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: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== 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 14:34:14 -0.177810 0.302008 BFGS: 1 14:34:14 -0.181657 0.307713 BFGS: 2 14:34:14 -0.232104 0.380831 BFGS: 3 14:34:14 -0.294875 0.468057 BFGS: 4 14:34:14 -0.372516 0.571226 BFGS: 5 14:34:14 -0.467989 0.692184 BFGS: 6 14:34:14 -0.584727 0.832709 BFGS: 7 14:34:14 -0.726682 0.994400 BFGS: 8 14:34:14 -0.898384 1.178537 BFGS: 9 14:34:14 -1.104979 1.385876 BFGS: 10 14:34:14 -1.352269 1.616372 BFGS: 11 14:34:14 -1.646703 1.868803 BFGS: 12 14:34:14 -1.995323 2.140256 BFGS: 13 14:34:14 -2.405599 2.425448 BFGS: 14 14:34:14 -2.885122 2.715823 BFGS: 15 14:34:14 -3.441037 2.998375 BFGS: 16 14:34:14 -4.079101 3.254124 BFGS: 17 14:34:14 -4.802102 3.456159 BFGS: 18 14:34:14 -5.607260 3.567138 BFGS: 19 14:34:14 -6.481830 3.675681 BFGS: 20 14:34:14 -7.385092 3.617389 BFGS: 21 14:34:14 -8.223004 3.265428 BFGS: 22 14:34:14 -8.915586 2.507659 BFGS: 23 14:34:14 -9.359093 1.205344 BFGS: 24 14:34:14 -9.433527 0.614025 BFGS: 25 14:34:14 -9.451676 0.077414 BFGS: 26 14:34:14 -9.451999 0.004557 BFGS: 27 14:34:14 -9.452000 0.000033 BFGS: 28 14:34:14 -9.452000 0.000000 BFGS: 29 14:34:14 -9.452000 0.000000 Minimization converged after 29 steps. Maximum force component: 1.0036416142611415e-13 eV/Angstrom Maximum stress component: 1.6637910406169574e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.69963798] [0.66666666 0.33333334 0.19963798] [0.66666666 0.33333334 0.30036202] [0.33333333 0.66666667 0.80036202]] cellpar = Cell([[3.745899999999987, -2.7863461917295004e-31, -2.40193368429122e-34], [-1.8729499999999935, 3.2440445600361167, -4.782027402021568e-34], [-5.214186130408651e-34, -1.5369053771150152e-33, 7.346807904673106]]) forces = [[-7.12305841e-48 1.49429601e-45 1.00364161e-13] [-7.12305841e-48 -1.82040426e-45 1.00364161e-13] [ 7.12305841e-48 1.82040426e-45 -1.00364161e-13] [ 7.12305841e-48 -1.49429601e-45 -1.00364161e-13]] stress = [ 3.10390974e-46 3.10390974e-46 1.66379104e-15 -1.27352207e-47 -1.01665376e-48 -4.01190730e-62] energy per atom = -2.363000003014557 =============================================== ==== 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 14:34:15 -9.486982 0.272738 BFGS: 1 14:34:15 -9.489326 0.151431 BFGS: 2 14:34:15 -9.489749 0.158424 BFGS: 3 14:34:15 -9.496373 0.229700 BFGS: 4 14:34:15 -9.501758 0.327600 BFGS: 5 14:34:15 -9.507023 0.351271 BFGS: 6 14:34:15 -9.512071 0.326014 BFGS: 7 14:34:15 -9.516541 0.271180 BFGS: 8 14:34:15 -9.520129 0.204039 BFGS: 9 14:34:15 -9.522735 0.137554 BFGS: 10 14:34:15 -9.524436 0.079349 BFGS: 11 14:34:15 -9.525383 0.032943 BFGS: 12 14:34:15 -9.525732 0.018803 BFGS: 13 14:34:15 -9.525757 0.019263 BFGS: 14 14:34:15 -9.525781 0.019586 BFGS: 15 14:34:15 -9.525852 0.020179 BFGS: 16 14:34:15 -9.526025 0.021049 BFGS: 17 14:34:15 -9.526476 0.022411 BFGS: 18 14:34:15 -9.527177 0.023595 BFGS: 19 14:34:15 -9.528153 0.024619 BFGS: 20 14:34:15 -9.529405 0.025543 BFGS: 21 14:34:15 -9.530916 0.026403 BFGS: 22 14:34:15 -9.532650 0.027212 BFGS: 23 14:34:15 -9.534419 0.027917 BFGS: 24 14:34:15 -9.536225 0.028553 BFGS: 25 14:34:15 -9.538069 0.029137 BFGS: 26 14:34:15 -9.539947 0.030464 BFGS: 27 14:34:15 -9.541857 0.032410 BFGS: 28 14:34:15 -9.544512 0.106573 BFGS: 29 14:34:15 -9.556837 0.073641 BFGS: 30 14:34:15 -9.561132 0.033850 BFGS: 31 14:34:15 -9.562243 0.033082 BFGS: 32 14:34:15 -9.564319 0.022091 BFGS: 33 14:34:15 -9.564852 0.008127 BFGS: 34 14:34:15 -9.564939 0.009969 BFGS: 35 14:34:15 -9.565136 0.010104 BFGS: 36 14:34:15 -9.565305 0.005659 BFGS: 37 14:34:15 -9.565349 0.001208 BFGS: 38 14:34:15 -9.565353 0.000224 BFGS: 39 14:34:15 -9.565353 0.000021 BFGS: 40 14:34:15 -9.565353 0.000010 BFGS: 41 14:34:15 -9.565353 0.000003 BFGS: 42 14:34:15 -9.565353 0.000000 BFGS: 43 14:34:15 -9.565353 0.000000 Minimization converged after 43 steps. Maximum force component: 3.165699626213586e-09 eV/Angstrom Maximum stress component: 3.599276149595519e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.6788921 ] [0.66666666 0.33333334 0.1788921 ] [0.66666666 0.33333334 0.3211079 ] [0.33333333 0.66666667 0.8211079 ]] cellpar = Cell([[2.8486965993394833, -1.2786309264200367e-16, -9.492255693446595e-37], [-1.4243482996697416, 2.467043622702334, -1.0144863473928414e-37], [-2.743590987995274e-36, 9.835521066062477e-37, 5.243910723966271]]) forces = [[ 2.85749483e-33 -1.97973049e-34 3.16569963e-09] [-9.14398347e-34 2.21729815e-33 3.16569963e-09] [-3.20039422e-34 8.71081418e-34 -3.16569963e-09] [ 1.64591702e-33 -2.21729815e-33 -3.16569963e-09]] stress = [ 3.35553945e-11 3.35553945e-11 3.59927615e-10 6.90076353e-36 -5.23760054e-36 -1.01142683e-26] energy per atom = -2.3913383505920467 =============================================== 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