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 03:34:34 -131.745447 4.3175 BFGS: 1 03:34:34 -132.678146 4.3023 BFGS: 2 03:34:34 -133.548964 4.3448 BFGS: 3 03:34:34 -134.375307 4.3831 BFGS: 4 03:34:34 -135.174583 4.4151 BFGS: 5 03:34:34 -135.951678 4.4099 BFGS: 6 03:34:34 -136.666280 4.2704 BFGS: 7 03:34:34 -137.297563 3.9886 BFGS: 8 03:34:34 -137.884946 3.7143 BFGS: 9 03:34:34 -138.450125 3.4902 BFGS: 10 03:34:34 -138.998227 3.2945 BFGS: 11 03:34:34 -139.532102 3.1066 BFGS: 12 03:34:34 -140.016926 2.8700 BFGS: 13 03:34:34 -140.427569 2.6268 BFGS: 14 03:34:34 -140.792240 2.4093 BFGS: 15 03:34:34 -141.134605 2.2966 BFGS: 16 03:34:34 -141.467572 2.3511 BFGS: 17 03:34:34 -141.797372 2.6836 BFGS: 18 03:34:34 -142.115917 2.8985 BFGS: 19 03:34:34 -142.410280 2.9177 BFGS: 20 03:34:34 -142.679271 2.7179 BFGS: 21 03:34:34 -142.909133 2.3368 BFGS: 22 03:34:34 -143.072080 1.8702 BFGS: 23 03:34:34 -143.193973 1.5478 BFGS: 24 03:34:34 -143.296867 1.9793 BFGS: 25 03:34:34 -143.397404 2.1990 BFGS: 26 03:34:34 -143.498084 2.2748 BFGS: 27 03:34:34 -143.597761 2.2258 BFGS: 28 03:34:34 -143.697830 2.0208 BFGS: 29 03:34:34 -143.801383 1.5549 BFGS: 30 03:34:34 -143.877699 1.1462 BFGS: 31 03:34:34 -143.934372 0.7693 BFGS: 32 03:34:34 -143.970927 0.6464 BFGS: 33 03:34:34 -143.987029 0.6503 BFGS: 34 03:34:34 -144.005862 0.6151 BFGS: 35 03:34:34 -144.028192 0.7958 BFGS: 36 03:34:34 -144.054839 0.6965 BFGS: 37 03:34:34 -144.080492 0.6500 BFGS: 38 03:34:34 -144.099098 0.8849 BFGS: 39 03:34:34 -144.131718 0.9802 BFGS: 40 03:34:34 -144.163308 0.9440 BFGS: 41 03:34:34 -144.207515 0.7950 BFGS: 42 03:34:34 -144.228106 0.4077 BFGS: 43 03:34:34 -144.241943 0.3085 BFGS: 44 03:34:34 -144.249391 0.2414 BFGS: 45 03:34:34 -144.252173 0.1646 BFGS: 46 03:34:34 -144.253993 0.1357 BFGS: 47 03:34:34 -144.255479 0.1057 BFGS: 48 03:34:34 -144.256163 0.0592 BFGS: 49 03:34:34 -144.256315 0.0414 BFGS: 50 03:34:34 -144.256343 0.0256 BFGS: 51 03:34:34 -144.256363 0.0174 BFGS: 52 03:34:34 -144.256391 0.0149 BFGS: 53 03:34:34 -144.256401 0.0061 BFGS: 54 03:34:34 -144.256403 0.0032 BFGS: 55 03:34:34 -144.256404 0.0024 BFGS: 56 03:34:34 -144.256405 0.0024 BFGS: 57 03:34:34 -144.256405 0.0020 BFGS: 58 03:34:34 -144.256406 0.0018 BFGS: 59 03:34:34 -144.256406 0.0009 BFGS: 60 03:34:34 -144.256406 0.0003 BFGS: 61 03:34:34 -144.256406 0.0001 BFGS: 62 03:34:34 -144.256406 0.0000 BFGS: 63 03:34:34 -144.256406 0.0000 BFGS: 64 03:34:34 -144.256406 0.0000 BFGS: 65 03:34:34 -144.256406 0.0000 BFGS: 66 03:34:34 -144.256406 0.0000 BFGS: 67 03:34:34 -144.256406 0.0000 BFGS: 68 03:34:34 -144.256406 0.0000 BFGS: 69 03:34:34 -144.256406 0.0000 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 03:34:35 -124.039226 3.4758 BFGS: 1 03:34:35 -124.897975 3.1679 BFGS: 2 03:34:35 -125.573315 2.4854 BFGS: 3 03:34:35 -126.057773 2.2955 BFGS: 4 03:34:35 -126.493976 2.2681 BFGS: 5 03:34:35 -126.908724 2.2232 BFGS: 6 03:34:35 -127.300468 2.1639 BFGS: 7 03:34:35 -127.673458 2.2336 BFGS: 8 03:34:35 -128.033727 2.5540 BFGS: 9 03:34:35 -128.384787 2.7991 BFGS: 10 03:34:35 -128.717954 2.4519 BFGS: 11 03:34:35 -128.954049 1.5967 BFGS: 12 03:34:35 -129.102402 1.1601 BFGS: 13 03:34:35 -129.237685 1.2938 BFGS: 14 03:34:35 -129.383627 1.5300 BFGS: 15 03:34:35 -129.533742 1.8155 BFGS: 16 03:34:35 -129.786361 1.9344 BFGS: 17 03:34:35 -130.098806 1.9542 BFGS: 18 03:34:35 -130.408484 2.0000 BFGS: 19 03:34:35 -130.729470 2.0584 BFGS: 20 03:34:35 -131.059642 2.1300 BFGS: 21 03:34:35 -131.402348 2.2421 BFGS: 22 03:34:35 -131.759424 2.3241 BFGS: 23 03:34:35 -132.130126 2.3765 BFGS: 24 03:34:35 -132.513014 2.4144 BFGS: 25 03:34:35 -132.909004 2.4606 BFGS: 26 03:34:35 -133.320668 2.5130 BFGS: 27 03:34:35 -133.750127 2.6457 BFGS: 28 03:34:35 -134.200023 2.8259 BFGS: 29 03:34:35 -134.672965 3.0315 BFGS: 30 03:34:35 -135.170881 3.2525 BFGS: 31 03:34:35 -135.693317 3.4709 BFGS: 32 03:34:35 -136.234392 3.6459 BFGS: 33 03:34:35 -136.819572 3.8561 BFGS: 34 03:34:35 -137.453599 4.0851 BFGS: 35 03:34:35 -138.137106 4.2192 BFGS: 36 03:34:35 -138.847648 4.2190 BFGS: 37 03:34:35 -139.568698 4.1229 BFGS: 38 03:34:35 -140.269369 3.8873 BFGS: 39 03:34:35 -140.892838 3.5493 BFGS: 40 03:34:35 -141.427366 3.1998 BFGS: 41 03:34:35 -141.890870 2.8475 BFGS: 42 03:34:35 -142.277212 2.5037 BFGS: 43 03:34:35 -142.589340 2.2519 BFGS: 44 03:34:35 -142.828800 2.1972 BFGS: 45 03:34:35 -143.012480 1.9612 BFGS: 46 03:34:35 -143.154320 1.6631 BFGS: 47 03:34:35 -143.271275 1.3450 BFGS: 48 03:34:35 -143.366270 1.4978 BFGS: 49 03:34:35 -143.454555 1.6527 BFGS: 50 03:34:35 -143.550518 1.6571 BFGS: 51 03:34:35 -143.656673 1.4697 BFGS: 52 03:34:35 -143.765378 1.0924 BFGS: 53 03:34:35 -143.868752 0.8107 BFGS: 54 03:34:35 -143.911171 0.8678 BFGS: 55 03:34:35 -143.930761 0.4945 BFGS: 56 03:34:35 -143.947674 0.3690 BFGS: 57 03:34:35 -143.966396 0.3263 BFGS: 58 03:34:36 -143.983432 0.3796 BFGS: 59 03:34:36 -143.993033 0.3912 BFGS: 60 03:34:36 -144.006757 0.4054 BFGS: 61 03:34:36 -144.018911 0.2814 BFGS: 62 03:34:36 -144.028799 0.3875 BFGS: 63 03:34:36 -144.035941 0.4034 BFGS: 64 03:34:36 -144.045352 0.3069 BFGS: 65 03:34:36 -144.057530 0.2550 BFGS: 66 03:34:36 -144.074267 0.5933 BFGS: 67 03:34:36 -144.091080 0.9725 BFGS: 68 03:34:36 -144.109192 1.1645 BFGS: 69 03:34:36 -144.110772 1.4633 BFGS: 70 03:34:36 -144.134074 1.1744 BFGS: 71 03:34:36 -144.156975 1.0115 BFGS: 72 03:34:36 -144.179173 0.7080 BFGS: 73 03:34:36 -144.203132 0.5442 BFGS: 74 03:34:36 -144.219493 0.4854 BFGS: 75 03:34:36 -144.230647 0.3697 BFGS: 76 03:34:36 -144.248933 0.3217 BFGS: 77 03:34:36 -144.253236 0.1603 BFGS: 78 03:34:36 -144.254557 0.0711 BFGS: 79 03:34:36 -144.254850 0.0646 BFGS: 80 03:34:36 -144.255535 0.0577 BFGS: 81 03:34:36 -144.255950 0.0624 BFGS: 82 03:34:36 -144.256170 0.0435 BFGS: 83 03:34:36 -144.256307 0.0341 BFGS: 84 03:34:36 -144.256368 0.0228 BFGS: 85 03:34:36 -144.256397 0.0134 BFGS: 86 03:34:36 -144.256405 0.0037 BFGS: 87 03:34:36 -144.256406 0.0007 BFGS: 88 03:34:36 -144.256406 0.0005 BFGS: 89 03:34:36 -144.256406 0.0002 BFGS: 90 03:34:36 -144.256406 0.0001 BFGS: 91 03:34:36 -144.256406 0.0000 BFGS: 92 03:34:36 -144.256406 0.0000 BFGS: 93 03:34:36 -144.256406 0.0000 BFGS: 94 03:34:36 -144.256406 0.0000 BFGS: 95 03:34:36 -144.256406 0.0000 BFGS: 96 03:34:36 -144.256406 0.0000 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