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 03:19:12 -194.320271 107.4623 BFGS: 1 03:19:12 -202.668646 52.4064 BFGS: 2 03:19:12 -205.922035 46.2928 BFGS: 3 03:19:12 -208.790145 38.7157 BFGS: 4 03:19:12 -211.481357 30.5733 BFGS: 5 03:19:12 -213.984208 25.7892 BFGS: 6 03:19:12 -216.369933 21.9709 BFGS: 7 03:19:12 -218.630966 18.9412 BFGS: 8 03:19:12 -220.859041 16.2669 BFGS: 9 03:19:12 -223.076124 13.8381 BFGS: 10 03:19:13 -225.324859 12.7745 BFGS: 11 03:19:13 -227.581053 13.3782 BFGS: 12 03:19:13 -229.906014 13.9504 BFGS: 13 03:19:13 -232.243478 14.3523 BFGS: 14 03:19:13 -234.644770 14.6780 BFGS: 15 03:19:13 -237.053974 14.7737 BFGS: 16 03:19:13 -239.503935 14.7556 BFGS: 17 03:19:13 -241.930716 14.5407 BFGS: 18 03:19:13 -244.279359 14.2389 BFGS: 19 03:19:13 -246.600187 17.4807 BFGS: 20 03:19:13 -248.804938 20.6160 BFGS: 21 03:19:13 -251.004083 26.5260 BFGS: 22 03:19:13 -252.676014 30.2810 BFGS: 23 03:19:13 -254.129038 34.7934 BFGS: 24 03:19:13 -255.646721 39.1443 BFGS: 25 03:19:13 -257.583016 42.7576 BFGS: 26 03:19:13 -260.405729 46.5763 BFGS: 27 03:19:13 -263.429021 50.5134 BFGS: 28 03:19:13 -264.133657 50.3786 BFGS: 29 03:19:13 -265.893946 51.4191 BFGS: 30 03:19:13 -267.405510 54.0880 BFGS: 31 03:19:13 -268.738580 52.1177 BFGS: 32 03:19:13 -270.094502 51.7634 BFGS: 33 03:19:13 -271.305764 51.8835 BFGS: 34 03:19:13 -271.938453 46.1632 BFGS: 35 03:19:13 -273.079256 32.5944 BFGS: 36 03:19:13 -274.472775 31.1528 BFGS: 37 03:19:13 -275.748302 30.2888 BFGS: 38 03:19:13 -276.809236 29.2820 BFGS: 39 03:19:13 -277.660683 28.1921 BFGS: 40 03:19:14 -278.336013 26.9410 BFGS: 41 03:19:14 -278.886999 25.4650 BFGS: 42 03:19:14 -279.356452 25.8117 BFGS: 43 03:19:14 -279.761095 26.2507 BFGS: 44 03:19:14 -280.110189 27.6522 BFGS: 45 03:19:14 -280.411446 28.8129 BFGS: 46 03:19:14 -280.680880 29.0189 BFGS: 47 03:19:14 -280.937694 28.4494 BFGS: 48 03:19:14 -281.210754 27.2181 BFGS: 49 03:19:14 -281.524203 25.5597 BFGS: 50 03:19:14 -281.905973 23.5866 BFGS: 51 03:19:14 -282.374975 21.5986 BFGS: 52 03:19:14 -282.945716 19.7319 BFGS: 53 03:19:14 -283.604712 18.3034 BFGS: 54 03:19:14 -284.328150 18.2185 BFGS: 55 03:19:14 -285.069872 19.8604 BFGS: 56 03:19:14 -286.217037 23.2857 BFGS: 57 03:19:14 -288.208251 30.7007 BFGS: 58 03:19:14 -290.267075 29.1793 BFGS: 59 03:19:14 -290.406997 24.2114 BFGS: 60 03:19:14 -291.583048 17.7987 BFGS: 61 03:19:14 -291.992222 17.7926 BFGS: 62 03:19:14 -292.293529 17.5193 BFGS: 63 03:19:14 -292.531611 18.1117 BFGS: 64 03:19:14 -292.704241 19.2651 BFGS: 65 03:19:14 -292.801043 20.3963 BFGS: 66 03:19:14 -292.884911 21.6896 BFGS: 67 03:19:14 -292.980005 23.0183 BFGS: 68 03:19:14 -293.107806 24.1600 BFGS: 69 03:19:15 -293.231438 24.7086 BFGS: 70 03:19:15 -293.355336 24.8864 BFGS: 71 03:19:15 -293.477625 24.8153 BFGS: 72 03:19:15 -293.594956 24.5390 BFGS: 73 03:19:15 -293.701417 24.1430 BFGS: 74 03:19:15 -293.792524 23.6470 BFGS: 75 03:19:15 -293.864644 23.0841 BFGS: 76 03:19:15 -293.918748 22.4980 BFGS: 77 03:19:15 -293.960622 22.0172 BFGS: 78 03:19:15 -294.014604 21.5596 BFGS: 79 03:19:15 -294.098673 21.0602 BFGS: 80 03:19:15 -294.224037 20.4814 BFGS: 81 03:19:15 -294.394734 19.7950 BFGS: 82 03:19:15 -294.611274 18.9555 BFGS: 83 03:19:15 -294.867464 17.9972 BFGS: 84 03:19:15 -295.156827 16.9120 BFGS: 85 03:19:15 -295.465473 15.7761 BFGS: 86 03:19:15 -295.787849 14.5173 BFGS: 87 03:19:15 -296.110960 13.2316 BFGS: 88 03:19:15 -296.427666 11.8993 BFGS: 89 03:19:15 -296.728487 10.6000 BFGS: 90 03:19:15 -297.011592 9.2546 BFGS: 91 03:19:15 -297.268430 8.0098 BFGS: 92 03:19:15 -297.504770 6.6662 BFGS: 93 03:19:15 -297.707149 5.5693 BFGS: 94 03:19:15 -297.896142 4.4263 BFGS: 95 03:19:15 -298.027135 4.4654 BFGS: 96 03:19:15 -298.180522 4.1304 BFGS: 97 03:19:16 -298.243598 3.7957 BFGS: 98 03:19:16 -298.300901 3.7282 BFGS: 99 03:19:16 -298.329727 3.3963 BFGS: 100 03:19:16 -298.348461 2.9241 BFGS: 101 03:19:16 -298.389966 1.1931 BFGS: 102 03:19:16 -298.409170 1.3435 BFGS: 103 03:19:16 -298.420935 1.0546 BFGS: 104 03:19:16 -298.431593 1.2474 BFGS: 105 03:19:16 -298.446180 1.1383 BFGS: 106 03:19:16 -298.460909 0.9243 BFGS: 107 03:19:16 -298.474793 0.6105 BFGS: 108 03:19:16 -298.480155 0.2829 BFGS: 109 03:19:16 -298.482034 0.2110 BFGS: 110 03:19:16 -298.482560 0.2093 BFGS: 111 03:19:16 -298.482672 0.0400 BFGS: 112 03:19:16 -298.482690 0.0323 BFGS: 113 03:19:16 -298.482694 0.0095 BFGS: 114 03:19:16 -298.482695 0.0029 BFGS: 115 03:19:16 -298.482695 0.0020 BFGS: 116 03:19:16 -298.482695 0.0010 BFGS: 117 03:19:16 -298.482695 0.0003 BFGS: 118 03:19:16 -298.482695 0.0001 BFGS: 119 03:19:16 -298.482695 0.0000 BFGS: 120 03:19:16 -298.482695 0.0000 BFGS: 121 03:19:16 -298.482695 0.0000 BFGS: 122 03:19:16 -298.482695 0.0000 BFGS: 123 03:19:16 -298.482695 0.0000 BFGS: 124 03:19:16 -298.482695 0.0000 BFGS: 125 03:19:17 -298.482695 0.0000 Minimization converged after 125 steps. Maximum force component: 4.253045780193508e-09 eV/Angstrom Maximum stress component: 1.8037285593039967e-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([[2.754838048914129, -5.597436548763707e-18, -1.1774582009289805], [1.587804416453272e-17, 3.0047535229131963, -1.5807209279740727e-17], [1.728584804574964, -3.2719798729489953e-17, 4.04428045652172]]) forces = [[ 9.70764732e-11 -1.44194211e-27 1.63895390e-10] [-9.70764732e-11 1.44194211e-27 -1.63895390e-10] [ 5.87053078e-11 -5.11123472e-27 7.90850595e-10] [-5.87053078e-11 5.11123472e-27 -7.90850595e-10] [ 3.54493993e-10 1.77417019e-28 -2.98428159e-10] [-3.54493993e-10 -1.77417019e-28 2.98428159e-10] [ 1.69519269e-10 2.52218650e-26 -4.25304578e-09] [-1.69519269e-10 -2.52218650e-26 4.25304578e-09]] stress = [ 4.55286667e-12 -8.31352300e-13 -1.80372856e-10 -3.11387805e-29 5.29755026e-12 -2.79977379e-29] energy per atom = -37.31033691301528 =============================================== ==== 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 03:19:18 -130.004020 249.4126 BFGS: 1 03:19:18 -150.583916 149.9148 BFGS: 2 03:19:18 -158.194160 120.8468 BFGS: 3 03:19:18 -164.775235 91.8963 BFGS: 4 03:19:18 -170.473465 58.7651 BFGS: 5 03:19:18 -173.756312 39.5594 BFGS: 6 03:19:18 -176.026171 29.5235 BFGS: 7 03:19:18 -177.435360 23.8446 BFGS: 8 03:19:18 -178.579765 20.6009 BFGS: 9 03:19:18 -179.636696 18.1746 BFGS: 10 03:19:18 -180.604209 16.7836 BFGS: 11 03:19:18 -181.534185 15.8003 BFGS: 12 03:19:18 -182.475860 15.2124 BFGS: 13 03:19:18 -183.444902 14.7071 BFGS: 14 03:19:18 -184.458557 14.3956 BFGS: 15 03:19:18 -185.523601 14.1295 BFGS: 16 03:19:18 -186.650151 13.9390 BFGS: 17 03:19:18 -187.841858 13.7795 BFGS: 18 03:19:18 -189.107646 13.7044 BFGS: 19 03:19:18 -190.446763 13.6413 BFGS: 20 03:19:18 -191.868823 14.1600 BFGS: 21 03:19:18 -193.374749 15.0399 BFGS: 22 03:19:18 -194.973693 15.9594 BFGS: 23 03:19:18 -196.664907 16.8635 BFGS: 24 03:19:18 -198.455703 17.7710 BFGS: 25 03:19:18 -200.340987 18.6449 BFGS: 26 03:19:18 -202.318824 19.4687 BFGS: 27 03:19:18 -204.372729 20.1617 BFGS: 28 03:19:19 -206.486642 20.6729 BFGS: 29 03:19:19 -208.623429 20.9429 BFGS: 30 03:19:19 -210.734130 20.8965 BFGS: 31 03:19:19 -212.764318 20.5217 BFGS: 32 03:19:19 -214.694981 19.8339 BFGS: 33 03:19:19 -216.515963 18.8895 BFGS: 34 03:19:19 -218.259388 17.8180 BFGS: 35 03:19:19 -219.948133 16.7129 BFGS: 36 03:19:19 -221.622921 15.6007 BFGS: 37 03:19:19 -223.306892 14.4380 BFGS: 38 03:19:19 -224.997906 13.1749 BFGS: 39 03:19:19 -226.684682 11.6678 BFGS: 40 03:19:19 -228.364803 9.9968 BFGS: 41 03:19:19 -230.043425 10.5146 BFGS: 42 03:19:19 -231.710840 12.5508 BFGS: 43 03:19:19 -233.365969 14.7145 BFGS: 44 03:19:19 -234.996869 16.9594 BFGS: 45 03:19:19 -236.529738 19.1702 BFGS: 46 03:19:19 -237.911999 21.2086 BFGS: 47 03:19:19 -239.150440 23.0691 BFGS: 48 03:19:19 -240.260239 24.7348 BFGS: 49 03:19:19 -241.262602 26.1885 BFGS: 50 03:19:19 -242.181567 27.4210 BFGS: 51 03:19:19 -243.052387 28.4038 BFGS: 52 03:19:19 -243.916276 29.0797 BFGS: 53 03:19:19 -244.747575 29.4064 BFGS: 54 03:19:19 -245.557362 29.4688 BFGS: 55 03:19:19 -246.367984 29.3623 BFGS: 56 03:19:19 -247.096299 29.0702 BFGS: 57 03:19:19 -247.959884 28.8670 BFGS: 58 03:19:19 -248.851091 28.9781 BFGS: 59 03:19:19 -249.887800 28.9371 BFGS: 60 03:19:20 -251.099536 28.8375 BFGS: 61 03:19:20 -252.512349 28.7466 BFGS: 62 03:19:20 -254.226217 29.1752 BFGS: 63 03:19:20 -256.343739 30.5691 BFGS: 64 03:19:20 -259.000118 32.5416 BFGS: 65 03:19:20 -262.480153 34.4232 BFGS: 66 03:19:20 -266.530447 35.5076 BFGS: 67 03:19:20 -268.879898 34.8916 BFGS: 68 03:19:20 -271.755911 34.5679 BFGS: 69 03:19:20 -274.916267 33.0193 BFGS: 70 03:19:20 -277.204181 29.4221 BFGS: 71 03:19:20 -278.629409 24.7548 BFGS: 72 03:19:20 -279.935601 20.8583 BFGS: 73 03:19:20 -281.212072 16.8123 BFGS: 74 03:19:20 -282.384308 14.3026 BFGS: 75 03:19:20 -283.506687 12.9014 BFGS: 76 03:19:20 -284.565187 11.7342 BFGS: 77 03:19:20 -285.566537 11.0436 BFGS: 78 03:19:20 -286.494166 11.3214 BFGS: 79 03:19:20 -287.365078 16.0527 BFGS: 80 03:19:20 -288.194733 20.7099 BFGS: 81 03:19:20 -289.034105 25.0809 BFGS: 82 03:19:20 -289.975319 29.2295 BFGS: 83 03:19:20 -291.079630 32.5071 BFGS: 84 03:19:20 -292.086271 31.5452 BFGS: 85 03:19:20 -293.016832 26.8605 BFGS: 86 03:19:20 -294.242311 21.1222 BFGS: 87 03:19:21 -295.525071 14.2603 BFGS: 88 03:19:21 -296.363197 8.5664 BFGS: 89 03:19:21 -296.784060 6.5193 BFGS: 90 03:19:21 -297.072450 5.4122 BFGS: 91 03:19:21 -297.212190 6.1131 BFGS: 92 03:19:21 -297.247503 5.0493 BFGS: 93 03:19:21 -297.288478 4.8473 BFGS: 94 03:19:21 -297.349918 4.6154 BFGS: 95 03:19:21 -297.405646 4.4421 BFGS: 96 03:19:21 -297.458814 4.1865 BFGS: 97 03:19:21 -297.509466 3.8596 BFGS: 98 03:19:21 -297.556854 3.4862 BFGS: 99 03:19:21 -297.600299 3.0450 BFGS: 100 03:19:21 -297.639005 2.5647 BFGS: 101 03:19:21 -297.672094 2.0519 BFGS: 102 03:19:21 -297.698662 1.5069 BFGS: 103 03:19:21 -297.717637 0.9411 BFGS: 104 03:19:21 -297.727809 0.3143 BFGS: 105 03:19:21 -297.729103 0.1926 BFGS: 106 03:19:21 -297.729268 0.2175 BFGS: 107 03:19:21 -297.729559 0.2522 BFGS: 108 03:19:21 -297.729588 0.2431 BFGS: 109 03:19:21 -297.729608 0.2402 BFGS: 110 03:19:21 -297.729614 0.2387 BFGS: 111 03:19:21 -297.729627 0.2456 BFGS: 112 03:19:21 -297.729637 0.2455 BFGS: 113 03:19:21 -297.729677 0.2561 BFGS: 114 03:19:22 -297.729751 0.2646 BFGS: 115 03:19:22 -297.729928 0.3416 BFGS: 116 03:19:22 -297.730313 0.5413 BFGS: 117 03:19:22 -297.731266 0.9433 BFGS: 118 03:19:22 -297.733851 1.8045 BFGS: 119 03:19:22 -297.735262 3.5904 BFGS: 120 03:19:22 -297.745645 3.4034 BFGS: 121 03:19:22 -297.774113 3.9931 BFGS: 122 03:19:22 -297.813534 4.8071 BFGS: 123 03:19:22 -297.888216 5.1717 BFGS: 124 03:19:22 -297.977311 5.3748 BFGS: 125 03:19:22 -298.052938 5.5613 BFGS: 126 03:19:22 -298.122159 4.8200 BFGS: 127 03:19:22 -298.194202 5.0145 BFGS: 128 03:19:22 -298.262771 5.2692 BFGS: 129 03:19:22 -298.321409 4.9497 BFGS: 130 03:19:22 -298.360994 3.8071 BFGS: 131 03:19:22 -298.379429 4.2077 BFGS: 132 03:19:22 -298.372527 3.5264 BFGS: 133 03:19:22 -298.388205 2.8384 BFGS: 134 03:19:22 -298.389576 2.7320 BFGS: 135 03:19:22 -298.393196 2.2593 BFGS: 136 03:19:22 -298.395358 2.0740 BFGS: 137 03:19:22 -298.401395 1.7387 BFGS: 138 03:19:22 -298.408669 1.7896 BFGS: 139 03:19:22 -298.421033 1.8684 BFGS: 140 03:19:22 -298.437304 2.0089 BFGS: 141 03:19:23 -298.458929 1.7845 BFGS: 142 03:19:23 -298.475516 0.9319 BFGS: 143 03:19:23 -298.481781 0.5303 BFGS: 144 03:19:23 -298.482463 0.2829 BFGS: 145 03:19:23 -298.482644 0.1399 BFGS: 146 03:19:23 -298.482691 0.0245 BFGS: 147 03:19:23 -298.482695 0.0092 BFGS: 148 03:19:23 -298.482695 0.0023 BFGS: 149 03:19:23 -298.482695 0.0004 BFGS: 150 03:19:23 -298.482695 0.0001 BFGS: 151 03:19:23 -298.482695 0.0000 BFGS: 152 03:19:23 -298.482695 0.0000 BFGS: 153 03:19:23 -298.482695 0.0000 BFGS: 154 03:19:23 -298.482695 0.0000 BFGS: 155 03:19:23 -298.482695 0.0000 BFGS: 156 03:19:23 -298.482695 0.0000 BFGS: 157 03:19:23 -298.482695 0.0000 Minimization converged after 157 steps. Maximum force component: 9.0721490051196e-09 eV/Angstrom Maximum stress component: 6.284890892536126e-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([[2.9687487392072422, 5.2528507729423005e-18, 0.4025809411863451], [-8.946786162575741e-18, 3.0047535228888864, 1.0259737833857796e-19], [-0.5910148631018254, -1.5665683538647237e-18, 4.3583151870241394]]) forces = [[ 5.88837539e-10 1.00477330e-27 3.91003242e-10] [-5.88837539e-10 -1.00477330e-27 -3.91003242e-10] [-8.22602350e-09 -1.45575486e-26 -1.09359803e-09] [ 8.22602350e-09 1.45575486e-26 1.09359803e-09] [ 8.71703766e-09 1.52297296e-26 2.83565515e-09] [-8.71703766e-09 -1.52297296e-26 -2.83565515e-09] [-3.96567819e-09 -8.14448912e-27 9.07214901e-09] [ 3.96567819e-09 8.14448912e-27 -9.07214901e-09]] stress = [ 4.01711735e-11 -4.90437442e-10 4.67984631e-10 1.95754188e-27 6.28489089e-10 1.55667151e-27] energy per atom = -37.31033691301536 =============================================== 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.