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 17:26:46 -50.237610 6.166652 BFGS: 1 17:26:47 -51.236958 6.301777 BFGS: 2 17:26:48 -52.349535 6.452258 BFGS: 3 17:26:49 -53.742147 6.637509 BFGS: 4 17:26:51 -55.065682 6.811877 BFGS: 5 17:26:52 -57.110543 7.067427 BFGS: 6 17:26:53 -60.549821 8.668049 BFGS: 7 17:26:54 -65.161160 13.071697 BFGS: 8 17:26:56 -73.447647 17.183513 BFGS: 9 17:26:57 -71.816915 65.728523 BFGS: 10 17:26:58 -77.988317 24.264507 BFGS: 11 17:26:59 -79.366057 20.451769 BFGS: 12 17:27:00 -80.610694 18.154174 BFGS: 13 17:27:02 -81.838140 16.212241 BFGS: 14 17:27:03 -83.048945 14.680927 BFGS: 15 17:27:04 -84.256589 13.488452 BFGS: 16 17:27:06 -85.469296 12.540691 BFGS: 17 17:27:07 -86.691579 11.786436 BFGS: 18 17:27:08 -87.928307 11.177915 BFGS: 19 17:27:09 -89.183009 10.680116 BFGS: 20 17:27:11 -90.458321 10.267376 BFGS: 21 17:27:12 -91.756278 9.920729 BFGS: 22 17:27:13 -93.078519 9.626010 BFGS: 23 17:27:14 -94.431085 9.386613 BFGS: 24 17:27:15 -95.811124 9.158473 BFGS: 25 17:27:16 -97.219062 8.958685 BFGS: 26 17:27:17 -98.655885 8.813727 BFGS: 27 17:27:18 -100.122512 9.030752 BFGS: 28 17:27:20 -101.619809 9.250957 BFGS: 29 17:27:21 -103.148614 9.474620 BFGS: 30 17:27:22 -104.709737 9.701973 BFGS: 31 17:27:24 -106.305371 9.948785 BFGS: 32 17:27:25 -107.936016 10.184670 BFGS: 33 17:27:26 -109.601379 10.424745 BFGS: 34 17:27:28 -111.302242 10.669142 BFGS: 35 17:27:29 -113.039385 10.917980 BFGS: 36 17:27:30 -114.813589 11.171360 BFGS: 37 17:27:32 -116.625632 11.429370 BFGS: 38 17:27:34 -118.476295 11.692087 BFGS: 39 17:27:35 -120.367299 11.975518 BFGS: 40 17:27:37 -122.300049 12.255798 BFGS: 41 17:27:39 -124.275009 12.544956 BFGS: 42 17:27:40 -126.293464 12.828106 BFGS: 43 17:27:42 -128.354577 13.116165 BFGS: 44 17:27:44 -130.459134 13.409145 BFGS: 45 17:27:46 -132.607920 13.707046 BFGS: 46 17:27:47 -134.803031 14.025343 BFGS: 47 17:27:49 -137.046854 14.366259 BFGS: 48 17:27:51 -139.340035 14.679967 BFGS: 49 17:27:53 -141.680687 14.998469 BFGS: 50 17:27:55 -144.069555 15.321689 BFGS: 51 17:27:57 -146.507370 15.649528 BFGS: 52 17:27:58 -148.994842 15.981867 BFGS: 53 17:28:01 -151.532660 16.318563 BFGS: 54 17:28:02 -154.121488 16.659450 BFGS: 55 17:28:04 -156.761959 17.004332 BFGS: 56 17:28:06 -159.454673 17.352985 BFGS: 57 17:28:08 -162.200191 17.705152 BFGS: 58 17:28:11 -164.999029 18.060541 BFGS: 59 17:28:13 -167.851656 18.418822 BFGS: 60 17:28:14 -170.758484 18.779624 BFGS: 61 17:28:16 -173.719862 19.142530 BFGS: 62 17:28:18 -176.739770 19.580657 BFGS: 63 17:28:20 -179.822344 19.948616 BFGS: 64 17:28:22 -182.960358 20.317149 BFGS: 65 17:28:24 -186.153846 20.685623 BFGS: 66 17:28:26 -189.403614 21.070964 BFGS: 67 17:28:28 -192.710656 21.437839 BFGS: 68 17:28:30 -196.072668 21.802319 BFGS: 69 17:28:33 -199.489196 22.163461 BFGS: 70 17:28:35 -202.959631 22.520230 BFGS: 71 17:28:37 -206.483193 22.871485 BFGS: 72 17:28:40 -210.059617 23.234001 BFGS: 73 17:28:43 -213.689224 23.570999 BFGS: 74 17:28:45 -217.368504 23.898363 BFGS: 75 17:28:47 -221.095823 24.214448 BFGS: 76 17:28:49 -224.869278 24.517457 BFGS: 77 17:28:51 -228.686678 24.805427 BFGS: 78 17:28:54 -232.547371 25.113236 BFGS: 79 17:28:57 -236.451461 25.375638 BFGS: 80 17:28:59 -240.391644 25.606384 BFGS: 81 17:29:01 -244.363744 25.812312 BFGS: 82 17:29:03 -248.363683 25.990399 BFGS: 83 17:29:06 -252.386900 26.137353 BFGS: 84 17:29:08 -256.431518 26.287783 BFGS: 85 17:29:11 -260.491208 26.362571 BFGS: 86 17:29:13 -264.557332 26.394548 BFGS: 87 17:29:16 -268.622950 26.379113 BFGS: 88 17:29:18 -272.680457 26.311388 BFGS: 89 17:29:21 -276.721512 26.186175 BFGS: 90 17:29:23 -280.739699 26.017602 BFGS: 91 17:29:26 -284.722157 25.760362 BFGS: 92 17:29:29 -288.657751 25.427069 BFGS: 93 17:29:31 -292.541771 25.073936 BFGS: 94 17:29:34 -296.355289 24.567704 BFGS: 95 17:29:37 -300.083487 23.981535 BFGS: 96 17:29:39 -303.709752 23.266371 BFGS: 97 17:29:42 -307.215361 22.431561 BFGS: 98 17:29:45 -310.581037 21.465953 BFGS: 99 17:29:48 -313.789051 20.398230 BFGS: 100 17:29:51 -316.816253 19.135049 BFGS: 101 17:29:53 -319.634645 17.701518 BFGS: 102 17:29:56 -322.216933 16.082087 BFGS: 103 17:29:59 -324.533393 14.259847 BFGS: 104 17:30:02 -326.558195 12.302322 BFGS: 105 17:30:05 -328.256391 10.020412 BFGS: 106 17:30:08 -329.584824 7.514815 BFGS: 107 17:30:11 -330.505904 4.684064 BFGS: 108 17:30:14 -330.973264 1.580947 BFGS: 109 17:30:17 -331.023916 0.873212 BFGS: 110 17:30:20 -331.025018 0.727568 BFGS: 111 17:30:23 -331.026105 0.431477 BFGS: 112 17:30:26 -331.026793 0.090999 BFGS: 113 17:30:29 -331.026910 0.018403 BFGS: 114 17:30:32 -331.026917 0.004256 BFGS: 115 17:30:35 -331.026917 0.000351 BFGS: 116 17:30:38 -331.026917 0.000007 BFGS: 117 17:30:41 -331.026917 0.000000 BFGS: 118 17:30:44 -331.026917 0.000000 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