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 09:24:31 0.000322 0.005982 BFGS: 1 09:24:31 0.000321 0.005964 BFGS: 2 09:24:31 0.000039 0.001472 BFGS: 3 09:24:31 0.000011 0.000651 BFGS: 4 09:24:32 0.000002 0.000233 BFGS: 5 09:24:32 0.000001 0.000091 BFGS: 6 09:24:32 0.000000 0.000034 BFGS: 7 09:24:32 0.000000 0.000013 BFGS: 8 09:24:32 0.000000 0.000005 BFGS: 9 09:24:32 0.000000 0.000002 BFGS: 10 09:24:32 0.000000 0.000001 BFGS: 11 09:24:32 0.000000 0.000000 BFGS: 12 09:24:32 0.000000 0.000000 BFGS: 13 09:24:32 0.000000 0.000000 BFGS: 14 09:24:32 0.000000 0.000000 BFGS: 15 09:24:32 0.000000 0.000000 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 09:24:41 4.390563 3.603266 BFGS: 1 09:24:41 3.685057 3.087085 BFGS: 2 09:24:41 3.074791 2.601786 BFGS: 3 09:24:41 2.555199 2.149211 BFGS: 4 09:24:41 2.121265 1.732031 BFGS: 5 09:24:42 1.767204 1.353645 BFGS: 6 09:24:42 1.486198 1.018054 BFGS: 7 09:24:42 1.270157 0.816978 BFGS: 8 09:24:42 1.109684 0.653445 BFGS: 9 09:24:42 0.994129 0.510333 BFGS: 10 09:24:42 0.911413 0.437740 BFGS: 11 09:24:42 0.848408 0.451597 BFGS: 12 09:24:42 0.795630 0.458284 BFGS: 13 09:24:42 0.750841 0.457010 BFGS: 14 09:24:42 0.712682 0.447644 BFGS: 15 09:24:42 0.680239 0.431010 BFGS: 16 09:24:42 0.652931 0.407339 BFGS: 17 09:24:42 0.631043 0.377891 BFGS: 18 09:24:42 0.613964 0.344581 BFGS: 19 09:24:43 0.600943 0.309686 BFGS: 20 09:24:43 0.590252 0.342584 BFGS: 21 09:24:43 0.570734 0.359916 BFGS: 22 09:24:43 0.542215 0.359429 BFGS: 23 09:24:43 0.508266 0.348438 BFGS: 24 09:24:43 0.471702 0.331872 BFGS: 25 09:24:43 0.434526 0.313002 BFGS: 26 09:24:43 0.397920 0.293832 BFGS: 27 09:24:43 0.362629 0.275635 BFGS: 28 09:24:43 0.328651 0.258450 BFGS: 29 09:24:43 0.296031 0.240945 BFGS: 30 09:24:43 0.265128 0.223430 BFGS: 31 09:24:43 0.236152 0.206187 BFGS: 32 09:24:43 0.209198 0.189397 BFGS: 33 09:24:44 0.184286 0.173176 BFGS: 34 09:24:44 0.161393 0.157601 BFGS: 35 09:24:44 0.140465 0.142721 BFGS: 36 09:24:44 0.121433 0.128571 BFGS: 37 09:24:44 0.104218 0.115172 BFGS: 38 09:24:44 0.088734 0.102536 BFGS: 39 09:24:44 0.074890 0.090673 BFGS: 40 09:24:44 0.062592 0.079584 BFGS: 41 09:24:44 0.051747 0.069268 BFGS: 42 09:24:44 0.042258 0.059722 BFGS: 43 09:24:44 0.034031 0.050940 BFGS: 44 09:24:44 0.026969 0.042911 BFGS: 45 09:24:44 0.020979 0.035625 BFGS: 46 09:24:44 0.015968 0.029070 BFGS: 47 09:24:45 0.011841 0.023231 BFGS: 48 09:24:45 0.008509 0.018256 BFGS: 49 09:24:45 0.005881 0.014614 BFGS: 50 09:24:45 0.003869 0.011353 BFGS: 51 09:24:45 0.002387 0.008484 BFGS: 52 09:24:45 0.001349 0.006017 BFGS: 53 09:24:45 0.000674 0.003961 BFGS: 54 09:24:45 0.000278 0.002324 BFGS: 55 09:24:45 0.000084 0.001115 BFGS: 56 09:24:45 0.000025 0.000503 BFGS: 57 09:24:45 0.000007 0.000218 BFGS: 58 09:24:45 0.000002 0.000080 BFGS: 59 09:24:45 0.000000 0.000031 BFGS: 60 09:24:45 0.000000 0.000012 BFGS: 61 09:24:45 0.000000 0.000005 BFGS: 62 09:24:46 0.000000 0.000002 BFGS: 63 09:24:46 0.000000 0.000001 BFGS: 64 09:24:46 0.000000 0.000000 BFGS: 65 09:24:46 0.000000 0.000000 BFGS: 66 09:24:46 0.000000 0.000000 BFGS: 67 09:24:46 0.000000 0.000000 BFGS: 68 09:24:46 0.000000 0.000000 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