element(s): ['H', 'P'] AFLOW prototype label: A3B_cP16_208_i_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0443', '0.60000636'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'P'] representative atom coordinates = [[0.60000636 0. 0.5 ] [0.75 0.75 0.75 ]] spacegroup = 208 cell = [[5.0443, 0, 0], [0, 5.0443, 0], [0, 0, 5.0443]] ========================================= Step Time Energy fmax BFGS: 0 01:25:48 -50.237610 6.1667 BFGS: 1 01:25:48 -51.236958 6.3018 BFGS: 2 01:25:48 -52.349535 6.4523 BFGS: 3 01:25:48 -53.742147 6.6375 BFGS: 4 01:25:48 -55.065682 6.8119 BFGS: 5 01:25:49 -57.110543 7.0674 BFGS: 6 01:25:49 -60.549821 8.6680 BFGS: 7 01:25:49 -65.161160 13.0717 BFGS: 8 01:25:49 -73.447647 17.1835 BFGS: 9 01:25:49 -71.816915 65.7285 BFGS: 10 01:25:49 -77.988317 24.2645 BFGS: 11 01:25:49 -79.366057 20.4518 BFGS: 12 01:25:49 -80.610694 18.1542 BFGS: 13 01:25:49 -81.838140 16.2122 BFGS: 14 01:25:49 -83.048945 14.6809 BFGS: 15 01:25:49 -84.256589 13.4885 BFGS: 16 01:25:49 -85.469296 12.5407 BFGS: 17 01:25:49 -86.691579 11.7864 BFGS: 18 01:25:49 -87.928307 11.1779 BFGS: 19 01:25:49 -89.183009 10.6801 BFGS: 20 01:25:49 -90.458321 10.2674 BFGS: 21 01:25:49 -91.756278 9.9207 BFGS: 22 01:25:49 -93.078519 9.6260 BFGS: 23 01:25:49 -94.431085 9.3866 BFGS: 24 01:25:49 -95.811124 9.1585 BFGS: 25 01:25:49 -97.219062 8.9587 BFGS: 26 01:25:49 -98.655885 8.8137 BFGS: 27 01:25:49 -100.122512 9.0308 BFGS: 28 01:25:49 -101.619809 9.2510 BFGS: 29 01:25:49 -103.148614 9.4746 BFGS: 30 01:25:49 -104.709737 9.7020 BFGS: 31 01:25:49 -106.305371 9.9488 BFGS: 32 01:25:49 -107.936016 10.1847 BFGS: 33 01:25:49 -109.601379 10.4247 BFGS: 34 01:25:49 -111.302242 10.6691 BFGS: 35 01:25:49 -113.039385 10.9180 BFGS: 36 01:25:50 -114.813589 11.1714 BFGS: 37 01:25:50 -116.625632 11.4294 BFGS: 38 01:25:50 -118.476295 11.6921 BFGS: 39 01:25:50 -120.367299 11.9755 BFGS: 40 01:25:50 -122.300049 12.2558 BFGS: 41 01:25:50 -124.275009 12.5450 BFGS: 42 01:25:50 -126.293464 12.8281 BFGS: 43 01:25:50 -128.354577 13.1162 BFGS: 44 01:25:50 -130.459134 13.4091 BFGS: 45 01:25:50 -132.607920 13.7070 BFGS: 46 01:25:50 -134.803031 14.0253 BFGS: 47 01:25:50 -137.046854 14.3663 BFGS: 48 01:25:50 -139.340035 14.6800 BFGS: 49 01:25:50 -141.680687 14.9985 BFGS: 50 01:25:50 -144.069555 15.3217 BFGS: 51 01:25:50 -146.507370 15.6495 BFGS: 52 01:25:50 -148.994842 15.9819 BFGS: 53 01:25:50 -151.532660 16.3186 BFGS: 54 01:25:50 -154.121488 16.6594 BFGS: 55 01:25:50 -156.761959 17.0043 BFGS: 56 01:25:50 -159.454673 17.3530 BFGS: 57 01:25:50 -162.200191 17.7052 BFGS: 58 01:25:50 -164.999029 18.0605 BFGS: 59 01:25:50 -167.851656 18.4188 BFGS: 60 01:25:51 -170.758484 18.7796 BFGS: 61 01:25:51 -173.719862 19.1425 BFGS: 62 01:25:51 -176.739770 19.5807 BFGS: 63 01:25:51 -179.822344 19.9486 BFGS: 64 01:25:51 -182.960358 20.3171 BFGS: 65 01:25:51 -186.153846 20.6856 BFGS: 66 01:25:51 -189.403614 21.0710 BFGS: 67 01:25:51 -192.710656 21.4378 BFGS: 68 01:25:51 -196.072668 21.8023 BFGS: 69 01:25:51 -199.489196 22.1635 BFGS: 70 01:25:51 -202.959631 22.5202 BFGS: 71 01:25:51 -206.483193 22.8715 BFGS: 72 01:25:51 -210.059617 23.2340 BFGS: 73 01:25:51 -213.689224 23.5710 BFGS: 74 01:25:51 -217.368504 23.8984 BFGS: 75 01:25:51 -221.095823 24.2144 BFGS: 76 01:25:51 -224.869278 24.5175 BFGS: 77 01:25:51 -228.686678 24.8054 BFGS: 78 01:25:51 -232.547371 25.1132 BFGS: 79 01:25:51 -236.451461 25.3756 BFGS: 80 01:25:52 -240.391644 25.6064 BFGS: 81 01:25:52 -244.363744 25.8123 BFGS: 82 01:25:52 -248.363683 25.9904 BFGS: 83 01:25:52 -252.386900 26.1374 BFGS: 84 01:25:52 -256.431518 26.2878 BFGS: 85 01:25:52 -260.491208 26.3626 BFGS: 86 01:25:52 -264.557332 26.3945 BFGS: 87 01:25:52 -268.622950 26.3791 BFGS: 88 01:25:52 -272.680457 26.3114 BFGS: 89 01:25:52 -276.721512 26.1862 BFGS: 90 01:25:52 -280.739699 26.0176 BFGS: 91 01:25:52 -284.722157 25.7604 BFGS: 92 01:25:52 -288.657751 25.4271 BFGS: 93 01:25:52 -292.541771 25.0739 BFGS: 94 01:25:52 -296.355289 24.5677 BFGS: 95 01:25:52 -300.083487 23.9815 BFGS: 96 01:25:52 -303.709752 23.2664 BFGS: 97 01:25:53 -307.215361 22.4316 BFGS: 98 01:25:53 -310.581037 21.4660 BFGS: 99 01:25:53 -313.789051 20.3982 BFGS: 100 01:25:53 -316.816253 19.1350 BFGS: 101 01:25:53 -319.634645 17.7015 BFGS: 102 01:25:53 -322.216933 16.0821 BFGS: 103 01:25:53 -324.533393 14.2598 BFGS: 104 01:25:53 -326.558195 12.3023 BFGS: 105 01:25:53 -328.256391 10.0204 BFGS: 106 01:25:53 -329.584824 7.5148 BFGS: 107 01:25:53 -330.505904 4.6841 BFGS: 108 01:25:53 -330.973264 1.5809 BFGS: 109 01:25:53 -331.023916 0.8732 BFGS: 110 01:25:53 -331.025018 0.7276 BFGS: 111 01:25:54 -331.026105 0.4315 BFGS: 112 01:25:54 -331.026793 0.0910 BFGS: 113 01:25:54 -331.026910 0.0184 BFGS: 114 01:25:54 -331.026917 0.0043 BFGS: 115 01:25:54 -331.026917 0.0004 BFGS: 116 01:25:54 -331.026917 0.0000 BFGS: 117 01:25:54 -331.026917 0.0000 BFGS: 118 01:25:54 -331.026917 0.0000 Minimization converged after 118 steps. Maximum force component: 1.615868375654537e-10 eV/Angstrom Maximum stress component: 4.331956120680484e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P', 'P', 'P'] basis = [[5.89107644e-01 5.19143626e-33 5.00000000e-01] [4.10892356e-01 2.85528994e-32 5.00000000e-01] [5.00000000e-01 5.89107644e-01 3.34559226e-33] [5.00000000e-01 4.10892356e-01 2.88413126e-32] [3.44178900e-33 5.00000000e-01 5.89107644e-01] [2.77336701e-32 5.00000000e-01 4.10892356e-01] [5.00000000e-01 8.91076437e-02 4.18199032e-34] [5.00000000e-01 9.10892356e-01 1.17672555e-32] [8.91076437e-02 1.49974825e-33 5.00000000e-01] [9.10892356e-01 1.17672555e-32 5.00000000e-01] [1.33553797e-32 5.00000000e-01 9.10892356e-01] [5.16667305e-34 5.00000000e-01 8.91076437e-02] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.3388389329026467, 6.168575047647796e-34, 1.8070116180521956e-33], [3.4186386207237786e-33, 3.3388389329026467, -2.759900813074324e-18], [-1.8785127098621496e-33, -2.7599008130743253e-18, 3.3388389329026467]]) forces = [[-1.61586838e-10 1.40473573e-29 -8.74639562e-44] [ 1.61586838e-10 7.02367867e-30 -3.51183934e-30] [-1.40473573e-29 -1.61586838e-10 1.72198714e-28] [ 1.40473573e-29 1.61586838e-10 -1.05473766e-28] [ 4.21420720e-29 1.19521124e-28 -1.61586838e-10] [ 2.80947147e-29 -1.23032963e-28 1.61586838e-10] [-1.40473573e-29 -1.61586838e-10 1.47615838e-28] [-5.26775901e-29 1.61586838e-10 -9.49382482e-29] [-1.61586838e-10 -2.98709250e-44 2.10710360e-29] [ 1.61586838e-10 1.40473573e-29 8.74407329e-44] [ 4.21420720e-29 -1.33568481e-28 1.61586838e-10] [-2.45828754e-29 1.19521124e-28 -1.61586838e-10] [ 2.45828754e-29 1.16116152e-47 -1.40473573e-29] [-6.43314362e-62 -2.80947147e-29 6.32131081e-29] [-3.16065540e-29 4.91657507e-29 1.05355180e-29] [ 4.21420720e-29 3.86302327e-29 -3.19319419e-47]] stress = [-4.33195612e-10 -4.33195612e-10 -4.33195612e-10 5.93354108e-27 -3.09524980e-59 2.38291598e-59] energy per atom = -20.689182340627585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0