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: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== 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 15:18:26 -131.745447 4.317493 BFGS: 1 15:18:26 -132.678146 4.302275 BFGS: 2 15:18:26 -133.548964 4.344839 BFGS: 3 15:18:26 -134.375307 4.383069 BFGS: 4 15:18:26 -135.174583 4.415138 BFGS: 5 15:18:26 -135.951678 4.409876 BFGS: 6 15:18:26 -136.666280 4.270430 BFGS: 7 15:18:26 -137.297563 3.988593 BFGS: 8 15:18:26 -137.884946 3.714264 BFGS: 9 15:18:26 -138.450125 3.490186 BFGS: 10 15:18:26 -138.998227 3.294479 BFGS: 11 15:18:26 -139.532102 3.106555 BFGS: 12 15:18:26 -140.016926 2.869995 BFGS: 13 15:18:26 -140.427569 2.626811 BFGS: 14 15:18:26 -140.792240 2.409291 BFGS: 15 15:18:26 -141.134605 2.296596 BFGS: 16 15:18:26 -141.467572 2.351146 BFGS: 17 15:18:26 -141.797372 2.683559 BFGS: 18 15:18:26 -142.115917 2.898467 BFGS: 19 15:18:26 -142.410280 2.917726 BFGS: 20 15:18:26 -142.679271 2.717894 BFGS: 21 15:18:26 -142.909133 2.336754 BFGS: 22 15:18:26 -143.072080 1.870182 BFGS: 23 15:18:26 -143.193973 1.547789 BFGS: 24 15:18:26 -143.296867 1.979298 BFGS: 25 15:18:26 -143.397404 2.198978 BFGS: 26 15:18:26 -143.498084 2.274777 BFGS: 27 15:18:26 -143.597761 2.225848 BFGS: 28 15:18:26 -143.697830 2.020839 BFGS: 29 15:18:26 -143.801383 1.554924 BFGS: 30 15:18:26 -143.877699 1.146242 BFGS: 31 15:18:26 -143.934372 0.769270 BFGS: 32 15:18:26 -143.970927 0.646389 BFGS: 33 15:18:26 -143.987029 0.650288 BFGS: 34 15:18:26 -144.005862 0.615074 BFGS: 35 15:18:26 -144.028192 0.795809 BFGS: 36 15:18:26 -144.054839 0.696460 BFGS: 37 15:18:26 -144.080492 0.650010 BFGS: 38 15:18:26 -144.099098 0.884868 BFGS: 39 15:18:26 -144.131718 0.980215 BFGS: 40 15:18:26 -144.163308 0.943977 BFGS: 41 15:18:26 -144.207515 0.794980 BFGS: 42 15:18:26 -144.228106 0.407722 BFGS: 43 15:18:26 -144.241943 0.308514 BFGS: 44 15:18:26 -144.249391 0.241439 BFGS: 45 15:18:26 -144.252173 0.164580 BFGS: 46 15:18:26 -144.253993 0.135715 BFGS: 47 15:18:26 -144.255479 0.105660 BFGS: 48 15:18:26 -144.256163 0.059220 BFGS: 49 15:18:26 -144.256315 0.041351 BFGS: 50 15:18:26 -144.256343 0.025571 BFGS: 51 15:18:26 -144.256363 0.017366 BFGS: 52 15:18:26 -144.256391 0.014892 BFGS: 53 15:18:26 -144.256401 0.006119 BFGS: 54 15:18:26 -144.256403 0.003174 BFGS: 55 15:18:26 -144.256404 0.002425 BFGS: 56 15:18:26 -144.256405 0.002433 BFGS: 57 15:18:26 -144.256405 0.002021 BFGS: 58 15:18:26 -144.256406 0.001834 BFGS: 59 15:18:26 -144.256406 0.000851 BFGS: 60 15:18:26 -144.256406 0.000295 BFGS: 61 15:18:26 -144.256406 0.000083 BFGS: 62 15:18:26 -144.256406 0.000015 BFGS: 63 15:18:27 -144.256406 0.000004 BFGS: 64 15:18:27 -144.256406 0.000001 BFGS: 65 15:18:27 -144.256406 0.000000 BFGS: 66 15:18:27 -144.256406 0.000000 BFGS: 67 15:18:27 -144.256406 0.000000 BFGS: 68 15:18:27 -144.256406 0.000000 BFGS: 69 15:18:27 -144.256406 0.000000 Minimization converged after 69 steps. Maximum force component: 3.1835078748501666e-09 eV/Angstrom Maximum stress component: 2.5007227269311657e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[0.40967661 0.25 0.93463354] [0.59032339 0.75 0.06536646] [0.878067 0.25 0.03963799] [0.121933 0.75 0.96036201] [0.1014639 0.25 0.7208953 ] [0.8985361 0.75 0.2791047 ] [0.33189927 0.25 0.32528492] [0.66810073 0.75 0.67471508]] cellpar = Cell([[2.8874695594879447, -2.286343534149499e-19, -0.10115114411168936], [-2.3009613240426574e-19, 2.62640102680006, 6.32058258313708e-18], [1.0023594891966996, 7.132011474685272e-18, 4.54786436110244]]) forces = [[-3.18350787e-09 4.56877439e-27 2.85750499e-09] [ 3.18350787e-09 -4.56877439e-27 -2.85750499e-09] [-7.65481463e-10 -9.75456896e-28 -6.34260588e-10] [ 7.65481463e-10 9.75456896e-28 6.34260588e-10] [ 2.96895024e-09 1.19342630e-27 8.03843103e-10] [-2.96895024e-09 -1.19342630e-27 -8.03843103e-10] [ 2.32117697e-09 6.71787692e-28 4.62426467e-10] [-2.32117697e-09 -6.71787692e-28 -4.62426467e-10]] stress = [-5.12981623e-11 -2.29943425e-10 2.50072273e-10 1.32938894e-29 1.17482528e-10 1.34309751e-29] energy per atom = -18.032050721772407 =============================================== ==== 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 15:18:28 -124.039226 3.475763 BFGS: 1 15:18:28 -124.897975 3.167906 BFGS: 2 15:18:28 -125.573315 2.485351 BFGS: 3 15:18:28 -126.057773 2.295465 BFGS: 4 15:18:28 -126.493976 2.268105 BFGS: 5 15:18:28 -126.908724 2.223221 BFGS: 6 15:18:28 -127.300468 2.163853 BFGS: 7 15:18:28 -127.673458 2.233554 BFGS: 8 15:18:28 -128.033727 2.554025 BFGS: 9 15:18:28 -128.384787 2.799100 BFGS: 10 15:18:28 -128.717954 2.451895 BFGS: 11 15:18:28 -128.954049 1.596718 BFGS: 12 15:18:28 -129.102402 1.160088 BFGS: 13 15:18:28 -129.237685 1.293782 BFGS: 14 15:18:28 -129.383627 1.530001 BFGS: 15 15:18:28 -129.533742 1.815535 BFGS: 16 15:18:28 -129.786361 1.934414 BFGS: 17 15:18:28 -130.098806 1.954190 BFGS: 18 15:18:28 -130.408484 2.000007 BFGS: 19 15:18:28 -130.729470 2.058442 BFGS: 20 15:18:28 -131.059642 2.129971 BFGS: 21 15:18:28 -131.402348 2.242110 BFGS: 22 15:18:28 -131.759424 2.324058 BFGS: 23 15:18:28 -132.130126 2.376529 BFGS: 24 15:18:28 -132.513014 2.414367 BFGS: 25 15:18:28 -132.909004 2.460614 BFGS: 26 15:18:28 -133.320668 2.513038 BFGS: 27 15:18:28 -133.750127 2.645725 BFGS: 28 15:18:28 -134.200023 2.825871 BFGS: 29 15:18:28 -134.672965 3.031516 BFGS: 30 15:18:28 -135.170881 3.252526 BFGS: 31 15:18:28 -135.693317 3.470868 BFGS: 32 15:18:28 -136.234392 3.645946 BFGS: 33 15:18:28 -136.819572 3.856127 BFGS: 34 15:18:28 -137.453599 4.085087 BFGS: 35 15:18:28 -138.137106 4.219178 BFGS: 36 15:18:28 -138.847648 4.219010 BFGS: 37 15:18:28 -139.568698 4.122936 BFGS: 38 15:18:28 -140.269369 3.887315 BFGS: 39 15:18:28 -140.892838 3.549251 BFGS: 40 15:18:28 -141.427366 3.199836 BFGS: 41 15:18:28 -141.890870 2.847454 BFGS: 42 15:18:28 -142.277212 2.503727 BFGS: 43 15:18:28 -142.589340 2.251891 BFGS: 44 15:18:28 -142.828800 2.197156 BFGS: 45 15:18:28 -143.012480 1.961204 BFGS: 46 15:18:28 -143.154320 1.663130 BFGS: 47 15:18:28 -143.271275 1.344967 BFGS: 48 15:18:28 -143.366270 1.497814 BFGS: 49 15:18:28 -143.454555 1.652696 BFGS: 50 15:18:28 -143.550518 1.657126 BFGS: 51 15:18:28 -143.656673 1.469661 BFGS: 52 15:18:28 -143.765378 1.092355 BFGS: 53 15:18:28 -143.868752 0.810704 BFGS: 54 15:18:28 -143.911171 0.867806 BFGS: 55 15:18:28 -143.930761 0.494465 BFGS: 56 15:18:28 -143.947674 0.368977 BFGS: 57 15:18:28 -143.966396 0.326332 BFGS: 58 15:18:28 -143.983432 0.379605 BFGS: 59 15:18:28 -143.993033 0.391203 BFGS: 60 15:18:28 -144.006757 0.405425 BFGS: 61 15:18:28 -144.018911 0.281378 BFGS: 62 15:18:28 -144.028799 0.387489 BFGS: 63 15:18:28 -144.035941 0.403426 BFGS: 64 15:18:28 -144.045352 0.306895 BFGS: 65 15:18:28 -144.057530 0.255017 BFGS: 66 15:18:28 -144.074267 0.593286 BFGS: 67 15:18:28 -144.091080 0.972518 BFGS: 68 15:18:28 -144.109192 1.164530 BFGS: 69 15:18:28 -144.110772 1.463257 BFGS: 70 15:18:28 -144.134074 1.174445 BFGS: 71 15:18:28 -144.156975 1.011474 BFGS: 72 15:18:28 -144.179173 0.708012 BFGS: 73 15:18:28 -144.203132 0.544197 BFGS: 74 15:18:28 -144.219493 0.485391 BFGS: 75 15:18:28 -144.230647 0.369685 BFGS: 76 15:18:28 -144.248933 0.321680 BFGS: 77 15:18:28 -144.253236 0.160330 BFGS: 78 15:18:28 -144.254557 0.071062 BFGS: 79 15:18:28 -144.254850 0.064622 BFGS: 80 15:18:28 -144.255535 0.057699 BFGS: 81 15:18:28 -144.255950 0.062414 BFGS: 82 15:18:28 -144.256170 0.043494 BFGS: 83 15:18:28 -144.256307 0.034110 BFGS: 84 15:18:28 -144.256368 0.022765 BFGS: 85 15:18:28 -144.256397 0.013449 BFGS: 86 15:18:28 -144.256405 0.003699 BFGS: 87 15:18:28 -144.256406 0.000682 BFGS: 88 15:18:28 -144.256406 0.000486 BFGS: 89 15:18:28 -144.256406 0.000232 BFGS: 90 15:18:28 -144.256406 0.000081 BFGS: 91 15:18:28 -144.256406 0.000021 BFGS: 92 15:18:28 -144.256406 0.000003 BFGS: 93 15:18:28 -144.256406 0.000000 BFGS: 94 15:18:28 -144.256406 0.000000 BFGS: 95 15:18:28 -144.256406 0.000000 BFGS: 96 15:18:29 -144.256406 0.000000 Minimization converged after 96 steps. Maximum force component: 3.820704736964832e-09 eV/Angstrom Maximum stress component: 2.0095821907512323e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[0.40967661 0.25 0.93463354] [0.59032339 0.75 0.06536646] [0.878067 0.25 0.03963799] [0.121933 0.75 0.96036201] [0.1014639 0.25 0.7208953 ] [0.8985361 0.75 0.2791047 ] [0.33189927 0.25 0.32528492] [0.66810073 0.75 0.67471508]] cellpar = Cell([[2.8874322984817735, 1.2580214532499614e-18, -0.1022092594530003], [1.362963927900584e-18, 2.626401026811483, -3.949011796884852e-18], [1.0040260008893862, -8.315373775249342e-18, 4.5474967379791185]]) forces = [[-1.11051773e-09 -7.70358452e-27 3.82070474e-09] [ 1.11051773e-09 7.70358452e-27 -3.82070474e-09] [ 2.80349059e-09 4.70456581e-27 -1.92193788e-09] [-2.80349059e-09 -4.70456581e-27 1.92193788e-09] [-2.95976700e-10 1.67397381e-27 -9.33548736e-10] [ 2.95976700e-10 -1.67397381e-27 9.33548736e-10] [-2.22954156e-09 -2.17386065e-27 7.08545608e-10] [ 2.22954156e-09 2.17386065e-27 -7.08545608e-10]] stress = [-3.85710634e-11 1.40707362e-11 2.00958219e-10 -7.69623019e-29 1.03293683e-10 1.40240102e-29] energy per atom = -18.032050721772404 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0