element(s): ['Fe', 'P'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9346', '1.1539132', '0.55009525', '0.82972729', '0.62927186'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0. 0. 0. ] [0.82972729 0.62927186 0. ]] spacegroup = 58 cell = [[4.9346, 0, 0], [0, 5.6941, 0], [0, 0, 2.7145]] ========================================= Step Time Energy fmax BFGS: 0 13:33:19 -78.799490 14.167819 BFGS: 1 13:33:19 -81.269123 11.634574 BFGS: 2 13:33:19 -82.348931 12.313900 BFGS: 3 13:33:19 -83.169101 12.992702 BFGS: 4 13:33:19 -83.950669 13.534831 BFGS: 5 13:33:19 -84.730663 14.043179 BFGS: 6 13:33:19 -85.509913 14.503899 BFGS: 7 13:33:19 -86.289346 14.914749 BFGS: 8 13:33:19 -87.069600 15.285760 BFGS: 9 13:33:19 -87.851504 15.607235 BFGS: 10 13:33:19 -88.634862 15.804785 BFGS: 11 13:33:19 -89.422431 15.879648 BFGS: 12 13:33:19 -90.219078 15.837738 BFGS: 13 13:33:19 -91.028019 15.624928 BFGS: 14 13:33:19 -91.849528 15.178756 BFGS: 15 13:33:19 -92.685329 14.501105 BFGS: 16 13:33:19 -93.530186 14.271972 BFGS: 17 13:33:19 -94.381072 15.174054 BFGS: 18 13:33:19 -95.230801 15.965426 BFGS: 19 13:33:19 -96.069369 16.462873 BFGS: 20 13:33:19 -96.892248 16.854225 BFGS: 21 13:33:19 -97.673773 16.727721 BFGS: 22 13:33:19 -98.426490 16.710019 BFGS: 23 13:33:19 -99.106013 15.619462 BFGS: 24 13:33:19 -99.714130 15.675750 BFGS: 25 13:33:19 -100.284157 21.606867 BFGS: 26 13:33:19 -100.884200 26.570413 BFGS: 27 13:33:19 -101.536054 30.927137 BFGS: 28 13:33:19 -102.241270 34.752562 BFGS: 29 13:33:19 -102.989955 38.197891 BFGS: 30 13:33:19 -103.773072 41.391466 BFGS: 31 13:33:19 -104.587470 44.374238 BFGS: 32 13:33:19 -105.429038 47.188231 BFGS: 33 13:33:19 -106.294151 49.845475 BFGS: 34 13:33:20 -107.182317 52.395990 BFGS: 35 13:33:20 -108.088820 54.851009 BFGS: 36 13:33:20 -109.009520 57.255020 BFGS: 37 13:33:20 -109.951381 59.568627 BFGS: 38 13:33:20 -110.908798 61.819091 BFGS: 39 13:33:20 -111.886505 64.001848 BFGS: 40 13:33:20 -112.882295 66.130917 BFGS: 41 13:33:20 -113.896664 68.205037 BFGS: 42 13:33:20 -114.928497 70.194623 BFGS: 43 13:33:20 -115.968361 72.235823 BFGS: 44 13:33:20 -117.025014 74.257646 BFGS: 45 13:33:20 -118.096763 76.251507 BFGS: 46 13:33:20 -119.185228 78.234984 BFGS: 47 13:33:20 -120.292380 80.143806 BFGS: 48 13:33:20 -121.401074 82.085570 BFGS: 49 13:33:20 -122.533860 83.929397 BFGS: 50 13:33:20 -123.674907 85.671841 BFGS: 51 13:33:20 -124.818431 87.275278 BFGS: 52 13:33:20 -125.953016 88.684796 BFGS: 53 13:33:20 -126.972568 89.722059 BFGS: 54 13:33:20 -127.892954 90.345862 BFGS: 55 13:33:20 -128.735345 90.556073 BFGS: 56 13:33:20 -129.518953 90.396976 BFGS: 57 13:33:20 -130.257177 89.855586 BFGS: 58 13:33:20 -130.965264 88.972061 BFGS: 59 13:33:20 -131.649973 87.709582 BFGS: 60 13:33:20 -132.323674 86.140809 BFGS: 61 13:33:20 -132.991866 84.237843 BFGS: 62 13:33:20 -133.658080 82.106865 BFGS: 63 13:33:20 -134.323113 79.690387 BFGS: 64 13:33:20 -134.992405 77.103254 BFGS: 65 13:33:20 -135.660715 74.295130 BFGS: 66 13:33:20 -136.329858 71.401518 BFGS: 67 13:33:20 -136.992645 68.355008 BFGS: 68 13:33:20 -137.649169 65.313921 BFGS: 69 13:33:20 -138.292038 62.199026 BFGS: 70 13:33:20 -138.924583 59.177394 BFGS: 71 13:33:21 -139.536044 56.244937 BFGS: 72 13:33:21 -140.124454 53.391367 BFGS: 73 13:33:21 -140.688117 50.622531 BFGS: 74 13:33:21 -141.230393 48.085493 BFGS: 75 13:33:21 -141.744855 45.613923 BFGS: 76 13:33:21 -142.240941 43.463631 BFGS: 77 13:33:21 -142.714881 41.300193 BFGS: 78 13:33:21 -143.182331 39.415158 BFGS: 79 13:33:21 -143.638081 37.576449 BFGS: 80 13:33:21 -144.103407 35.981224 BFGS: 81 13:33:21 -144.575621 34.395879 BFGS: 82 13:33:21 -145.066467 32.995532 BFGS: 83 13:33:21 -145.561836 31.522175 BFGS: 84 13:33:21 -146.082383 30.324969 BFGS: 85 13:33:21 -146.577860 28.593645 BFGS: 86 13:33:21 -147.084227 27.040262 BFGS: 87 13:33:21 -147.585764 25.484633 BFGS: 88 13:33:21 -148.068559 23.857351 BFGS: 89 13:33:21 -148.514908 22.040860 BFGS: 90 13:33:21 -148.920993 19.961841 BFGS: 91 13:33:21 -149.387124 18.956036 BFGS: 92 13:33:21 -149.920206 20.632026 BFGS: 93 13:33:21 -150.547308 21.099813 BFGS: 94 13:33:21 -151.253445 20.115734 BFGS: 95 13:33:21 -151.980994 17.242068 BFGS: 96 13:33:22 -152.609003 12.442715 BFGS: 97 13:33:22 -153.002361 6.377664 BFGS: 98 13:33:22 -153.130262 1.881645 BFGS: 99 13:33:22 -153.139580 1.864593 BFGS: 100 13:33:22 -153.145049 1.912582 BFGS: 101 13:33:22 -153.146167 1.923496 BFGS: 102 13:33:22 -153.159288 2.033034 BFGS: 103 13:33:22 -153.186032 2.683055 BFGS: 104 13:33:22 -153.252572 4.971770 BFGS: 105 13:33:22 -153.372956 6.962708 BFGS: 106 13:33:22 -153.518496 6.806434 BFGS: 107 13:33:22 -153.615578 3.735648 BFGS: 108 13:33:22 -153.643554 1.705349 BFGS: 109 13:33:22 -153.645241 1.476622 BFGS: 110 13:33:22 -153.645360 1.418522 BFGS: 111 13:33:22 -153.645410 1.405427 BFGS: 112 13:33:22 -153.645722 1.352606 BFGS: 113 13:33:22 -153.646355 1.283715 BFGS: 114 13:33:22 -153.648169 1.151205 BFGS: 115 13:33:22 -153.652572 1.062112 BFGS: 116 13:33:22 -153.662549 1.454485 BFGS: 117 13:33:22 -153.683210 1.793828 BFGS: 118 13:33:22 -153.709486 1.598666 BFGS: 119 13:33:22 -153.728157 0.775958 BFGS: 120 13:33:22 -153.733667 0.104913 BFGS: 121 13:33:22 -153.733884 0.025981 BFGS: 122 13:33:22 -153.733892 0.004150 BFGS: 123 13:33:22 -153.733892 0.000082 BFGS: 124 13:33:22 -153.733892 0.000010 BFGS: 125 13:33:22 -153.733892 0.000001 BFGS: 126 13:33:22 -153.733892 0.000000 BFGS: 127 13:33:22 -153.733892 0.000000 Minimization converged after 127 steps. Maximum force component: 1.903725295880252e-09 eV/Angstrom Maximum stress component: 1.404438331618018e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.78201918e-01 1.52543432e-32] [3.80719424e-13 3.21798082e-01 0.00000000e+00] [5.00000000e-01 1.78201918e-01 5.00000000e-01] [5.00000000e-01 8.21798082e-01 5.00000000e-01]] cellpar = Cell([[2.294720915525561, 9.163312345901559e-32, 0.0], [2.936832583194942e-31, 9.213042683582612, 0.0], [0.0, 0.0, 2.294720915542706]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.74964227e-11 1.90372530e-09 0.00000000e+00] [-4.74964227e-11 -1.90372530e-09 0.00000000e+00] [-4.74964227e-11 1.90372530e-09 0.00000000e+00] [ 4.74964227e-11 -1.90372530e-09 0.00000000e+00]] stress = [-1.40443833e-10 5.82666214e-11 1.02285972e-10 0.00000000e+00 0.00000000e+00 3.44162639e-41] energy per atom = -25.62231536929039 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tI6_139_a_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.