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: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 15:34:24 -0.039798 0.013738 BFGS: 1 15:34:24 -0.039804 0.013739 BFGS: 2 15:34:24 -0.041273 0.014011 BFGS: 3 15:34:25 -0.042743 0.014227 BFGS: 4 15:34:25 -0.044206 0.014374 BFGS: 5 15:34:25 -0.045650 0.014438 BFGS: 6 15:34:25 -0.047062 0.014404 BFGS: 7 15:34:25 -0.048428 0.014252 BFGS: 8 15:34:25 -0.049731 0.013961 BFGS: 9 15:34:25 -0.050949 0.013507 BFGS: 10 15:34:25 -0.052061 0.012863 BFGS: 11 15:34:25 -0.053041 0.011995 BFGS: 12 15:34:26 -0.053859 0.012377 BFGS: 13 15:34:26 -0.054482 0.014613 BFGS: 14 15:34:26 -0.054876 0.017065 BFGS: 15 15:34:26 -0.055012 0.019727 BFGS: 16 15:34:26 -0.055039 0.019550 BFGS: 17 15:34:26 -0.055965 0.015586 BFGS: 18 15:34:26 -0.057624 0.010792 BFGS: 19 15:34:26 -0.060127 0.012188 BFGS: 20 15:34:26 -0.061883 0.011947 BFGS: 21 15:34:26 -0.063171 0.010864 BFGS: 22 15:34:26 -0.064173 0.009123 BFGS: 23 15:34:26 -0.064912 0.006725 BFGS: 24 15:34:26 -0.065361 0.004866 BFGS: 25 15:34:26 -0.065481 0.005417 BFGS: 26 15:34:26 -0.065490 0.005342 BFGS: 27 15:34:27 -0.065492 0.005334 BFGS: 28 15:34:27 -0.065493 0.005334 BFGS: 29 15:34:27 -0.065495 0.005318 BFGS: 30 15:34:27 -0.065500 0.005259 BFGS: 31 15:34:27 -0.065513 0.005060 BFGS: 32 15:34:27 -0.065542 0.004537 BFGS: 33 15:34:27 -0.065601 0.003375 BFGS: 34 15:34:27 -0.065681 0.001713 BFGS: 35 15:34:27 -0.065736 0.001085 BFGS: 36 15:34:27 -0.065753 0.000362 BFGS: 37 15:34:27 -0.065755 0.000087 BFGS: 38 15:34:27 -0.065755 0.000013 BFGS: 39 15:34:27 -0.065755 0.000001 BFGS: 40 15:34:27 -0.065755 0.000000 BFGS: 41 15:34:27 -0.065755 0.000000 Minimization converged after 41 steps. Maximum force component: 2.4103983079012105e-10 eV/Angstrom Maximum stress component: 3.5308609362365134e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61799262] [0.66666666 0.33333334 0.11799262] [0.66666666 0.33333334 0.38200738] [0.33333333 0.66666667 0.88200738]] cellpar = Cell([[2.832358666696684, -6.435021048669206e-17, -8.358650654916751e-36], [-1.416179333348342, 2.452894557988348, -5.506193869139497e-35], [-6.88564730271514e-36, -2.3143915951377806e-35, 10.100147535522908]]) forces = [[-2.27288515e-35 1.96837628e-34 -2.41039831e-10] [ 1.36373109e-34 7.87350513e-35 -2.41039831e-10] [-2.50017367e-34 2.75572680e-34 2.41039831e-10] [-2.27288515e-34 7.87350513e-35 2.41039831e-10]] stress = [ 2.03442650e-11 2.03442650e-11 -3.53086094e-11 -5.18253960e-36 -1.12205274e-36 -5.63434056e-27] energy per atom = -0.016438827182647348 =============================================== ==== 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 15:34:30 -9.376470 0.388279 BFGS: 1 15:34:30 -9.381505 0.059661 BFGS: 2 15:34:30 -9.381637 0.034311 BFGS: 3 15:34:30 -9.381656 0.036067 BFGS: 4 15:34:30 -9.381977 0.055642 BFGS: 5 15:34:30 -9.382499 0.108904 BFGS: 6 15:34:31 -9.383513 0.168304 BFGS: 7 15:34:31 -9.384583 0.197086 BFGS: 8 15:34:31 -9.385758 0.204063 BFGS: 9 15:34:31 -9.386999 0.194112 BFGS: 10 15:34:31 -9.388221 0.171646 BFGS: 11 15:34:31 -9.389323 0.142386 BFGS: 12 15:34:31 -9.390240 0.112313 BFGS: 13 15:34:31 -9.390957 0.085406 BFGS: 14 15:34:31 -9.391498 0.062951 BFGS: 15 15:34:31 -9.391891 0.044406 BFGS: 16 15:34:31 -9.392160 0.028507 BFGS: 17 15:34:31 -9.392322 0.018637 BFGS: 18 15:34:31 -9.392392 0.019455 BFGS: 19 15:34:31 -9.392409 0.019677 BFGS: 20 15:34:31 -9.392455 0.020075 BFGS: 21 15:34:31 -9.392558 0.025116 BFGS: 22 15:34:31 -9.392751 0.035621 BFGS: 23 15:34:31 -9.393022 0.043901 BFGS: 24 15:34:31 -9.393374 0.050093 BFGS: 25 15:34:31 -9.393802 0.055030 BFGS: 26 15:34:31 -9.394301 0.058825 BFGS: 27 15:34:31 -9.394865 0.062072 BFGS: 28 15:34:31 -9.395491 0.064617 BFGS: 29 15:34:31 -9.396177 0.067181 BFGS: 30 15:34:32 -9.396917 0.068944 BFGS: 31 15:34:32 -9.397718 0.071909 BFGS: 32 15:34:32 -9.398555 0.071836 BFGS: 33 15:34:32 -9.399485 0.080269 BFGS: 34 15:34:32 -9.400336 0.066236 BFGS: 35 15:34:32 -9.401492 0.107927 BFGS: 36 15:34:32 -9.402302 0.080947 BFGS: 37 15:34:32 -9.403230 0.096680 BFGS: 38 15:34:32 -9.404029 0.091217 BFGS: 39 15:34:32 -9.404804 0.103045 BFGS: 40 15:34:32 -9.405798 0.098276 BFGS: 41 15:34:32 -9.406455 0.092717 BFGS: 42 15:34:32 -9.407030 0.082083 BFGS: 43 15:34:32 -9.407539 0.070377 BFGS: 44 15:34:32 -9.407977 0.057064 BFGS: 45 15:34:32 -9.408334 0.042548 BFGS: 46 15:34:32 -9.408601 0.026968 BFGS: 47 15:34:32 -9.408770 0.010784 BFGS: 48 15:34:32 -9.408831 0.004463 BFGS: 49 15:34:32 -9.408833 0.001156 BFGS: 50 15:34:32 -9.408834 0.000233 BFGS: 51 15:34:32 -9.408834 0.000048 BFGS: 52 15:34:32 -9.408834 0.000001 BFGS: 53 15:34:32 -9.408834 0.000000 Minimization converged after 53 steps. Maximum force component: 2.3364956048729216e-09 eV/Angstrom Maximum stress component: 9.287924814366581e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.68314429] [0.66666666 0.33333334 0.18314429] [0.66666666 0.33333334 0.31685571] [0.33333333 0.66666667 0.81685571]] cellpar = Cell([[2.854417536159084, -6.108969216488589e-17, 1.524155282124305e-36], [-1.427208768079542, 2.4719980993215547, 3.4776497595652764e-36], [8.900040838613439e-36, 2.0495832351002677e-35, 5.512733282015025]]) forces = [[ 1.60341073e-33 -8.72830780e-34 2.33649560e-09] [-3.09229212e-34 5.35600706e-34 2.33649560e-09] [-5.03929086e-34 2.38044758e-34 -2.33649560e-09] [-4.12305616e-34 -5.55437769e-34 -2.33649560e-09]] stress = [ 9.28792481e-11 9.28792481e-11 8.49135003e-11 -6.02995522e-33 2.08883776e-33 8.20686556e-27] energy per atom = -2.3522084261464067 =============================================== 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