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 15:34:49 0.000322 0.005982 BFGS: 1 15:34:49 0.000321 0.005964 BFGS: 2 15:34:49 0.000039 0.001472 BFGS: 3 15:34:49 0.000011 0.000651 BFGS: 4 15:34:49 0.000002 0.000233 BFGS: 5 15:34:49 0.000001 0.000091 BFGS: 6 15:34:49 0.000000 0.000034 BFGS: 7 15:34:49 0.000000 0.000013 BFGS: 8 15:34:49 0.000000 0.000005 BFGS: 9 15:34:49 0.000000 0.000002 BFGS: 10 15:34:49 0.000000 0.000001 BFGS: 11 15:34:49 0.000000 0.000000 BFGS: 12 15:34:49 0.000000 0.000000 BFGS: 13 15:34:49 0.000000 0.000000 BFGS: 14 15:34:49 0.000000 0.000000 BFGS: 15 15:34:49 0.000000 0.000000 Minimization converged after 15 steps. Maximum force component: 5.5808610767871796e-09 eV/Angstrom Maximum stress component: 2.6718544081584135e-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, -2.7356853518798716e-31, -1.1702020222132647e-39], [-1.8729499999999935, 3.2440445600361167, 7.426733874817014e-38], [1.3266366765591192e-37, -2.2734958750955454e-37, 10.312884492974506]]) forces = [[ 7.16673206e-42 1.23031191e-46 -5.58086108e-09] [-7.17915050e-47 6.20675723e-42 -5.58086108e-09] [ 7.17915050e-47 -6.20675723e-42 5.58086108e-09] [-7.16673206e-42 -1.23031191e-46 5.58086108e-09]] stress = [-1.78654098e-42 -1.78654098e-42 -2.67185441e-10 6.86937830e-43 2.35394031e-46 3.92244329e-58] energy per atom = 1.8052644776436457e-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 15:34:50 4.390563 3.603266 BFGS: 1 15:34:50 3.685057 3.087085 BFGS: 2 15:34:50 3.074791 2.601786 BFGS: 3 15:34:51 2.555199 2.149211 BFGS: 4 15:34:51 2.121265 1.732031 BFGS: 5 15:34:51 1.767204 1.353645 BFGS: 6 15:34:51 1.486198 1.018054 BFGS: 7 15:34:51 1.270157 0.816978 BFGS: 8 15:34:51 1.109684 0.653445 BFGS: 9 15:34:51 0.994129 0.510333 BFGS: 10 15:34:51 0.911413 0.437740 BFGS: 11 15:34:51 0.848408 0.451597 BFGS: 12 15:34:51 0.795630 0.458284 BFGS: 13 15:34:51 0.750841 0.457010 BFGS: 14 15:34:51 0.712682 0.447644 BFGS: 15 15:34:51 0.680239 0.431010 BFGS: 16 15:34:51 0.652931 0.407339 BFGS: 17 15:34:51 0.631043 0.377891 BFGS: 18 15:34:51 0.613964 0.344581 BFGS: 19 15:34:51 0.600943 0.309686 BFGS: 20 15:34:51 0.590252 0.342584 BFGS: 21 15:34:51 0.570734 0.359916 BFGS: 22 15:34:51 0.542215 0.359429 BFGS: 23 15:34:51 0.508266 0.348438 BFGS: 24 15:34:51 0.471702 0.331872 BFGS: 25 15:34:51 0.434526 0.313002 BFGS: 26 15:34:51 0.397920 0.293832 BFGS: 27 15:34:51 0.362629 0.275635 BFGS: 28 15:34:51 0.328651 0.258450 BFGS: 29 15:34:51 0.296031 0.240945 BFGS: 30 15:34:51 0.265128 0.223430 BFGS: 31 15:34:51 0.236152 0.206187 BFGS: 32 15:34:51 0.209198 0.189397 BFGS: 33 15:34:51 0.184286 0.173176 BFGS: 34 15:34:51 0.161393 0.157601 BFGS: 35 15:34:51 0.140465 0.142721 BFGS: 36 15:34:51 0.121433 0.128571 BFGS: 37 15:34:51 0.104218 0.115172 BFGS: 38 15:34:51 0.088734 0.102536 BFGS: 39 15:34:51 0.074890 0.090673 BFGS: 40 15:34:51 0.062592 0.079584 BFGS: 41 15:34:51 0.051747 0.069268 BFGS: 42 15:34:51 0.042258 0.059722 BFGS: 43 15:34:51 0.034031 0.050940 BFGS: 44 15:34:51 0.026969 0.042911 BFGS: 45 15:34:51 0.020979 0.035625 BFGS: 46 15:34:51 0.015968 0.029070 BFGS: 47 15:34:51 0.011841 0.023231 BFGS: 48 15:34:51 0.008509 0.018256 BFGS: 49 15:34:51 0.005881 0.014614 BFGS: 50 15:34:51 0.003869 0.011353 BFGS: 51 15:34:51 0.002387 0.008484 BFGS: 52 15:34:51 0.001349 0.006017 BFGS: 53 15:34:51 0.000674 0.003961 BFGS: 54 15:34:51 0.000278 0.002324 BFGS: 55 15:34:51 0.000084 0.001115 BFGS: 56 15:34:51 0.000025 0.000503 BFGS: 57 15:34:51 0.000007 0.000218 BFGS: 58 15:34:51 0.000002 0.000080 BFGS: 59 15:34:51 0.000000 0.000031 BFGS: 60 15:34:51 0.000000 0.000012 BFGS: 61 15:34:51 0.000000 0.000005 BFGS: 62 15:34:51 0.000000 0.000002 BFGS: 63 15:34:51 0.000000 0.000001 BFGS: 64 15:34:51 0.000000 0.000000 BFGS: 65 15:34:51 0.000000 0.000000 BFGS: 66 15:34:51 0.000000 0.000000 BFGS: 67 15:34:51 0.000000 0.000000 BFGS: 68 15:34:51 0.000000 0.000000 Minimization converged after 68 steps. Maximum force component: 2.8216401208944464e-09 eV/Angstrom Maximum stress component: 2.91071181881979e-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([[5.116312624794681, 7.943419184123894e-17, -2.0582267713977832e-36], [-2.5581563123973403, 4.430856706775235, -1.034834773098433e-35], [6.883125347910758e-37, 6.955140431215076e-36, 7.130859895891235]]) forces = [[ 5.13211442e-36 -2.22227073e-36 -2.82164012e-09] [-7.37741448e-36 1.66670305e-36 -2.82164012e-09] [-6.41514303e-36 4.44454147e-36 2.82164012e-09] [ 4.81135727e-36 -1.66670305e-36 2.82164012e-09]] stress = [-2.91071182e-10 -2.91071182e-10 -1.82664250e-11 -2.18264118e-38 -3.43676856e-39 4.47478406e-26] energy per atom = 5.05298120901919e-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