element(s): ['P'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4783467', '2.6477103', '0.7708377'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0. 0.2708377]] spacegroup = 166 cell = [[3.4783, 0, 0], [-1.73915, 3.0122961619834, 0], [0, 0, 9.2097]] ========================================= Step Time Energy fmax BFGS: 0 16:07:27 -79.286584 20.510288 BFGS: 1 16:07:28 -82.372389 20.826674 BFGS: 2 16:07:28 -85.456060 20.558896 BFGS: 3 16:07:28 -88.520201 20.706188 BFGS: 4 16:07:28 -91.369892 20.581912 BFGS: 5 16:07:28 -94.548338 21.384858 BFGS: 6 16:07:28 -97.887768 22.349372 BFGS: 7 16:07:28 -101.423442 23.350036 BFGS: 8 16:07:28 -105.183894 24.479357 BFGS: 9 16:07:28 -109.163516 25.501728 BFGS: 10 16:07:28 -113.406763 26.529365 BFGS: 11 16:07:28 -117.895174 27.433037 BFGS: 12 16:07:29 -122.639218 28.201653 BFGS: 13 16:07:29 -127.559078 28.810811 BFGS: 14 16:07:29 -132.456161 29.013988 BFGS: 15 16:07:30 -137.213330 28.962389 BFGS: 16 16:07:30 -141.597408 28.914805 BFGS: 17 16:07:30 -145.722307 28.714952 BFGS: 18 16:07:30 -149.320518 28.153422 BFGS: 19 16:07:30 -152.839745 27.714848 BFGS: 20 16:07:31 -155.734238 26.674136 BFGS: 21 16:07:31 -158.526040 25.930608 BFGS: 22 16:07:31 -160.969689 25.123662 BFGS: 23 16:07:31 -163.272165 24.451355 BFGS: 24 16:07:31 -165.472808 23.690896 BFGS: 25 16:07:31 -167.635380 22.965515 BFGS: 26 16:07:31 -169.785632 22.201324 BFGS: 27 16:07:31 -171.937004 21.375847 BFGS: 28 16:07:31 -174.074157 20.418977 BFGS: 29 16:07:31 -176.206033 19.377356 BFGS: 30 16:07:31 -178.313508 18.175258 BFGS: 31 16:07:31 -180.398980 17.176769 BFGS: 32 16:07:31 -182.433916 22.857640 BFGS: 33 16:07:31 -184.411562 29.004621 BFGS: 34 16:07:31 -186.273522 35.898609 BFGS: 35 16:07:31 -188.016083 43.188885 BFGS: 36 16:07:31 -189.556370 51.581246 BFGS: 37 16:07:31 -190.917935 60.502799 BFGS: 38 16:07:31 -192.092027 70.199929 BFGS: 39 16:07:31 -193.195279 80.142083 BFGS: 40 16:07:31 -194.296852 90.373251 BFGS: 41 16:07:31 -195.300903 100.719969 BFGS: 42 16:07:32 -196.200382 111.440213 BFGS: 43 16:07:32 -197.037316 121.841955 BFGS: 44 16:07:32 -197.729970 132.270170 BFGS: 45 16:07:32 -198.224872 142.046208 BFGS: 46 16:07:32 -198.410380 146.319563 BFGS: 47 16:07:32 -198.554289 150.320873 BFGS: 48 16:07:32 -198.782229 152.271817 BFGS: 49 16:07:32 -200.158371 157.329899 BFGS: 50 16:07:32 -202.449501 157.234040 BFGS: 51 16:07:32 -205.865599 151.378932 BFGS: 52 16:07:32 -210.363419 141.321957 BFGS: 53 16:07:32 -215.572038 128.589316 BFGS: 54 16:07:32 -221.061951 114.623641 BFGS: 55 16:07:32 -226.365562 100.608776 BFGS: 56 16:07:33 -231.213308 87.186461 BFGS: 57 16:07:33 -235.486837 74.776981 BFGS: 58 16:07:33 -239.162466 63.235914 BFGS: 59 16:07:33 -242.266747 52.652938 BFGS: 60 16:07:33 -244.833442 42.992339 BFGS: 61 16:07:33 -246.905478 34.193467 BFGS: 62 16:07:33 -248.525360 26.194544 BFGS: 63 16:07:33 -249.734061 18.934415 BFGS: 64 16:07:33 -250.570109 12.354961 BFGS: 65 16:07:33 -251.069383 6.401900 BFGS: 66 16:07:33 -251.265204 1.025748 BFGS: 67 16:07:33 -251.270719 0.059104 BFGS: 68 16:07:33 -251.270739 0.011908 BFGS: 69 16:07:33 -251.270739 0.007483 BFGS: 70 16:07:33 -251.270740 0.000247 BFGS: 71 16:07:33 -251.270740 0.000023 BFGS: 72 16:07:34 -251.270740 0.000001 BFGS: 73 16:07:34 -251.270740 0.000000 BFGS: 74 16:07:34 -251.270740 0.000000 Minimization converged after 74 steps. Maximum force component: 1.4533051843261627e-09 eV/Angstrom Maximum stress component: 3.3541310484370217e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [1.68921811e-17 3.37843622e-17 7.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 6.66666667e-01 4.16666667e-01]] cellpar = Cell([[2.0810542628361914, 5.877283803439595e-16, 1.9476592519770482e-15], [-1.0405271314180955, 1.8022458582700365, 2.6935657538253578e-15], [3.102701970005478e-15, 3.759534576604714e-15, 10.195042141993428]]) forces = [[ 4.42290752e-25 5.35922364e-25 1.45330518e-09] [-4.42290707e-25 -5.35922286e-25 -1.45330518e-09] [ 4.42290798e-25 5.35922286e-25 1.45330518e-09] [-4.42290752e-25 -5.35922364e-25 -1.45330518e-09] [ 4.42290752e-25 5.35922364e-25 1.45330518e-09] [-4.42290752e-25 -5.35922364e-25 -1.45330518e-09]] stress = [-3.35413105e-10 -3.35413105e-10 -2.63859577e-10 6.60615996e-25 3.49023994e-25 -2.65430311e-25] energy per atom = -41.87845660611895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR2_166_c, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.