: 25 17:26:42 -132.219754 6.4947 BFGS: 26 17:26:42 -133.583837 6.3251 BFGS: 27 17:26:42 -134.940723 6.8731 BFGS: 28 17:26:42 -136.291604 7.4491 BFGS: 29 17:26:42 -137.636052 8.0489 BFGS: 30 17:26:42 -138.973025 8.6748 BFGS: 31 17:26:42 -140.302113 9.3269 BFGS: 32 17:26:42 -141.621339 10.0001 BFGS: 33 17:26:42 -142.932873 10.7016 BFGS: 34 17:26:42 -144.234019 11.4232 BFGS: 35 17:26:42 -145.527900 12.1711 BFGS: 36 17:26:42 -146.813324 12.9382 BFGS: 37 17:26:42 -148.093696 13.7273 BFGS: 38 17:26:43 -149.366554 14.5342 BFGS: 39 17:26:43 -150.633753 15.3694 BFGS: 40 17:26:43 -151.889464 16.2203 BFGS: 41 17:26:43 -153.138919 17.0918 BFGS: 42 17:26:43 -154.370598 17.9603 BFGS: 43 17:26:43 -155.589495 18.8535 BFGS: 44 17:26:43 -156.781278 19.7306 BFGS: 45 17:26:43 -157.957993 20.6306 BFGS: 46 17:26:43 -159.097968 21.7766 BFGS: 47 17:26:43 -160.221682 23.8100 BFGS: 48 17:26:43 -161.306220 25.7139 BFGS: 49 17:26:43 -162.374013 27.8344 BFGS: 50 17:26:43 -163.411811 29.8727 BFGS: 51 17:26:43 -164.436646 32.0376 BFGS: 52 17:26:43 -165.444750 34.1701 BFGS: 53 17:26:43 -166.445052 36.3811 BFGS: 54 17:26:43 -167.435158 38.5950 BFGS: 55 17:26:43 -168.416779 40.8619 BFGS: 56 17:26:43 -169.387731 43.1323 BFGS: 57 17:26:43 -170.346148 45.4232 BFGS: 58 17:26:43 -171.288635 47.7094 BFGS: 59 17:26:43 -172.210365 49.9961 BFGS: 60 17:26:43 -173.104350 52.2597 BFGS: 61 17:26:43 -173.963815 54.4881 BFGS: 62 17:26:43 -174.781130 56.6634 BFGS: 63 17:26:43 -175.547680 58.7584 BFGS: 64 17:26:43 -176.261470 60.7530 BFGS: 65 17:26:43 -176.920341 62.5898 BFGS: 66 17:26:43 -177.540844 64.2061 BFGS: 67 17:26:43 -178.151182 65.5856 BFGS: 68 17:26:43 -178.837324 66.3169 BFGS: 69 17:26:43 -179.753142 66.7436 BFGS: 70 17:26:43 -181.118116 65.4503 BFGS: 71 17:26:43 -183.361431 63.2886 BFGS: 72 17:26:43 -185.660546 59.7647 BFGS: 73 17:26:43 -188.430724 56.1406 BFGS: 74 17:26:43 -191.244761 52.0289 BFGS: 75 17:26:43 -194.323449 47.9686 BFGS: 76 17:26:43 -197.368769 43.7983 BFGS: 77 17:26:43 -200.464198 39.7504 BFGS: 78 17:26:43 -203.459420 35.7725 BFGS: 79 17:26:43 -206.369035 31.9302 BFGS: 80 17:26:43 -209.132809 28.2168 BFGS: 81 17:26:43 -211.742848 24.6654 BFGS: 82 17:26:43 -214.173583 21.2663 BFGS: 83 17:26:43 -216.418062 18.4040 BFGS: 84 17:26:43 -218.466654 16.6661 BFGS: 85 17:26:43 -220.313316 14.9057 BFGS: 86 17:26:44 -221.953836 13.1227 BFGS: 87 17:26:44 -223.382814 11.3055 BFGS: 88 17:26:44 -224.589703 9.4361 BFGS: 89 17:26:44 -225.566197 7.4778 BFGS: 90 17:26:44 -226.294774 5.3660 BFGS: 91 17:26:44 -226.746351 2.9641 BFGS: 92 17:26:44 -226.868138 1.8253 BFGS: 93 17:26:44 -226.887411 1.6674 BFGS: 94 17:26:44 -226.923696 0.7978 BFGS: 95 17:26:44 -226.931814 0.3464 BFGS: 96 17:26:44 -226.934806 0.2236 BFGS: 97 17:26:44 -226.936517 0.2488 BFGS: 98 17:26:44 -226.939364 0.2213 BFGS: 99 17:26:44 -226.940783 0.1287 BFGS: 100 17:26:44 -226.941493 0.0543 BFGS: 101 17:26:44 -226.941766 0.0450 BFGS: 102 17:26:44 -226.941871 0.0211 BFGS: 103 17:26:44 -226.941887 0.0055 BFGS: 104 17:26:44 -226.941888 0.0006 BFGS: 105 17:26:44 -226.941888 0.0000 BFGS: 106 17:26:44 -226.941888 0.0000 BFGS: 107 17:26:44 -226.941888 0.0000 BFGS: 108 17:26:44 -226.941888 0.0000 BFGS: 109 17:26:44 -226.941888 0.0000 BFGS: 110 17:26:44 -226.941888 0.0000 BFGS: 111 17:26:44 -226.941888 0.0000 BFGS: 112 17:26:44 -226.941888 0.0000 BFGS: 113 17:26:44 -226.941888 0.0000 BFGS: 114 17:26:44 -226.941888 0.0000 BFGS: 115 17:26:44 -226.941888 0.0000 BFGS: 116 17:26:44 -226.941888 0.0000 Minimization converged after 116 steps. Maximum force component: 3.2081216956075436e-09 eV/Angstrom Maximum stress component: 5.788211883546966e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.14253255 0.14253255 0. ] [0.85746745 0.85746745 0.5 ] [0.35746745 0.64253255 0.75 ] [0.64253255 0.35746745 0.25 ] [0.14131868 0.25059137 0.33717252] [0.85868132 0.74940863 0.83717252] [0.24940863 0.64131868 0.08717252] [0.75059137 0.35868132 0.58717252] [0.35868132 0.75059137 0.41282748] [0.64131868 0.24940863 0.91282748] [0.25059137 0.14131868 0.66282748] [0.74940863 0.85868132 0.16282748]] cellpar = Cell([[4.260088343261119, -1.6969442205517013e-35, 4.3592168745577476e-36], [1.5931583990381175e-34, 4.260088343261135, 2.642911539312793e-17], [9.92413477859844e-35, 2.6497807940454172e-17, 6.70302738639253]]) forces = [[-2.82204685e-09 -2.82204685e-09 -1.75129533e-26] [ 2.82204685e-09 2.82204685e-09 1.75076656e-26] [ 2.82204685e-09 -2.82204685e-09 -1.75182411e-26] [-2.82204685e-09 2.82204685e-09 1.75076656e-26] [-2.45594014e-09 -5.71607759e-10 3.20812170e-09] [ 2.45594014e-09 5.71607759e-10 3.20812170e-09] [ 5.71607759e-10 -2.45594014e-09 3.20812170e-09] [-5.71607759e-10 2.45594014e-09 3.20812170e-09] [ 2.45594014e-09 -5.71607759e-10 -3.20812170e-09] [-2.45594014e-09 5.71607759e-10 -3.20812170e-09] [-5.71607759e-10 -2.45594014e-09 -3.20812170e-09] [ 5.71607759e-10 2.45594014e-09 -3.20812170e-09]] stress = [ 5.78821188e-10 5.78821188e-10 -2.84174809e-10 2.83284062e-26 -1.89859740e-44 3.60295195e-60] energy per atom = -18.91182399783541 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0