element(s): ['H', 'W'] AFLOW prototype label: A3B_mP8_11_3e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1266', '0.61128233', '0.64317481', '105.1208', '0.89923079', '0.58352472', '0.14026994', '0.090523082', '0.65468773', '0.0047290463', '0.30566811', '0.64915262'] Parameter values for parameter set 1: ['6.7247', '0.4555891', '0.45784942', '101.6439', '0.81492628', '0.44594847', '0.18677562', '0.10108061', '0.63176888', '0.92587841', '0.36260902', '0.673009'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'W'] representative atom coordinates = [[0.41647528 0.25 0.89923079] [0.90947692 0.25 0.14026994] [0.99527095 0.25 0.65468773] [0.35084738 0.25 0.30566811]] spacegroup = 11 cell = [[3.2973, 0, 0], [0, 3.1338, 0], [1.3372991688436, 0, 4.9491068379062]] ========================================= Step Time Energy fmax BFGS: 0 15:25:17 -194.320271 107.462320 BFGS: 1 15:25:17 -202.668646 52.406430 BFGS: 2 15:25:17 -205.922035 46.292812 BFGS: 3 15:25:17 -208.790145 38.715744 BFGS: 4 15:25:17 -211.481357 30.573258 BFGS: 5 15:25:17 -213.984208 25.789169 BFGS: 6 15:25:17 -216.369933 21.970869 BFGS: 7 15:25:17 -218.630966 18.941227 BFGS: 8 15:25:17 -220.859041 16.266896 BFGS: 9 15:25:17 -223.076124 13.838125 BFGS: 10 15:25:17 -225.324859 12.774484 BFGS: 11 15:25:17 -227.581053 13.378163 BFGS: 12 15:25:17 -229.906014 13.950409 BFGS: 13 15:25:17 -232.243478 14.352333 BFGS: 14 15:25:17 -234.644770 14.678013 BFGS: 15 15:25:17 -237.053974 14.773663 BFGS: 16 15:25:17 -239.503935 14.755624 BFGS: 17 15:25:17 -241.930716 14.540702 BFGS: 18 15:25:17 -244.279359 14.238942 BFGS: 19 15:25:17 -246.600187 17.480715 BFGS: 20 15:25:17 -248.804938 20.615960 BFGS: 21 15:25:17 -251.004083 26.525972 BFGS: 22 15:25:17 -252.676014 30.280980 BFGS: 23 15:25:17 -254.129038 34.793436 BFGS: 24 15:25:17 -255.646721 39.144252 BFGS: 25 15:25:17 -257.583016 42.757551 BFGS: 26 15:25:18 -260.405729 46.576250 BFGS: 27 15:25:18 -263.429021 50.513396 BFGS: 28 15:25:18 -264.133657 50.378646 BFGS: 29 15:25:18 -265.893946 51.419129 BFGS: 30 15:25:18 -267.405510 54.088000 BFGS: 31 15:25:18 -268.738580 52.117689 BFGS: 32 15:25:18 -270.094502 51.763395 BFGS: 33 15:25:18 -271.305764 51.883465 BFGS: 34 15:25:18 -271.938453 46.163156 BFGS: 35 15:25:18 -273.079256 32.594407 BFGS: 36 15:25:18 -274.472775 31.152764 BFGS: 37 15:25:18 -275.748302 30.288820 BFGS: 38 15:25:18 -276.809236 29.281956 BFGS: 39 15:25:18 -277.660683 28.192143 BFGS: 40 15:25:18 -278.336013 26.940998 BFGS: 41 15:25:18 -278.886999 25.464966 BFGS: 42 15:25:18 -279.356452 25.811743 BFGS: 43 15:25:18 -279.761095 26.250674 BFGS: 44 15:25:18 -280.110189 27.652189 BFGS: 45 15:25:18 -280.411446 28.812873 BFGS: 46 15:25:18 -280.680880 29.018905 BFGS: 47 15:25:18 -280.937694 28.449385 BFGS: 48 15:25:18 -281.210754 27.218089 BFGS: 49 15:25:19 -281.524203 25.559747 BFGS: 50 15:25:19 -281.905973 23.586598 BFGS: 51 15:25:19 -282.374975 21.598585 BFGS: 52 15:25:19 -282.945716 19.731943 BFGS: 53 15:25:19 -283.604712 18.303439 BFGS: 54 15:25:19 -284.328150 18.218542 BFGS: 55 15:25:19 -285.069872 19.860443 BFGS: 56 15:25:19 -286.217037 23.285693 BFGS: 57 15:25:19 -288.208251 30.700682 BFGS: 58 15:25:19 -290.267075 29.179291 BFGS: 59 15:25:19 -290.406997 24.211420 BFGS: 60 15:25:19 -291.583048 17.798653 BFGS: 61 15:25:19 -291.992222 17.792562 BFGS: 62 15:25:19 -292.293529 17.519338 BFGS: 63 15:25:19 -292.531611 18.111701 BFGS: 64 15:25:19 -292.704241 19.265129 BFGS: 65 15:25:19 -292.801043 20.396316 BFGS: 66 15:25:19 -292.884911 21.689601 BFGS: 67 15:25:19 -292.980005 23.018341 BFGS: 68 15:25:19 -293.107806 24.160015 BFGS: 69 15:25:19 -293.231438 24.708602 BFGS: 70 15:25:19 -293.355336 24.886372 BFGS: 71 15:25:19 -293.477625 24.815278 BFGS: 72 15:25:19 -293.594956 24.539035 BFGS: 73 15:25:19 -293.701417 24.142971 BFGS: 74 15:25:19 -293.792524 23.646971 BFGS: 75 15:25:19 -293.864644 23.084088 BFGS: 76 15:25:20 -293.918748 22.497972 BFGS: 77 15:25:20 -293.960622 22.017243 BFGS: 78 15:25:20 -294.014604 21.559592 BFGS: 79 15:25:20 -294.098673 21.060158 BFGS: 80 15:25:20 -294.224037 20.481385 BFGS: 81 15:25:20 -294.394734 19.795013 BFGS: 82 15:25:20 -294.611274 18.955487 BFGS: 83 15:25:20 -294.867464 17.997150 BFGS: 84 15:25:20 -295.156827 16.912046 BFGS: 85 15:25:20 -295.465473 15.776095 BFGS: 86 15:25:20 -295.787849 14.517318 BFGS: 87 15:25:20 -296.110960 13.231584 BFGS: 88 15:25:20 -296.427666 11.899314 BFGS: 89 15:25:20 -296.728487 10.600002 BFGS: 90 15:25:20 -297.011592 9.254598 BFGS: 91 15:25:20 -297.268430 8.009788 BFGS: 92 15:25:20 -297.504770 6.666237 BFGS: 93 15:25:20 -297.707149 5.569309 BFGS: 94 15:25:20 -297.896142 4.426276 BFGS: 95 15:25:20 -298.027135 4.465416 BFGS: 96 15:25:20 -298.180522 4.130365 BFGS: 97 15:25:20 -298.243598 3.795656 BFGS: 98 15:25:20 -298.300900 3.728162 BFGS: 99 15:25:20 -298.329727 3.396268 BFGS: 100 15:25:20 -298.348461 2.924090 BFGS: 101 15:25:21 -298.389966 1.193074 BFGS: 102 15:25:21 -298.409170 1.343544 BFGS: 103 15:25:21 -298.420935 1.054599 BFGS: 104 15:25:21 -298.431593 1.247429 BFGS: 105 15:25:21 -298.446180 1.138271 BFGS: 106 15:25:21 -298.460909 0.924286 BFGS: 107 15:25:21 -298.474793 0.610548 BFGS: 108 15:25:21 -298.480155 0.282947 BFGS: 109 15:25:21 -298.482034 0.210995 BFGS: 110 15:25:21 -298.482560 0.209259 BFGS: 111 15:25:21 -298.482672 0.039989 BFGS: 112 15:25:21 -298.482690 0.032258 BFGS: 113 15:25:21 -298.482694 0.009477 BFGS: 114 15:25:21 -298.482695 0.002882 BFGS: 115 15:25:21 -298.482695 0.001957 BFGS: 116 15:25:21 -298.482695 0.000952 BFGS: 117 15:25:21 -298.482695 0.000296 BFGS: 118 15:25:21 -298.482695 0.000051 BFGS: 119 15:25:21 -298.482695 0.000015 BFGS: 120 15:25:21 -298.482695 0.000002 BFGS: 121 15:25:21 -298.482695 0.000001 BFGS: 122 15:25:21 -298.482695 0.000000 BFGS: 123 15:25:21 -298.482695 0.000000 BFGS: 124 15:25:21 -298.482695 0.000000 BFGS: 125 15:25:21 -298.482695 0.000000 Minimization converged after 125 steps. Maximum force component: 4.253508147425682e-09 eV/Angstrom Maximum stress component: 1.803639735680324e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[0.35236658 0.25 0.81238413] [0.64763342 0.75 0.18761587] [0.14763342 0.25 0.81238413] [0.85236658 0.75 0.18761587] [0.25 0.25 0.69107402] [0.75 0.75 0.30892598] [0.25 0.25 0.25027784] [0.75 0.75 0.74972216]] cellpar = Cell([[2.7548380489255355, 3.014979391226996e-18, -1.1774582009022954], [8.926922894565678e-18, 3.004753522913196, -5.990249359184999e-18], [1.7285848045357892, -1.2262936077424859e-17, 4.044280456538464]]) forces = [[ 9.45420077e-11 -5.10123773e-28 1.63729898e-10] [-9.45420077e-11 5.10123773e-28 -1.63729898e-10] [ 6.02075028e-11 -2.35148062e-27 7.91133183e-10] [-6.02075028e-11 2.35148062e-27 -7.91133183e-10] [ 3.55691060e-10 8.22956637e-28 -2.98373433e-10] [-3.55691060e-10 -8.22956637e-28 2.98373433e-10] [ 1.69573807e-10 1.25965348e-26 -4.25350815e-09] [-1.69573807e-10 -1.25965348e-26 4.25350815e-09]] stress = [ 4.64934587e-12 -8.41729650e-13 -1.80363974e-10 -1.75361955e-29 5.30953341e-12 -1.60557870e-29] energy per atom = -37.31033691301526 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'W'] representative atom coordinates = [[0.55405153 0.25 0.81492628] [0.89891939 0.25 0.18677562] [0.07412159 0.25 0.63176888] [0.326991 0.25 0.36260902]] spacegroup = 11 cell = [[3.0789, 0, 0], [0, 3.0637, 0], [1.3572355232334, 0, 6.5863117011324]] ========================================= Step Time Energy fmax BFGS: 0 15:25:23 -130.004020 249.412573 BFGS: 1 15:25:23 -150.583916 149.914813 BFGS: 2 15:25:23 -158.194160 120.846768 BFGS: 3 15:25:23 -164.775235 91.896332 BFGS: 4 15:25:23 -170.473465 58.765118 BFGS: 5 15:25:23 -173.756312 39.559422 BFGS: 6 15:25:23 -176.026171 29.523529 BFGS: 7 15:25:23 -177.435360 23.844627 BFGS: 8 15:25:23 -178.579765 20.600903 BFGS: 9 15:25:23 -179.636696 18.174593 BFGS: 10 15:25:23 -180.604209 16.783642 BFGS: 11 15:25:23 -181.534185 15.800342 BFGS: 12 15:25:23 -182.475860 15.212358 BFGS: 13 15:25:23 -183.444902 14.707113 BFGS: 14 15:25:23 -184.458557 14.395554 BFGS: 15 15:25:23 -185.523601 14.129548 BFGS: 16 15:25:23 -186.650151 13.939025 BFGS: 17 15:25:23 -187.841858 13.779471 BFGS: 18 15:25:23 -189.107646 13.704368 BFGS: 19 15:25:23 -190.446763 13.641266 BFGS: 20 15:25:23 -191.868823 14.160010 BFGS: 21 15:25:23 -193.374749 15.039912 BFGS: 22 15:25:23 -194.973693 15.959400 BFGS: 23 15:25:24 -196.664907 16.863535 BFGS: 24 15:25:24 -198.455703 17.771016 BFGS: 25 15:25:24 -200.340987 18.644926 BFGS: 26 15:25:24 -202.318824 19.468691 BFGS: 27 15:25:24 -204.372729 20.161743 BFGS: 28 15:25:24 -206.486642 20.672898 BFGS: 29 15:25:24 -208.623429 20.942895 BFGS: 30 15:25:24 -210.734130 20.896477 BFGS: 31 15:25:24 -212.764318 20.521724 BFGS: 32 15:25:24 -214.694981 19.833890 BFGS: 33 15:25:24 -216.515963 18.889534 BFGS: 34 15:25:24 -218.259388 17.817991 BFGS: 35 15:25:24 -219.948133 16.712877 BFGS: 36 15:25:24 -221.622921 15.600699 BFGS: 37 15:25:24 -223.306892 14.437972 BFGS: 38 15:25:24 -224.997906 13.174887 BFGS: 39 15:25:25 -226.684682 11.667839 BFGS: 40 15:25:25 -228.364803 9.996772 BFGS: 41 15:25:25 -230.043425 10.514559 BFGS: 42 15:25:25 -231.710840 12.550834 BFGS: 43 15:25:25 -233.365969 14.714458 BFGS: 44 15:25:25 -234.996869 16.959440 BFGS: 45 15:25:25 -236.529738 19.170189 BFGS: 46 15:25:25 -237.911999 21.208587 BFGS: 47 15:25:25 -239.150440 23.069116 BFGS: 48 15:25:25 -240.260239 24.734794 BFGS: 49 15:25:25 -241.262602 26.188482 BFGS: 50 15:25:25 -242.181567 27.421023 BFGS: 51 15:25:25 -243.052387 28.403834 BFGS: 52 15:25:25 -243.916276 29.079739 BFGS: 53 15:25:25 -244.747575 29.406432 BFGS: 54 15:25:25 -245.557362 29.468838 BFGS: 55 15:25:26 -246.367984 29.362348 BFGS: 56 15:25:26 -247.096299 29.070208 BFGS: 57 15:25:26 -247.959884 28.867017 BFGS: 58 15:25:26 -248.851091 28.978144 BFGS: 59 15:25:26 -249.887800 28.937094 BFGS: 60 15:25:26 -251.099536 28.837503 BFGS: 61 15:25:26 -252.512349 28.746635 BFGS: 62 15:25:26 -254.226217 29.175237 BFGS: 63 15:25:26 -256.343739 30.569058 BFGS: 64 15:25:26 -259.000118 32.541646 BFGS: 65 15:25:26 -262.480153 34.423168 BFGS: 66 15:25:26 -266.530447 35.507580 BFGS: 67 15:25:26 -268.879898 34.891601 BFGS: 68 15:25:26 -271.755911 34.567932 BFGS: 69 15:25:26 -274.916267 33.019294 BFGS: 70 15:25:26 -277.204181 29.422072 BFGS: 71 15:25:26 -278.629409 24.754848 BFGS: 72 15:25:26 -279.935601 20.858274 BFGS: 73 15:25:26 -281.212072 16.812285 BFGS: 74 15:25:26 -282.384308 14.302557 BFGS: 75 15:25:26 -283.506687 12.901382 BFGS: 76 15:25:26 -284.565187 11.734193 BFGS: 77 15:25:26 -285.566537 11.043596 BFGS: 78 15:25:26 -286.494166 11.321375 BFGS: 79 15:25:26 -287.365078 16.052675 BFGS: 80 15:25:27 -288.194733 20.709889 BFGS: 81 15:25:27 -289.034105 25.080884 BFGS: 82 15:25:27 -289.975319 29.229483 BFGS: 83 15:25:27 -291.079630 32.507055 BFGS: 84 15:25:27 -292.086271 31.545183 BFGS: 85 15:25:27 -293.016832 26.860452 BFGS: 86 15:25:27 -294.242311 21.122164 BFGS: 87 15:25:27 -295.525071 14.260295 BFGS: 88 15:25:27 -296.363197 8.566361 BFGS: 89 15:25:27 -296.784060 6.519265 BFGS: 90 15:25:27 -297.072450 5.412173 BFGS: 91 15:25:27 -297.212190 6.113086 BFGS: 92 15:25:27 -297.247503 5.049262 BFGS: 93 15:25:27 -297.288478 4.847344 BFGS: 94 15:25:27 -297.349918 4.615420 BFGS: 95 15:25:27 -297.405646 4.442121 BFGS: 96 15:25:27 -297.458814 4.186537 BFGS: 97 15:25:27 -297.509466 3.859568 BFGS: 98 15:25:27 -297.556854 3.486168 BFGS: 99 15:25:27 -297.600299 3.045019 BFGS: 100 15:25:27 -297.639005 2.564735 BFGS: 101 15:25:27 -297.672094 2.051882 BFGS: 102 15:25:27 -297.698662 1.506942 BFGS: 103 15:25:27 -297.717637 0.941084 BFGS: 104 15:25:27 -297.727809 0.314300 BFGS: 105 15:25:27 -297.729103 0.192580 BFGS: 106 15:25:28 -297.729268 0.217523 BFGS: 107 15:25:28 -297.729559 0.252205 BFGS: 108 15:25:28 -297.729588 0.243148 BFGS: 109 15:25:28 -297.729608 0.240155 BFGS: 110 15:25:28 -297.729614 0.238668 BFGS: 111 15:25:28 -297.729627 0.245629 BFGS: 112 15:25:28 -297.729637 0.245535 BFGS: 113 15:25:28 -297.729677 0.256146 BFGS: 114 15:25:28 -297.729751 0.264607 BFGS: 115 15:25:28 -297.729928 0.341634 BFGS: 116 15:25:28 -297.730313 0.541251 BFGS: 117 15:25:28 -297.731266 0.943260 BFGS: 118 15:25:28 -297.733851 1.804468 BFGS: 119 15:25:28 -297.735262 3.590379 BFGS: 120 15:25:28 -297.745645 3.403415 BFGS: 121 15:25:28 -297.774113 3.993083 BFGS: 122 15:25:28 -297.813534 4.807143 BFGS: 123 15:25:28 -297.888216 5.171701 BFGS: 124 15:25:28 -297.977311 5.374812 BFGS: 125 15:25:28 -298.052938 5.561305 BFGS: 126 15:25:28 -298.122159 4.820001 BFGS: 127 15:25:28 -298.194202 5.014508 BFGS: 128 15:25:28 -298.262771 5.269201 BFGS: 129 15:25:28 -298.321409 4.949746 BFGS: 130 15:25:28 -298.360994 3.807121 BFGS: 131 15:25:28 -298.379428 4.207733 BFGS: 132 15:25:29 -298.372528 3.526356 BFGS: 133 15:25:29 -298.388205 2.838362 BFGS: 134 15:25:29 -298.389576 2.731993 BFGS: 135 15:25:29 -298.393195 2.259250 BFGS: 136 15:25:29 -298.395358 2.074036 BFGS: 137 15:25:29 -298.401395 1.738723 BFGS: 138 15:25:29 -298.408670 1.789627 BFGS: 139 15:25:29 -298.421035 1.868285 BFGS: 140 15:25:29 -298.437306 2.008788 BFGS: 141 15:25:29 -298.458930 1.784341 BFGS: 142 15:25:29 -298.475517 0.931819 BFGS: 143 15:25:29 -298.481781 0.530298 BFGS: 144 15:25:29 -298.482463 0.282907 BFGS: 145 15:25:29 -298.482644 0.139887 BFGS: 146 15:25:29 -298.482691 0.024493 BFGS: 147 15:25:29 -298.482695 0.009249 BFGS: 148 15:25:29 -298.482695 0.002346 BFGS: 149 15:25:29 -298.482695 0.000411 BFGS: 150 15:25:29 -298.482695 0.000104 BFGS: 151 15:25:29 -298.482695 0.000025 BFGS: 152 15:25:29 -298.482695 0.000012 BFGS: 153 15:25:29 -298.482695 0.000002 BFGS: 154 15:25:29 -298.482695 0.000001 BFGS: 155 15:25:29 -298.482695 0.000000 BFGS: 156 15:25:29 -298.482695 0.000000 BFGS: 157 15:25:29 -298.482695 0.000000 Minimization converged after 157 steps. Maximum force component: 9.07109106563055e-09 eV/Angstrom Maximum stress component: 6.286583294153609e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[0.25 0.25 0.80892598] [0.75 0.75 0.19107402] [0.14763342 0.25 0.68761587] [0.85236658 0.75 0.31238413] [0.35236658 0.25 0.68761587] [0.64763342 0.75 0.31238413] [0.25 0.25 0.24972216] [0.75 0.75 0.75027784]] cellpar = Cell([[2.9687487252790743, -1.2060748208969946e-17, 0.402581043896686], [1.876643134065488e-17, 3.0047535228888833, 2.465659506013854e-18], [-0.5910150138872227, 9.016916206102268e-18, 4.358315166576696]]) forces = [[ 5.89202122e-10 -1.93115644e-27 3.90591346e-10] [-5.89202122e-10 1.93115644e-27 -3.90591346e-10] [-8.22971729e-09 3.34671962e-26 -1.09359602e-09] [ 8.22971729e-09 -3.34671962e-26 1.09359602e-09] [ 8.72057596e-09 -3.29618109e-26 2.83704656e-09] [-8.72057596e-09 3.29618109e-26 -2.83704656e-09] [-3.96636393e-09 3.04365371e-26 9.07109107e-09] [ 3.96636393e-09 -3.04365371e-26 -9.07109107e-09]] stress = [ 4.00292524e-11 -4.90479181e-10 4.68068364e-10 -4.10713384e-27 6.28658329e-10 -3.26457741e-27] energy per atom = -37.31033691301539 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_mP8_11_3e_e, while relaxed is A3B_oP8_59_ae_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A3B_mP8_11_3e_e, while relaxed is A3B_oP8_59_ae_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.