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_XiaoShiHao_2017_PHOC__SM_424780295507_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 15:28:13 -0.043971 0.0149 BFGS: 1 15:28:13 -0.043977 0.0149 BFGS: 2 15:28:13 -0.045541 0.0151 BFGS: 3 15:28:13 -0.047101 0.0153 BFGS: 4 15:28:13 -0.048646 0.0154 BFGS: 5 15:28:13 -0.050164 0.0154 BFGS: 6 15:28:13 -0.051641 0.0153 BFGS: 7 15:28:13 -0.053060 0.0150 BFGS: 8 15:28:13 -0.054401 0.0146 BFGS: 9 15:28:13 -0.055643 0.0141 BFGS: 10 15:28:13 -0.056760 0.0132 BFGS: 11 15:28:13 -0.057722 0.0123 BFGS: 12 15:28:13 -0.058497 0.0147 BFGS: 13 15:28:13 -0.059050 0.0173 BFGS: 14 15:28:13 -0.059344 0.0201 BFGS: 15 15:28:13 -0.059406 0.0216 BFGS: 16 15:28:13 -0.059455 0.0220 BFGS: 17 15:28:13 -0.059899 0.0241 BFGS: 18 15:28:13 -0.060533 0.0255 BFGS: 19 15:28:13 -0.061481 0.0260 BFGS: 20 15:28:13 -0.062824 0.0251 BFGS: 21 15:28:13 -0.064680 0.0223 BFGS: 22 15:28:13 -0.067301 0.0155 BFGS: 23 15:28:13 -0.069489 0.0070 BFGS: 24 15:28:13 -0.070270 0.0058 BFGS: 25 15:28:13 -0.070327 0.0055 BFGS: 26 15:28:13 -0.070329 0.0055 BFGS: 27 15:28:13 -0.070330 0.0054 BFGS: 28 15:28:13 -0.070332 0.0054 BFGS: 29 15:28:13 -0.070338 0.0052 BFGS: 30 15:28:13 -0.070354 0.0048 BFGS: 31 15:28:13 -0.070388 0.0040 BFGS: 32 15:28:13 -0.070450 0.0026 BFGS: 33 15:28:14 -0.070526 0.0019 BFGS: 34 15:28:14 -0.070569 0.0008 BFGS: 35 15:28:14 -0.070577 0.0002 BFGS: 36 15:28:14 -0.070578 0.0001 BFGS: 37 15:28:14 -0.070578 0.0000 BFGS: 38 15:28:14 -0.070578 0.0000 BFGS: 39 15:28:14 -0.070578 0.0000 BFGS: 40 15:28:14 -0.070578 0.0000 Minimization converged after 40 steps. Maximum force component: 2.365490329313734e-09 eV/Angstrom Maximum stress component: 3.849232521797362e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61771571] [0.66666666 0.33333334 0.11771571] [0.66666666 0.33333334 0.38228429] [0.33333333 0.66666667 0.88228429]] cellpar = Cell([[2.8639761467446894, 6.411273727249199e-17, 2.6833347321311894e-37], [-1.4319880733723447, 2.4802760989135697, -7.22673085690455e-36], [-1.1218241607099113e-36, -1.5584413202307335e-37, 10.22368282287047]]) forces = [[ 5.74564315e-36 -9.95174585e-36 2.36549033e-09] [ 1.43641079e-36 -2.23914282e-35 2.36549033e-09] [-1.22094917e-35 2.11474599e-35 -2.36549033e-09] [ 1.14912863e-35 1.99034917e-35 -2.36549033e-09]] stress = [ 1.70907291e-12 1.70907291e-12 -3.84923252e-11 -7.59509289e-36 4.38502893e-36 -1.27658356e-27] energy per atom = -0.017644499056747448 =============================================== ==== 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 15:28:15 -9.331119 2.8845 BFGS: 1 15:28:15 -9.585641 0.0710 BFGS: 2 15:28:15 -9.585729 0.0572 BFGS: 3 15:28:15 -9.585871 0.0448 BFGS: 4 15:28:15 -9.586387 0.1041 BFGS: 5 15:28:15 -9.587514 0.1899 BFGS: 6 15:28:15 -9.589583 0.2666 BFGS: 7 15:28:15 -9.591784 0.2962 BFGS: 8 15:28:15 -9.594059 0.2965 BFGS: 9 15:28:15 -9.596275 0.2769 BFGS: 10 15:28:15 -9.598308 0.2436 BFGS: 11 15:28:15 -9.600066 0.2005 BFGS: 12 15:28:15 -9.601494 0.1502 BFGS: 13 15:28:15 -9.602557 0.0944 BFGS: 14 15:28:15 -9.603240 0.0353 BFGS: 15 15:28:15 -9.603551 0.0231 BFGS: 16 15:28:15 -9.603605 0.0397 BFGS: 17 15:28:15 -9.603647 0.0362 BFGS: 18 15:28:15 -9.603716 0.0154 BFGS: 19 15:28:15 -9.603738 0.0155 BFGS: 20 15:28:15 -9.603761 0.0254 BFGS: 21 15:28:15 -9.603823 0.0517 BFGS: 22 15:28:15 -9.603979 0.0933 BFGS: 23 15:28:15 -9.604407 0.1637 BFGS: 24 15:28:15 -9.605165 0.2323 BFGS: 25 15:28:15 -9.605933 0.2732 BFGS: 26 15:28:15 -9.606730 0.3147 BFGS: 27 15:28:15 -9.607554 0.3542 BFGS: 28 15:28:15 -9.608434 0.3906 BFGS: 29 15:28:15 -9.609393 0.4229 BFGS: 30 15:28:15 -9.610436 0.4495 BFGS: 31 15:28:15 -9.611559 0.4689 BFGS: 32 15:28:15 -9.612757 0.4795 BFGS: 33 15:28:15 -9.614024 0.4800 BFGS: 34 15:28:15 -9.615352 0.4695 BFGS: 35 15:28:15 -9.616733 0.4476 BFGS: 36 15:28:15 -9.618155 0.4146 BFGS: 37 15:28:15 -9.619655 0.3695 BFGS: 38 15:28:15 -9.621309 0.3100 BFGS: 39 15:28:15 -9.623166 0.2325 BFGS: 40 15:28:15 -9.624828 0.1533 BFGS: 41 15:28:15 -9.626017 0.0908 BFGS: 42 15:28:15 -9.626746 0.0475 BFGS: 43 15:28:15 -9.626985 0.0284 BFGS: 44 15:28:15 -9.627000 0.0420 BFGS: 45 15:28:15 -9.627014 0.0520 BFGS: 46 15:28:15 -9.627031 0.0786 BFGS: 47 15:28:16 -9.627033 0.0797 BFGS: 48 15:28:16 -9.627070 0.0972 BFGS: 49 15:28:16 -9.627115 0.1031 BFGS: 50 15:28:16 -9.627205 0.0900 BFGS: 51 15:28:16 -9.627274 0.0560 BFGS: 52 15:28:16 -9.627323 0.0159 BFGS: 53 15:28:16 -9.627333 0.0009 BFGS: 54 15:28:16 -9.627333 0.0002 BFGS: 55 15:28:16 -9.627333 0.0000 BFGS: 56 15:28:16 -9.627333 0.0000 BFGS: 57 15:28:16 -9.627333 0.0000 Minimization converged after 57 steps. Maximum force component: 3.853811149457038e-11 eV/Angstrom Maximum stress component: 1.7311280032294528e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.67780666] [0.66666666 0.33333334 0.17780666] [0.66666666 0.33333334 0.32219334] [0.33333333 0.66666667 0.82219334]] cellpar = Cell([[2.8779929364088734, 4.616141479432868e-17, 1.2041587727108895e-35], [-1.4389964682044367, 2.492414994842257, 3.8320100637721626e-35], [3.4136164683969295e-35, 1.3998605069838173e-34, 5.801062617883635]]) forces = [[-2.30950532e-34 3.20014445e-34 3.85381115e-11] [-1.38570319e-34 -8.00036112e-35 3.85381115e-11] [-1.38570319e-34 3.20014445e-34 -3.85381115e-11] [-7.85231810e-34 2.40010834e-34 -3.85381115e-11]] stress = [-1.81170911e-13 -1.81170911e-13 1.73112800e-12 2.04599135e-32 3.93751218e-33 4.64633320e-29] energy per atom = -2.406833203999023 =============================================== 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