element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:38:35 -304.192857 0.7467 BFGS: 1 15:38:35 -304.240566 0.7383 BFGS: 2 15:38:35 -304.394478 0.7016 BFGS: 3 15:38:35 -304.485998 0.6672 BFGS: 4 15:38:35 -304.553293 0.6351 BFGS: 5 15:38:35 -304.615497 0.6052 BFGS: 6 15:38:36 -304.678834 0.5768 BFGS: 7 15:38:36 -304.744367 0.5496 BFGS: 8 15:38:36 -304.811645 0.5244 BFGS: 9 15:38:36 -304.879904 0.5007 BFGS: 10 15:38:36 -304.948415 0.4773 BFGS: 11 15:38:37 -305.016575 0.4543 BFGS: 12 15:38:37 -305.083906 0.4315 BFGS: 13 15:38:37 -305.150030 0.4088 BFGS: 14 15:38:37 -305.214640 0.3863 BFGS: 15 15:38:38 -305.277480 0.3637 BFGS: 16 15:38:38 -305.338326 0.3411 BFGS: 17 15:38:38 -305.396977 0.3185 BFGS: 18 15:38:38 -305.453243 0.2959 BFGS: 19 15:38:38 -305.506946 0.2732 BFGS: 20 15:38:38 -305.557913 0.2543 BFGS: 21 15:38:39 -305.605976 0.2469 BFGS: 22 15:38:39 -305.650967 0.2372 BFGS: 23 15:38:39 -305.692720 0.2253 BFGS: 24 15:38:39 -305.731068 0.2113 BFGS: 25 15:38:39 -305.765844 0.1951 BFGS: 26 15:38:39 -305.796872 0.1768 BFGS: 27 15:38:40 -305.823961 0.1564 BFGS: 28 15:38:40 -305.846924 0.1337 BFGS: 29 15:38:40 -305.865564 0.1085 BFGS: 30 15:38:41 -305.879672 0.0926 BFGS: 31 15:38:41 -305.889053 0.0807 BFGS: 32 15:38:41 -305.893116 0.0682 BFGS: 33 15:38:41 -305.897216 0.0590 BFGS: 34 15:38:41 -305.901347 0.0364 BFGS: 35 15:38:42 -305.902775 0.0278 BFGS: 36 15:38:42 -305.903146 0.0179 BFGS: 37 15:38:42 -305.903331 0.0139 BFGS: 38 15:38:43 -305.903521 0.0072 BFGS: 39 15:38:43 -305.903605 0.0050 BFGS: 40 15:38:43 -305.903625 0.0038 BFGS: 41 15:38:44 -305.903630 0.0033 BFGS: 42 15:38:44 -305.903636 0.0032 BFGS: 43 15:38:44 -305.903639 0.0029 BFGS: 44 15:38:44 -305.903640 0.0026 BFGS: 45 15:38:45 -305.903641 0.0025 BFGS: 46 15:38:45 -305.903641 0.0025 BFGS: 47 15:38:45 -305.903642 0.0024 BFGS: 48 15:38:45 -305.903644 0.0022 BFGS: 49 15:38:45 -305.903647 0.0021 BFGS: 50 15:38:46 -305.903651 0.0024 BFGS: 51 15:38:46 -305.903658 0.0031 BFGS: 52 15:38:46 -305.903665 0.0027 BFGS: 53 15:38:46 -305.903670 0.0015 BFGS: 54 15:38:47 -305.903672 0.0009 BFGS: 55 15:38:47 -305.903672 0.0006 BFGS: 56 15:38:47 -305.903672 0.0005 BFGS: 57 15:38:48 -305.903672 0.0003 BFGS: 58 15:38:48 -305.903673 0.0002 BFGS: 59 15:38:48 -305.903673 0.0001 BFGS: 60 15:38:48 -305.903673 0.0001 BFGS: 61 15:38:48 -305.903673 0.0000 BFGS: 62 15:38:49 -305.903673 0.0000 BFGS: 63 15:38:49 -305.903673 0.0000 BFGS: 64 15:38:49 -305.903673 0.0000 BFGS: 65 15:38:49 -305.903673 0.0000 BFGS: 66 15:38:49 -305.903673 0.0000 BFGS: 67 15:38:49 -305.903673 0.0000 BFGS: 68 15:38:50 -305.903673 0.0000 BFGS: 69 15:38:50 -305.903673 0.0000 BFGS: 70 15:38:50 -305.903673 0.0000 BFGS: 71 15:38:50 -305.903673 0.0000 BFGS: 72 15:38:50 -305.903673 0.0000 BFGS: 73 15:38:50 -305.903673 0.0000 Minimization converged after 73 steps. Maximum force component: 7.417833311007223e-09 eV/Angstrom Maximum stress component: 3.5204191001976976e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.41826259e-35 3.18004892e-01] [1.65190725e-36 1.51044730e-35 8.18004892e-01] [0.00000000e+00 0.00000000e+00 6.81995108e-01] [0.00000000e+00 3.07755507e-35 1.81995108e-01] [3.33333333e-01 6.66666667e-01 3.19548003e-01] [6.66666667e-01 3.33333333e-01 8.19548003e-01] [6.66666667e-01 3.33333333e-01 6.80451997e-01] [3.33333333e-01 6.66666667e-01 1.80451997e-01] [5.33921773e-01 6.78435460e-02 2.50000000e-01] [9.32156454e-01 4.66078227e-01 2.50000000e-01] [5.33921773e-01 4.66078227e-01 2.50000000e-01] [4.66078227e-01 9.32156454e-01 7.50000000e-01] [6.78435460e-02 5.33921773e-01 7.50000000e-01] [4.66078227e-01 5.33921773e-01 7.50000000e-01] [7.97511521e-01 5.95023042e-01 2.50000000e-01] [4.04976958e-01 2.02488479e-01 2.50000000e-01] [7.97511521e-01 2.02488479e-01 2.50000000e-01] [2.02488479e-01 4.04976958e-01 7.50000000e-01] [5.95023042e-01 7.97511521e-01 7.50000000e-01] [2.02488479e-01 7.97511521e-01 7.50000000e-01] [5.42348968e-01 8.46979363e-02 6.35119791e-01] [9.15302064e-01 4.57651032e-01 6.35119791e-01] [5.42348968e-01 4.57651032e-01 6.35119791e-01] [4.57651032e-01 9.15302064e-01 1.35119791e-01] [8.46979363e-02 5.42348968e-01 1.35119791e-01] [4.57651032e-01 5.42348968e-01 1.35119791e-01] [8.46979363e-02 5.42348968e-01 3.64880209e-01] [4.57651032e-01 9.15302064e-01 3.64880209e-01] [4.57651032e-01 5.42348968e-01 3.64880209e-01] [9.15302064e-01 4.57651032e-01 8.64880209e-01] [5.42348968e-01 8.46979363e-02 8.64880209e-01] [5.42348968e-01 4.57651032e-01 8.64880209e-01] [8.76718297e-01 7.53436593e-01 1.39202607e-01] [2.46563407e-01 1.23281703e-01 1.39202607e-01] [8.76718297e-01 1.23281703e-01 1.39202607e-01] [1.23281703e-01 2.46563407e-01 6.39202607e-01] [7.53436593e-01 8.76718297e-01 6.39202607e-01] [1.23281703e-01 8.76718297e-01 6.39202607e-01] [7.53436593e-01 8.76718297e-01 8.60797393e-01] [1.23281703e-01 2.46563407e-01 8.60797393e-01] [1.23281703e-01 8.76718297e-01 8.60797393e-01] [2.46563407e-01 1.23281703e-01 3.60797393e-01] [8.76718297e-01 7.53436593e-01 3.60797393e-01] [8.76718297e-01 1.23281703e-01 3.60797393e-01] [2.79704976e-01 9.50278916e-01 6.47689308e-02] [4.97210839e-02 3.29426060e-01 6.47689308e-02] [6.70573940e-01 7.20295024e-01 6.47689308e-02] [7.20295024e-01 4.97210839e-02 5.64768931e-01] [9.50278916e-01 6.70573940e-01 5.64768931e-01] [3.29426060e-01 2.79704976e-01 5.64768931e-01] [9.50278916e-01 2.79704976e-01 9.35231069e-01] [3.29426060e-01 4.97210839e-02 9.35231069e-01] [7.20295024e-01 6.70573940e-01 9.35231069e-01] [4.97210839e-02 7.20295024e-01 4.35231069e-01] [6.70573940e-01 9.50278916e-01 4.35231069e-01] [2.79704976e-01 3.29426060e-01 4.35231069e-01] [7.20295024e-01 4.97210839e-02 9.35231069e-01] [9.50278916e-01 6.70573940e-01 9.35231069e-01] [3.29426060e-01 2.79704976e-01 9.35231069e-01] [2.79704976e-01 9.50278916e-01 4.35231069e-01] [4.97210839e-02 3.29426060e-01 4.35231069e-01] [6.70573940e-01 7.20295024e-01 4.35231069e-01] [4.97210839e-02 7.20295024e-01 6.47689308e-02] [6.70573940e-01 9.50278916e-01 6.47689308e-02] [2.79704976e-01 3.29426060e-01 6.47689308e-02] [9.50278916e-01 2.79704976e-01 5.64768931e-01] [3.29426060e-01 4.97210839e-02 5.64768931e-01] [7.20295024e-01 6.70573940e-01 5.64768931e-01]] cellpar = Cell([[10.186104209648246, 1.374434650914551e-17, -2.6696005746239247e-37], [-5.093052104824123, 8.821425011150996, 1.497372833395183e-37], [1.4857765651943695e-36, 2.4466711463689636e-36, 16.66976045950162]]) forces = [[-1.30261681e-30 8.15493436e-32 5.64924177e-09] [ 5.03517195e-46 8.29156296e-46 5.64924177e-09] [ 1.67404571e-31 -2.89953222e-31 -5.64924177e-09] [-2.77263820e-31 1.17793496e-31 -5.64924177e-09] [-1.67404571e-31 2.89953222e-31 -7.41783331e-09] [-9.20725138e-31 -1.08998018e-45 -7.41783331e-09] [ 2.72032427e-31 -4.71173985e-31 7.41783331e-09] [-3.97585855e-31 1.08820135e-45 7.41783331e-09] [ 7.93404555e-26 -3.13358743e-09 -5.77497724e-48] [ 2.71376632e-09 1.56679371e-09 -1.36980441e-31] [-2.71376632e-09 1.56679371e-09 -1.36980441e-31] [-6.05949701e-25 3.13358743e-09 5.77497724e-48] [-2.71376632e-09 -1.56679371e-09 6.82356019e-47] [ 2.71376632e-09 -1.56679371e-09 -6.84902204e-32] [-2.65142326e-25 -1.56670177e-09 2.73960882e-31] [ 1.35680353e-09 7.83350883e-10 -3.41157988e-47] [-1.35680353e-09 7.83350883e-10 2.73960882e-31] [ 1.61744750e-25 1.56670177e-09 -4.10941323e-31] [-1.35680353e-09 -7.83350883e-10 6.84902204e-31] [ 1.35680353e-09 -7.83350883e-10 -2.73960882e-31] [ 4.80995518e-28 1.92546742e-10 3.88364000e-09] [-1.66750370e-10 -9.62733711e-11 3.88364000e-09] [ 1.66750370e-10 -9.62733711e-11 3.88364000e-09] [-4.80995518e-28 -1.92546742e-10 3.88364000e-09] [ 1.66750370e-10 9.62733711e-11 3.88364000e-09] [-1.66750370e-10 9.62733711e-11 3.88364000e-09] [ 1.66750370e-10 9.62733711e-11 -3.88364000e-09] [ 3.82930957e-26 -1.92546742e-10 -3.88364000e-09] [-1.66750370e-10 9.62733711e-11 -3.88364000e-09] [-1.66750370e-10 -9.62733711e-11 -3.88364000e-09] [ 4.80995518e-28 1.92546742e-10 -3.88364000e-09] [ 1.66750370e-10 -9.62733711e-11 -3.88364000e-09] [-5.10147274e-26 2.76705654e-09 -3.40939141e-10] [-2.39634126e-09 -1.38352827e-09 -3.40939141e-10] [ 2.39634126e-09 -1.38352827e-09 -3.40939141e-10] [ 4.64605034e-25 -2.76705654e-09 -3.40939141e-10] [ 2.39634126e-09 1.38352827e-09 -3.40939141e-10] [-2.39634126e-09 1.38352827e-09 -3.40939141e-10] [ 2.39634126e-09 1.38352827e-09 3.40939141e-10] [ 4.64605034e-25 -2.76705654e-09 3.40939141e-10] [-2.39634126e-09 1.38352827e-09 3.40939141e-10] [-2.39634126e-09 -1.38352827e-09 3.40939141e-10] [-5.10147274e-26 2.76705654e-09 3.40939141e-10] [ 2.39634126e-09 -1.38352827e-09 3.40939141e-10] [-2.77400716e-09 3.72810657e-09 -3.33018139e-09] [-1.84163142e-09 -4.26641396e-09 -3.33018139e-09] [ 4.61563858e-09 5.38307387e-10 -3.33018139e-09] [ 2.77400716e-09 -3.72810657e-09 -3.33018139e-09] [ 1.84163142e-09 4.26641396e-09 -3.33018139e-09] [-4.61563858e-09 -5.38307387e-10 -3.33018139e-09] [ 4.61563858e-09 -5.38307387e-10 3.33018139e-09] [-2.77400716e-09 -3.72810657e-09 3.33018139e-09] [-1.84163142e-09 4.26641396e-09 3.33018139e-09] [-4.61563858e-09 5.38307387e-10 3.33018139e-09] [ 2.77400716e-09 3.72810657e-09 3.33018139e-09] [ 1.84163142e-09 -4.26641396e-09 3.33018139e-09] [ 2.77400716e-09 -3.72810657e-09 3.33018139e-09] [ 1.84163142e-09 4.26641396e-09 3.33018139e-09] [-4.61563858e-09 -5.38307387e-10 3.33018139e-09] [-2.77400716e-09 3.72810657e-09 3.33018139e-09] [-1.84163142e-09 -4.26641396e-09 3.33018139e-09] [ 4.61563858e-09 5.38307387e-10 3.33018139e-09] [-4.61563858e-09 5.38307387e-10 -3.33018139e-09] [ 2.77400716e-09 3.72810657e-09 -3.33018139e-09] [ 1.84163142e-09 -4.26641396e-09 -3.33018139e-09] [ 4.61563858e-09 -5.38307387e-10 -3.33018139e-09] [-2.77400716e-09 -3.72810657e-09 -3.33018139e-09] [-1.84163142e-09 4.26641396e-09 -3.33018139e-09]] stress = [ 3.52041910e-11 3.52041910e-11 1.78154108e-11 1.39701511e-33 9.67880460e-35 -9.03262556e-27] energy per atom = -4.427848707723714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0