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 15:58:30 -79.286584 20.5103 BFGS: 1 15:58:30 -82.372389 20.8267 BFGS: 2 15:58:30 -85.456060 20.5589 BFGS: 3 15:58:30 -88.520201 20.7062 BFGS: 4 15:58:30 -91.369892 20.5819 BFGS: 5 15:58:30 -94.548338 21.3849 BFGS: 6 15:58:30 -97.887768 22.3494 BFGS: 7 15:58:30 -101.423442 23.3500 BFGS: 8 15:58:30 -105.183894 24.4794 BFGS: 9 15:58:30 -109.163516 25.5017 BFGS: 10 15:58:30 -113.406763 26.5294 BFGS: 11 15:58:30 -117.895174 27.4330 BFGS: 12 15:58:30 -122.639218 28.2017 BFGS: 13 15:58:30 -127.559078 28.8108 BFGS: 14 15:58:30 -132.456161 29.0140 BFGS: 15 15:58:30 -137.213330 28.9624 BFGS: 16 15:58:30 -141.597408 28.9148 BFGS: 17 15:58:30 -145.722307 28.7150 BFGS: 18 15:58:30 -149.320518 28.1534 BFGS: 19 15:58:30 -152.839745 27.7148 BFGS: 20 15:58:31 -155.734238 26.6741 BFGS: 21 15:58:31 -158.526040 25.9306 BFGS: 22 15:58:31 -160.969689 25.1237 BFGS: 23 15:58:31 -163.272165 24.4514 BFGS: 24 15:58:31 -165.472808 23.6909 BFGS: 25 15:58:31 -167.635380 22.9655 BFGS: 26 15:58:31 -169.785632 22.2013 BFGS: 27 15:58:31 -171.937004 21.3758 BFGS: 28 15:58:31 -174.074157 20.4190 BFGS: 29 15:58:31 -176.206033 19.3774 BFGS: 30 15:58:31 -178.313508 18.1753 BFGS: 31 15:58:31 -180.398980 17.1768 BFGS: 32 15:58:31 -182.433916 22.8576 BFGS: 33 15:58:31 -184.411562 29.0046 BFGS: 34 15:58:31 -186.273522 35.8986 BFGS: 35 15:58:31 -188.016083 43.1889 BFGS: 36 15:58:31 -189.556370 51.5812 BFGS: 37 15:58:31 -190.917935 60.5028 BFGS: 38 15:58:31 -192.092027 70.1999 BFGS: 39 15:58:31 -193.195279 80.1421 BFGS: 40 15:58:31 -194.296852 90.3733 BFGS: 41 15:58:31 -195.300903 100.7200 BFGS: 42 15:58:31 -196.200382 111.4402 BFGS: 43 15:58:31 -197.037316 121.8420 BFGS: 44 15:58:31 -197.729970 132.2702 BFGS: 45 15:58:31 -198.224872 142.0462 BFGS: 46 15:58:31 -198.410380 146.3196 BFGS: 47 15:58:32 -198.554289 150.3209 BFGS: 48 15:58:32 -198.782229 152.2718 BFGS: 49 15:58:32 -200.158371 157.3299 BFGS: 50 15:58:32 -202.449501 157.2340 BFGS: 51 15:58:32 -205.865599 151.3789 BFGS: 52 15:58:32 -210.363419 141.3220 BFGS: 53 15:58:32 -215.572038 128.5893 BFGS: 54 15:58:32 -221.061951 114.6236 BFGS: 55 15:58:32 -226.365562 100.6088 BFGS: 56 15:58:32 -231.213308 87.1865 BFGS: 57 15:58:32 -235.486837 74.7770 BFGS: 58 15:58:32 -239.162466 63.2359 BFGS: 59 15:58:32 -242.266747 52.6529 BFGS: 60 15:58:32 -244.833442 42.9923 BFGS: 61 15:58:32 -246.905478 34.1935 BFGS: 62 15:58:32 -248.525360 26.1945 BFGS: 63 15:58:32 -249.734061 18.9344 BFGS: 64 15:58:32 -250.570109 12.3550 BFGS: 65 15:58:32 -251.069383 6.4019 BFGS: 66 15:58:32 -251.265204 1.0257 BFGS: 67 15:58:32 -251.270719 0.0591 BFGS: 68 15:58:32 -251.270739 0.0119 BFGS: 69 15:58:32 -251.270739 0.0075 BFGS: 70 15:58:32 -251.270740 0.0002 BFGS: 71 15:58:32 -251.270740 0.0000 BFGS: 72 15:58:32 -251.270740 0.0000 BFGS: 73 15:58:32 -251.270740 0.0000 BFGS: 74 15:58:32 -251.270740 0.0000 Minimization converged after 74 steps. Maximum force component: 1.4530224075400869e-09 eV/Angstrom Maximum stress component: 3.353941485336826e-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([[2.081054262836194, 8.570710631373451e-16, 1.9285901904641725e-15], [-1.0405271314180968, 1.8022458582700347, 2.7126348153380947e-15], [3.0183449276583673e-15, 3.808238137712642e-15, 10.195042141993428]]) forces = [[ 4.30182833e-25 5.42758175e-25 1.45302241e-09] [-4.30183563e-25 -5.42759754e-25 -1.45302241e-09] [ 4.30182833e-25 5.42757859e-25 1.45302241e-09] [-4.30183380e-25 -5.42759438e-25 -1.45302241e-09] [ 4.30181921e-25 5.42757859e-25 1.45302241e-09] [-4.30183745e-25 -5.42759438e-25 -1.45302241e-09]] stress = [-3.35394149e-10 -3.35394149e-10 -2.63859020e-10 6.63606364e-25 3.43825552e-25 3.76791791e-25] energy per atom = -41.87845660611898 =============================================== 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.