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 16:37:29 -96.463174 10.511454 BFGS: 1 16:37:29 -98.059473 10.504564 BFGS: 2 16:37:29 -99.625416 10.483991 BFGS: 3 16:37:29 -101.166760 10.442433 BFGS: 4 16:37:29 -102.687517 10.390300 BFGS: 5 16:37:29 -104.189195 10.318258 BFGS: 6 16:37:30 -105.673545 10.231496 BFGS: 7 16:37:30 -107.142077 10.134097 BFGS: 8 16:37:30 -108.595378 10.019197 BFGS: 9 16:37:30 -110.034345 9.891353 BFGS: 10 16:37:30 -111.460212 9.759234 BFGS: 11 16:37:30 -112.874486 9.607286 BFGS: 12 16:37:30 -114.277995 9.443996 BFGS: 13 16:37:30 -115.672393 9.270192 BFGS: 14 16:37:30 -117.060086 9.092387 BFGS: 15 16:37:30 -118.443167 8.899384 BFGS: 16 16:37:30 -119.822420 8.697942 BFGS: 17 16:37:30 -121.200347 8.496915 BFGS: 18 16:37:30 -122.577155 8.277730 BFGS: 19 16:37:30 -123.954909 8.065174 BFGS: 20 16:37:30 -125.333550 7.845338 BFGS: 21 16:37:30 -126.716483 7.608161 BFGS: 22 16:37:30 -128.097436 7.361639 BFGS: 23 16:37:30 -129.475959 7.089004 BFGS: 24 16:37:30 -130.849732 6.796704 BFGS: 25 16:37:30 -132.219754 6.494661 BFGS: 26 16:37:30 -133.583837 6.325092 BFGS: 27 16:37:30 -134.940723 6.873095 BFGS: 28 16:37:30 -136.291604 7.449089 BFGS: 29 16:37:30 -137.636052 8.048934 BFGS: 30 16:37:30 -138.973025 8.674848 BFGS: 31 16:37:30 -140.302113 9.326883 BFGS: 32 16:37:30 -141.621339 10.000113 BFGS: 33 16:37:30 -142.932873 10.701607 BFGS: 34 16:37:30 -144.234019 11.423152 BFGS: 35 16:37:30 -145.527900 12.171135 BFGS: 36 16:37:30 -146.813324 12.938199 BFGS: 37 16:37:30 -148.093696 13.727276 BFGS: 38 16:37:30 -149.366554 14.534178 BFGS: 39 16:37:30 -150.633753 15.369379 BFGS: 40 16:37:30 -151.889464 16.220316 BFGS: 41 16:37:30 -153.138919 17.091776 BFGS: 42 16:37:30 -154.370598 17.960311 BFGS: 43 16:37:30 -155.589495 18.853505 BFGS: 44 16:37:30 -156.781278 19.730602 BFGS: 45 16:37:30 -157.957993 20.630585 BFGS: 46 16:37:30 -159.097968 21.776619 BFGS: 47 16:37:30 -160.221682 23.810009 BFGS: 48 16:37:30 -161.306220 25.713917 BFGS: 49 16:37:30 -162.374013 27.834432 BFGS: 50 16:37:30 -163.411811 29.872669 BFGS: 51 16:37:30 -164.436646 32.037633 BFGS: 52 16:37:31 -165.444750 34.170083 BFGS: 53 16:37:31 -166.445052 36.381056 BFGS: 54 16:37:31 -167.435158 38.594960 BFGS: 55 16:37:31 -168.416779 40.861859 BFGS: 56 16:37:31 -169.387731 43.132283 BFGS: 57 16:37:31 -170.346148 45.423233 BFGS: 58 16:37:31 -171.288635 47.709378 BFGS: 59 16:37:31 -172.210365 49.996083 BFGS: 60 16:37:31 -173.104350 52.259695 BFGS: 61 16:37:31 -173.963815 54.488052 BFGS: 62 16:37:31 -174.781130 56.663378 BFGS: 63 16:37:31 -175.547680 58.758412 BFGS: 64 16:37:31 -176.261470 60.752954 BFGS: 65 16:37:32 -176.920341 62.589768 BFGS: 66 16:37:32 -177.540844 64.206115 BFGS: 67 16:37:32 -178.151182 65.585576 BFGS: 68 16:37:32 -178.837324 66.316937 BFGS: 69 16:37:32 -179.753142 66.743598 BFGS: 70 16:37:32 -181.118116 65.450321 BFGS: 71 16:37:32 -183.361431 63.288572 BFGS: 72 16:37:32 -185.660546 59.764672 BFGS: 73 16:37:32 -188.430724 56.140617 BFGS: 74 16:37:32 -191.244761 52.028902 BFGS: 75 16:37:32 -194.323449 47.968614 BFGS: 76 16:37:32 -197.368769 43.798310 BFGS: 77 16:37:32 -200.464198 39.750360 BFGS: 78 16:37:32 -203.459420 35.772530 BFGS: 79 16:37:32 -206.369035 31.930237 BFGS: 80 16:37:32 -209.132809 28.216783 BFGS: 81 16:37:33 -211.742848 24.665443 BFGS: 82 16:37:33 -214.173583 21.266264 BFGS: 83 16:37:33 -216.418062 18.403990 BFGS: 84 16:37:33 -218.466654 16.666118 BFGS: 85 16:37:33 -220.313316 14.905667 BFGS: 86 16:37:33 -221.953836 13.122711 BFGS: 87 16:37:33 -223.382814 11.305484 BFGS: 88 16:37:33 -224.589703 9.436101 BFGS: 89 16:37:33 -225.566197 7.477840 BFGS: 90 16:37:34 -226.294774 5.365965 BFGS: 91 16:37:34 -226.746351 2.964139 BFGS: 92 16:37:34 -226.868138 1.825275 BFGS: 93 16:37:34 -226.887411 1.667353 BFGS: 94 16:37:34 -226.923696 0.797808 BFGS: 95 16:37:34 -226.931814 0.346425 BFGS: 96 16:37:34 -226.934806 0.223594 BFGS: 97 16:37:34 -226.936517 0.248838 BFGS: 98 16:37:34 -226.939364 0.221298 BFGS: 99 16:37:34 -226.940783 0.128675 BFGS: 100 16:37:35 -226.941493 0.054338 BFGS: 101 16:37:35 -226.941766 0.045043 BFGS: 102 16:37:35 -226.941871 0.021146 BFGS: 103 16:37:35 -226.941887 0.005501 BFGS: 104 16:37:35 -226.941888 0.000595 BFGS: 105 16:37:35 -226.941888 0.000037 BFGS: 106 16:37:35 -226.941888 0.000006 BFGS: 107 16:37:36 -226.941888 0.000003 BFGS: 108 16:37:36 -226.941888 0.000002 BFGS: 109 16:37:36 -226.941888 0.000001 BFGS: 110 16:37:36 -226.941888 0.000000 BFGS: 111 16:37:36 -226.941888 0.000000 BFGS: 112 16:37:36 -226.941888 0.000000 BFGS: 113 16:37:36 -226.941888 0.000000 BFGS: 114 16:37:37 -226.941888 0.000000 BFGS: 115 16:37:37 -226.941888 0.000000 BFGS: 116 16:37:37 -226.941888 0.000000 Minimization converged after 116 steps. Maximum force component: 3.2080460495310923e-09 eV/Angstrom Maximum stress component: 5.788113735388929e-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([[4.260088343261123, -7.609247003607246e-35, -4.2614554007692854e-36], [-3.696805517377115e-35, 4.260088343261128, -2.1999289165718686e-18], [-5.314903229304748e-35, -1.660875788116318e-19, 6.703027386392533]]) forces = [[-2.82199399e-09 -2.82199399e-09 1.49959253e-27] [ 2.82199399e-09 2.82199399e-09 -1.47315375e-27] [ 2.82199399e-09 -2.82199399e-09 1.46786599e-27] [-2.82199399e-09 2.82199399e-09 -1.45729048e-27] [-2.45591547e-09 -5.71596182e-10 3.20804605e-09] [ 2.45591547e-09 5.71596182e-10 3.20804605e-09] [ 5.71596182e-10 -2.45591547e-09 3.20804605e-09] [-5.71596182e-10 2.45591547e-09 3.20804605e-09] [ 2.45591547e-09 -5.71596182e-10 -3.20804605e-09] [-2.45591547e-09 5.71596182e-10 -3.20804605e-09] [-5.71596182e-10 -2.45591547e-09 -3.20804605e-09] [ 5.71596182e-10 2.45591547e-09 -3.20804605e-09]] stress = [ 5.78811374e-10 5.78811374e-10 -2.84167781e-10 3.68773828e-26 1.72659648e-32 -8.17660631e-49] energy per atom = -18.911823997835437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0