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 10:24:54 -50.237610 6.166652 BFGS: 1 10:24:55 -51.236958 6.301777 BFGS: 2 10:24:55 -52.349535 6.452258 BFGS: 3 10:24:55 -53.742147 6.637509 BFGS: 4 10:24:55 -55.065682 6.811877 BFGS: 5 10:24:55 -57.110543 7.067427 BFGS: 6 10:24:56 -60.549821 8.668049 BFGS: 7 10:24:56 -65.161160 13.071697 BFGS: 8 10:24:56 -73.447647 17.183513 BFGS: 9 10:24:56 -71.816915 65.728523 BFGS: 10 10:24:56 -77.988317 24.264507 BFGS: 11 10:24:56 -79.366057 20.451769 BFGS: 12 10:24:56 -80.610694 18.154174 BFGS: 13 10:24:56 -81.838140 16.212241 BFGS: 14 10:24:56 -83.048945 14.680927 BFGS: 15 10:24:56 -84.256589 13.488452 BFGS: 16 10:24:56 -85.469296 12.540691 BFGS: 17 10:24:56 -86.691579 11.786436 BFGS: 18 10:24:56 -87.928307 11.177915 BFGS: 19 10:24:56 -89.183009 10.680116 BFGS: 20 10:24:56 -90.458321 10.267376 BFGS: 21 10:24:57 -91.756278 9.920729 BFGS: 22 10:24:57 -93.078519 9.626010 BFGS: 23 10:24:57 -94.431085 9.386613 BFGS: 24 10:24:57 -95.811124 9.158473 BFGS: 25 10:24:57 -97.219062 8.958685 BFGS: 26 10:24:57 -98.655885 8.813727 BFGS: 27 10:24:57 -100.122512 9.030752 BFGS: 28 10:24:57 -101.619809 9.250957 BFGS: 29 10:24:57 -103.148614 9.474620 BFGS: 30 10:24:57 -104.709737 9.701973 BFGS: 31 10:24:57 -106.305371 9.948785 BFGS: 32 10:24:57 -107.936016 10.184670 BFGS: 33 10:24:57 -109.601379 10.424745 BFGS: 34 10:24:57 -111.302242 10.669142 BFGS: 35 10:24:58 -113.039385 10.917980 BFGS: 36 10:24:58 -114.813589 11.171360 BFGS: 37 10:24:58 -116.625632 11.429370 BFGS: 38 10:24:58 -118.476295 11.692087 BFGS: 39 10:24:58 -120.367299 11.975518 BFGS: 40 10:24:58 -122.300049 12.255798 BFGS: 41 10:24:58 -124.275009 12.544956 BFGS: 42 10:24:58 -126.293464 12.828106 BFGS: 43 10:24:58 -128.354577 13.116165 BFGS: 44 10:24:58 -130.459134 13.409145 BFGS: 45 10:24:58 -132.607920 13.707046 BFGS: 46 10:24:58 -134.803031 14.025343 BFGS: 47 10:24:58 -137.046854 14.366259 BFGS: 48 10:24:58 -139.340035 14.679967 BFGS: 49 10:24:58 -141.680687 14.998469 BFGS: 50 10:24:58 -144.069555 15.321689 BFGS: 51 10:24:58 -146.507370 15.649528 BFGS: 52 10:24:58 -148.994842 15.981867 BFGS: 53 10:24:58 -151.532660 16.318563 BFGS: 54 10:24:58 -154.121488 16.659450 BFGS: 55 10:24:58 -156.761959 17.004332 BFGS: 56 10:24:59 -159.454673 17.352985 BFGS: 57 10:24:59 -162.200191 17.705152 BFGS: 58 10:24:59 -164.999029 18.060541 BFGS: 59 10:24:59 -167.851656 18.418822 BFGS: 60 10:24:59 -170.758484 18.779624 BFGS: 61 10:24:59 -173.719862 19.142530 BFGS: 62 10:24:59 -176.739770 19.580657 BFGS: 63 10:24:59 -179.822344 19.948616 BFGS: 64 10:24:59 -182.960358 20.317149 BFGS: 65 10:24:59 -186.153846 20.685623 BFGS: 66 10:24:59 -189.403614 21.070964 BFGS: 67 10:24:59 -192.710656 21.437839 BFGS: 68 10:24:59 -196.072668 21.802319 BFGS: 69 10:25:00 -199.489196 22.163461 BFGS: 70 10:25:00 -202.959631 22.520230 BFGS: 71 10:25:00 -206.483193 22.871485 BFGS: 72 10:25:00 -210.059617 23.234001 BFGS: 73 10:25:01 -213.689224 23.570999 BFGS: 74 10:25:01 -217.368504 23.898363 BFGS: 75 10:25:01 -221.095823 24.214448 BFGS: 76 10:25:01 -224.869278 24.517457 BFGS: 77 10:25:02 -228.686678 24.805427 BFGS: 78 10:25:02 -232.547371 25.113236 BFGS: 79 10:25:02 -236.451461 25.375638 BFGS: 80 10:25:02 -240.391644 25.606384 BFGS: 81 10:25:03 -244.363744 25.812312 BFGS: 82 10:25:03 -248.363683 25.990399 BFGS: 83 10:25:03 -252.386900 26.137353 BFGS: 84 10:25:03 -256.431518 26.287783 BFGS: 85 10:25:04 -260.491208 26.362571 BFGS: 86 10:25:04 -264.557332 26.394548 BFGS: 87 10:25:04 -268.622950 26.379113 BFGS: 88 10:25:04 -272.680457 26.311388 BFGS: 89 10:25:04 -276.721512 26.186175 BFGS: 90 10:25:04 -280.739699 26.017602 BFGS: 91 10:25:04 -284.722157 25.760362 BFGS: 92 10:25:04 -288.657751 25.427069 BFGS: 93 10:25:05 -292.541771 25.073936 BFGS: 94 10:25:05 -296.355289 24.567704 BFGS: 95 10:25:05 -300.083487 23.981535 BFGS: 96 10:25:05 -303.709752 23.266371 BFGS: 97 10:25:05 -307.215361 22.431561 BFGS: 98 10:25:05 -310.581037 21.465953 BFGS: 99 10:25:05 -313.789051 20.398230 BFGS: 100 10:25:06 -316.816253 19.135049 BFGS: 101 10:25:06 -319.634645 17.701518 BFGS: 102 10:25:06 -322.216933 16.082087 BFGS: 103 10:25:06 -324.533393 14.259847 BFGS: 104 10:25:06 -326.558195 12.302322 BFGS: 105 10:25:06 -328.256391 10.020412 BFGS: 106 10:25:06 -329.584824 7.514815 BFGS: 107 10:25:06 -330.505904 4.684064 BFGS: 108 10:25:06 -330.973264 1.580947 BFGS: 109 10:25:07 -331.023916 0.873212 BFGS: 110 10:25:07 -331.025018 0.727568 BFGS: 111 10:25:07 -331.026105 0.431477 BFGS: 112 10:25:07 -331.026793 0.090999 BFGS: 113 10:25:07 -331.026910 0.018403 BFGS: 114 10:25:07 -331.026917 0.004256 BFGS: 115 10:25:07 -331.026917 0.000351 BFGS: 116 10:25:07 -331.026917 0.000007 BFGS: 117 10:25:07 -331.026917 0.000000 BFGS: 118 10:25:08 -331.026917 0.000000 Minimization converged after 118 steps. Maximum force component: 1.6238928964629345e-10 eV/Angstrom Maximum stress component: 4.331180302414124e-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 5.76826251e-35 5.00000000e-01] [4.10892356e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.89107644e-01 0.00000000e+00] [5.00000000e-01 4.10892356e-01 0.00000000e+00] [2.07095054e-33 5.00000000e-01 5.89107644e-01] [0.00000000e+00 5.00000000e-01 4.10892356e-01] [5.00000000e-01 8.91076437e-02 0.00000000e+00] [5.00000000e-01 9.10892356e-01 0.00000000e+00] [8.91076437e-02 0.00000000e+00 5.00000000e-01] [9.10892356e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 9.10892356e-01] [0.00000000e+00 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([[3.3388389329026475, 1.7165910565939904e-32, -2.145936878361058e-33], [-8.622368746292992e-33, 3.3388389329026475, 3.090860275643566e-18], [-1.5528867534166746e-33, 3.0908602756435708e-18, 3.3388389329026475]]) forces = [[-1.62389290e-10 -1.75591967e-30 -3.51183934e-30] [ 1.62389290e-10 8.34887412e-43 -1.75591967e-30] [-5.26775901e-30 -1.62389290e-10 -1.50328487e-28] [ 5.26775901e-30 1.62389290e-10 1.46816647e-28] [ 7.55269068e-44 -1.55596246e-28 -1.62389290e-10] [-1.75591967e-30 1.55596246e-28 1.62389290e-10] [ 3.51183934e-30 -1.62389290e-10 -1.54718286e-28] [-4.19361450e-43 1.62389290e-10 1.45060728e-28] [-1.62389290e-10 -6.14571884e-30 7.02367867e-30] [ 1.62389290e-10 -5.26775901e-30 1.75591967e-30] [-3.51183934e-30 1.50328487e-28 1.62389290e-10] [-3.51183934e-30 -1.47694607e-28 -1.62389290e-10] [ 7.02367867e-30 -8.12752945e-49 -8.77959834e-31] [-1.05355180e-29 4.38979917e-30 -1.75591967e-30] [ 1.75591967e-30 1.92053714e-30 -7.05454445e-30] [ 2.41438954e-30 -7.02367867e-30 7.02367867e-30]] stress = [-4.33118030e-10 -4.33118030e-10 -4.33118030e-10 3.37793260e-28 -9.43513747e-32 3.88891131e-48] energy per atom = -20.68918234062759 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0