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 05:19:14 -96.463174 10.511454 BFGS: 1 05:19:14 -98.059473 10.504564 BFGS: 2 05:19:15 -99.625416 10.483991 BFGS: 3 05:19:16 -101.166760 10.442433 BFGS: 4 05:19:16 -102.687517 10.390300 BFGS: 5 05:19:17 -104.189195 10.318258 BFGS: 6 05:19:17 -105.673545 10.231496 BFGS: 7 05:19:18 -107.142077 10.134097 BFGS: 8 05:19:18 -108.595378 10.019197 BFGS: 9 05:19:19 -110.034345 9.891353 BFGS: 10 05:19:20 -111.460212 9.759234 BFGS: 11 05:19:20 -112.874486 9.607286 BFGS: 12 05:19:21 -114.277995 9.443996 BFGS: 13 05:19:21 -115.672393 9.270192 BFGS: 14 05:19:22 -117.060086 9.092387 BFGS: 15 05:19:23 -118.443167 8.899384 BFGS: 16 05:19:23 -119.822420 8.697942 BFGS: 17 05:19:24 -121.200347 8.496915 BFGS: 18 05:19:25 -122.577155 8.277730 BFGS: 19 05:19:25 -123.954909 8.065174 BFGS: 20 05:19:26 -125.333550 7.845338 BFGS: 21 05:19:27 -126.716483 7.608161 BFGS: 22 05:19:27 -128.097436 7.361639 BFGS: 23 05:19:28 -129.475959 7.089004 BFGS: 24 05:19:29 -130.849732 6.796704 BFGS: 25 05:19:29 -132.219754 6.494661 BFGS: 26 05:19:30 -133.583837 6.325092 BFGS: 27 05:19:31 -134.940723 6.873095 BFGS: 28 05:19:31 -136.291604 7.449089 BFGS: 29 05:19:32 -137.636052 8.048934 BFGS: 30 05:19:32 -138.973025 8.674848 BFGS: 31 05:19:33 -140.302113 9.326883 BFGS: 32 05:19:34 -141.621339 10.000113 BFGS: 33 05:19:35 -142.932873 10.701607 BFGS: 34 05:19:35 -144.234019 11.423152 BFGS: 35 05:19:36 -145.527900 12.171135 BFGS: 36 05:19:37 -146.813324 12.938199 BFGS: 37 05:19:37 -148.093696 13.727276 BFGS: 38 05:19:38 -149.366554 14.534178 BFGS: 39 05:19:39 -150.633753 15.369379 BFGS: 40 05:19:40 -151.889464 16.220316 BFGS: 41 05:19:41 -153.138919 17.091776 BFGS: 42 05:19:41 -154.370598 17.960311 BFGS: 43 05:19:42 -155.589495 18.853505 BFGS: 44 05:19:43 -156.781278 19.730602 BFGS: 45 05:19:44 -157.957993 20.630585 BFGS: 46 05:19:45 -159.097968 21.776619 BFGS: 47 05:19:45 -160.221682 23.810009 BFGS: 48 05:19:46 -161.306220 25.713917 BFGS: 49 05:19:47 -162.374013 27.834432 BFGS: 50 05:19:48 -163.411811 29.872669 BFGS: 51 05:19:48 -164.436646 32.037633 BFGS: 52 05:19:49 -165.444750 34.170083 BFGS: 53 05:19:50 -166.445052 36.381056 BFGS: 54 05:19:51 -167.435158 38.594960 BFGS: 55 05:19:52 -168.416779 40.861859 BFGS: 56 05:19:53 -169.387731 43.132283 BFGS: 57 05:19:54 -170.346148 45.423233 BFGS: 58 05:19:54 -171.288635 47.709378 BFGS: 59 05:19:55 -172.210365 49.996083 BFGS: 60 05:19:57 -173.104350 52.259695 BFGS: 61 05:19:57 -173.963815 54.488052 BFGS: 62 05:19:58 -174.781130 56.663378 BFGS: 63 05:19:59 -175.547680 58.758412 BFGS: 64 05:20:00 -176.261470 60.752954 BFGS: 65 05:20:01 -176.920341 62.589768 BFGS: 66 05:20:02 -177.540844 64.206115 BFGS: 67 05:20:03 -178.151182 65.585576 BFGS: 68 05:20:04 -178.837324 66.316937 BFGS: 69 05:20:04 -179.753142 66.743598 BFGS: 70 05:20:05 -181.118116 65.450321 BFGS: 71 05:20:07 -183.361431 63.288572 BFGS: 72 05:20:08 -185.660546 59.764672 BFGS: 73 05:20:08 -188.430724 56.140617 BFGS: 74 05:20:09 -191.244761 52.028902 BFGS: 75 05:20:10 -194.323449 47.968614 BFGS: 76 05:20:11 -197.368769 43.798310 BFGS: 77 05:20:12 -200.464198 39.750360 BFGS: 78 05:20:13 -203.459420 35.772530 BFGS: 79 05:20:14 -206.369035 31.930237 BFGS: 80 05:20:15 -209.132809 28.216783 BFGS: 81 05:20:16 -211.742848 24.665443 BFGS: 82 05:20:17 -214.173583 21.266264 BFGS: 83 05:20:18 -216.418062 18.403990 BFGS: 84 05:20:18 -218.466654 16.666118 BFGS: 85 05:20:19 -220.313316 14.905667 BFGS: 86 05:20:20 -221.953836 13.122711 BFGS: 87 05:20:21 -223.382814 11.305484 BFGS: 88 05:20:22 -224.589703 9.436101 BFGS: 89 05:20:22 -225.566197 7.477840 BFGS: 90 05:20:23 -226.294774 5.365965 BFGS: 91 05:20:24 -226.746351 2.964139 BFGS: 92 05:20:25 -226.868138 1.825275 BFGS: 93 05:20:26 -226.887411 1.667353 BFGS: 94 05:20:26 -226.923696 0.797808 BFGS: 95 05:20:27 -226.931814 0.346425 BFGS: 96 05:20:28 -226.934806 0.223594 BFGS: 97 05:20:29 -226.936517 0.248838 BFGS: 98 05:20:29 -226.939364 0.221298 BFGS: 99 05:20:30 -226.940783 0.128675 BFGS: 100 05:20:31 -226.941493 0.054338 BFGS: 101 05:20:32 -226.941766 0.045043 BFGS: 102 05:20:33 -226.941871 0.021146 BFGS: 103 05:20:33 -226.941887 0.005501 BFGS: 104 05:20:34 -226.941888 0.000595 BFGS: 105 05:20:35 -226.941888 0.000037 BFGS: 106 05:20:36 -226.941888 0.000006 BFGS: 107 05:20:36 -226.941888 0.000003 BFGS: 108 05:20:37 -226.941888 0.000002 BFGS: 109 05:20:38 -226.941888 0.000001 BFGS: 110 05:20:39 -226.941888 0.000000 BFGS: 111 05:20:40 -226.941888 0.000000 BFGS: 112 05:20:40 -226.941888 0.000000 BFGS: 113 05:20:41 -226.941888 0.000000 BFGS: 114 05:20:42 -226.941888 0.000000 BFGS: 115 05:20:42 -226.941888 0.000000 BFGS: 116 05:20:43 -226.941888 0.000000 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. Skipping parameter set 0 because of error while adding or validating property: [Errno 12] Cannot allocate memory No parameter sets in this group successfully added a property instance. Skipping this group.