element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 15:27:31 0.000322 0.0060 BFGS: 1 15:27:31 0.000321 0.0060 BFGS: 2 15:27:31 0.000039 0.0015 BFGS: 3 15:27:31 0.000011 0.0007 BFGS: 4 15:27:31 0.000002 0.0002 BFGS: 5 15:27:31 0.000001 0.0001 BFGS: 6 15:27:31 0.000000 0.0000 BFGS: 7 15:27:31 0.000000 0.0000 BFGS: 8 15:27:31 0.000000 0.0000 BFGS: 9 15:27:31 0.000000 0.0000 BFGS: 10 15:27:31 0.000000 0.0000 BFGS: 11 15:27:31 0.000000 0.0000 BFGS: 12 15:27:31 0.000000 0.0000 BFGS: 13 15:27:31 0.000000 0.0000 BFGS: 14 15:27:31 0.000000 0.0000 BFGS: 15 15:27:31 0.000000 0.0000 Minimization converged after 15 steps. Maximum force component: 5.580861076732255e-09 eV/Angstrom Maximum stress component: 2.671854408132122e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.60455641] [0.66666666 0.33333334 0.10455641] [0.66666666 0.33333334 0.39544359] [0.33333333 0.66666667 0.89544359]] cellpar = Cell([[3.745899999999987, -2.330398633082854e-31, 3.458212489703276e-40], [-1.8729499999999935, 3.2440445600361167, 1.1316733979407908e-39], [9.530371140174909e-40, 1.859834842212235e-39, 10.312884492974502]]) forces = [[-5.15740067e-49 -1.00645749e-48 -5.58086108e-09] [ 3.58340141e-42 -3.10331811e-42 -5.58086108e-09] [-3.58340141e-42 3.10331811e-42 5.58086108e-09] [ 5.15740067e-49 1.00645749e-48 5.58086108e-09]] stress = [-1.78654098e-42 -1.78654098e-42 -2.67185441e-10 1.71566888e-43 -9.90506089e-44 -2.04086707e-58] energy per atom = 1.8052644776090481e-13 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]] spacegroup = 194 cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]] ========================================= Step Time Energy fmax BFGS: 0 15:27:32 4.390563 3.6033 BFGS: 1 15:27:32 3.685057 3.0871 BFGS: 2 15:27:32 3.074791 2.6018 BFGS: 3 15:27:32 2.555199 2.1492 BFGS: 4 15:27:32 2.121265 1.7320 BFGS: 5 15:27:32 1.767204 1.3536 BFGS: 6 15:27:32 1.486198 1.0181 BFGS: 7 15:27:32 1.270157 0.8170 BFGS: 8 15:27:32 1.109684 0.6534 BFGS: 9 15:27:32 0.994129 0.5103 BFGS: 10 15:27:32 0.911413 0.4377 BFGS: 11 15:27:32 0.848408 0.4516 BFGS: 12 15:27:32 0.795630 0.4583 BFGS: 13 15:27:32 0.750841 0.4570 BFGS: 14 15:27:32 0.712682 0.4476 BFGS: 15 15:27:32 0.680239 0.4310 BFGS: 16 15:27:32 0.652931 0.4073 BFGS: 17 15:27:32 0.631043 0.3779 BFGS: 18 15:27:32 0.613964 0.3446 BFGS: 19 15:27:32 0.600943 0.3097 BFGS: 20 15:27:32 0.590252 0.3426 BFGS: 21 15:27:32 0.570734 0.3599 BFGS: 22 15:27:32 0.542215 0.3594 BFGS: 23 15:27:32 0.508266 0.3484 BFGS: 24 15:27:32 0.471702 0.3319 BFGS: 25 15:27:32 0.434526 0.3130 BFGS: 26 15:27:32 0.397920 0.2938 BFGS: 27 15:27:32 0.362629 0.2756 BFGS: 28 15:27:32 0.328651 0.2585 BFGS: 29 15:27:32 0.296031 0.2409 BFGS: 30 15:27:32 0.265128 0.2234 BFGS: 31 15:27:32 0.236152 0.2062 BFGS: 32 15:27:32 0.209198 0.1894 BFGS: 33 15:27:32 0.184286 0.1732 BFGS: 34 15:27:32 0.161393 0.1576 BFGS: 35 15:27:32 0.140465 0.1427 BFGS: 36 15:27:32 0.121433 0.1286 BFGS: 37 15:27:32 0.104218 0.1152 BFGS: 38 15:27:32 0.088734 0.1025 BFGS: 39 15:27:32 0.074890 0.0907 BFGS: 40 15:27:32 0.062592 0.0796 BFGS: 41 15:27:32 0.051747 0.0693 BFGS: 42 15:27:32 0.042258 0.0597 BFGS: 43 15:27:32 0.034031 0.0509 BFGS: 44 15:27:32 0.026969 0.0429 BFGS: 45 15:27:32 0.020979 0.0356 BFGS: 46 15:27:32 0.015968 0.0291 BFGS: 47 15:27:32 0.011841 0.0232 BFGS: 48 15:27:32 0.008509 0.0183 BFGS: 49 15:27:32 0.005881 0.0146 BFGS: 50 15:27:32 0.003869 0.0114 BFGS: 51 15:27:32 0.002387 0.0085 BFGS: 52 15:27:32 0.001349 0.0060 BFGS: 53 15:27:32 0.000674 0.0040 BFGS: 54 15:27:32 0.000278 0.0023 BFGS: 55 15:27:32 0.000084 0.0011 BFGS: 56 15:27:32 0.000025 0.0005 BFGS: 57 15:27:32 0.000007 0.0002 BFGS: 58 15:27:32 0.000002 0.0001 BFGS: 59 15:27:32 0.000000 0.0000 BFGS: 60 15:27:32 0.000000 0.0000 BFGS: 61 15:27:32 0.000000 0.0000 BFGS: 62 15:27:32 0.000000 0.0000 BFGS: 63 15:27:32 0.000000 0.0000 BFGS: 64 15:27:32 0.000000 0.0000 BFGS: 65 15:27:32 0.000000 0.0000 BFGS: 66 15:27:33 0.000000 0.0000 BFGS: 67 15:27:33 0.000000 0.0000 BFGS: 68 15:27:33 0.000000 0.0000 Minimization converged after 68 steps. Maximum force component: 2.8216401191379565e-09 eV/Angstrom Maximum stress component: 2.9107118170082917e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.46331093] [0.66666666 0.33333334 0.96331093] [0.66666666 0.33333334 0.53668907] [0.33333333 0.66666667 0.03668907]] cellpar = Cell([[5.11631262479485, 1.5979201030627018e-16, 1.4323000977674477e-35], [-2.558156312397425, 4.430856706775381, 7.163846809702437e-36], [-2.966753141772758e-36, 2.3740733477586318e-35, 7.130859895891323]]) forces = [[ 6.41514304e-37 -1.11113538e-36 -2.82164012e-09] [-1.28302860e-36 -9.39407130e-45 -2.82164012e-09] [ 1.92454291e-36 -3.33340609e-36 2.82164012e-09] [ 1.28302860e-36 9.39407130e-45 2.82164012e-09]] stress = [-2.91071182e-10 -2.91071182e-10 -1.82664250e-11 9.02571412e-46 -1.13452891e-46 -1.41746317e-25] energy per atom = 5.052981202441392e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1