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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 15:46:35 -304.192857 0.746654 BFGS: 1 15:46:36 -304.240566 0.738347 BFGS: 2 15:46:38 -304.394478 0.701583 BFGS: 3 15:46:39 -304.485998 0.667164 BFGS: 4 15:46:39 -304.553293 0.635129 BFGS: 5 15:46:40 -304.615497 0.605155 BFGS: 6 15:46:40 -304.678834 0.576783 BFGS: 7 15:46:41 -304.744367 0.549628 BFGS: 8 15:46:42 -304.811645 0.524440 BFGS: 9 15:46:42 -304.879904 0.500659 BFGS: 10 15:46:44 -304.948415 0.477333 BFGS: 11 15:46:45 -305.016575 0.454321 BFGS: 12 15:46:45 -305.083906 0.431519 BFGS: 13 15:46:46 -305.150030 0.408849 BFGS: 14 15:46:47 -305.214640 0.386255 BFGS: 15 15:46:47 -305.277480 0.363694 BFGS: 16 15:46:48 -305.338326 0.341132 BFGS: 17 15:46:49 -305.396977 0.318544 BFGS: 18 15:46:49 -305.453243 0.295910 BFGS: 19 15:46:50 -305.506946 0.273212 BFGS: 20 15:46:51 -305.557913 0.254290 BFGS: 21 15:46:51 -305.605976 0.246881 BFGS: 22 15:46:52 -305.650967 0.237194 BFGS: 23 15:46:52 -305.692720 0.225308 BFGS: 24 15:46:53 -305.731068 0.211277 BFGS: 25 15:46:54 -305.765844 0.195126 BFGS: 26 15:46:55 -305.796872 0.176845 BFGS: 27 15:46:55 -305.823961 0.156390 BFGS: 28 15:46:56 -305.846924 0.133658 BFGS: 29 15:46:57 -305.865564 0.108482 BFGS: 30 15:46:58 -305.879672 0.092608 BFGS: 31 15:46:58 -305.889053 0.080693 BFGS: 32 15:46:58 -305.893116 0.068187 BFGS: 33 15:46:59 -305.897216 0.058952 BFGS: 34 15:46:59 -305.901347 0.036384 BFGS: 35 15:46:59 -305.902775 0.027769 BFGS: 36 15:46:59 -305.903146 0.017904 BFGS: 37 15:47:00 -305.903331 0.013947 BFGS: 38 15:47:00 -305.903521 0.007152 BFGS: 39 15:47:01 -305.903605 0.004976 BFGS: 40 15:47:01 -305.903625 0.003776 BFGS: 41 15:47:01 -305.903630 0.003284 BFGS: 42 15:47:02 -305.903636 0.003206 BFGS: 43 15:47:02 -305.903639 0.002878 BFGS: 44 15:47:02 -305.903640 0.002614 BFGS: 45 15:47:03 -305.903641 0.002522 BFGS: 46 15:47:04 -305.903641 0.002453 BFGS: 47 15:47:04 -305.903642 0.002359 BFGS: 48 15:47:05 -305.903644 0.002236 BFGS: 49 15:47:05 -305.903647 0.002069 BFGS: 50 15:47:06 -305.903651 0.002438 BFGS: 51 15:47:06 -305.903658 0.003067 BFGS: 52 15:47:07 -305.903665 0.002722 BFGS: 53 15:47:07 -305.903670 0.001502 BFGS: 54 15:47:08 -305.903672 0.000896 BFGS: 55 15:47:09 -305.903672 0.000638 BFGS: 56 15:47:09 -305.903672 0.000485 BFGS: 57 15:47:10 -305.903672 0.000309 BFGS: 58 15:47:10 -305.903673 0.000217 BFGS: 59 15:47:11 -305.903673 0.000145 BFGS: 60 15:47:11 -305.903673 0.000079 BFGS: 61 15:47:11 -305.903673 0.000038 BFGS: 62 15:47:12 -305.903673 0.000017 BFGS: 63 15:47:13 -305.903673 0.000006 BFGS: 64 15:47:13 -305.903673 0.000004 BFGS: 65 15:47:14 -305.903673 0.000002 BFGS: 66 15:47:14 -305.903673 0.000001 BFGS: 67 15:47:15 -305.903673 0.000000 BFGS: 68 15:47:15 -305.903673 0.000000 BFGS: 69 15:47:16 -305.903673 0.000000 BFGS: 70 15:47:16 -305.903673 0.000000 BFGS: 71 15:47:16 -305.903673 0.000000 BFGS: 72 15:47:17 -305.903673 0.000000 BFGS: 73 15:47:17 -305.903673 0.000000 Minimization converged after 73 steps. Maximum force component: 7.417813688248883e-09 eV/Angstrom Maximum stress component: 3.5203885208988816e-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 = [[6.94894775e-35 0.00000000e+00 3.18004892e-01] [0.00000000e+00 1.21372606e-34 8.18004892e-01] [0.00000000e+00 6.77041746e-35 6.81995108e-01] [5.14440069e-35 0.00000000e+00 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([[10.186104209648244, 1.568945130708695e-17, 5.259006378885124e-38], [-5.093052104824122, 8.82142501115099, 2.4333723079767587e-37], [3.831904714240367e-37, 1.2848690241078849e-36, 16.669760459501628]]) forces = [[ 1.50664114e-30 -2.89953222e-31 5.64921380e-09] [ 1.29859388e-46 4.35429161e-46 5.64921380e-09] [-5.02213712e-31 2.89953222e-31 -5.64921380e-09] [ 8.37022853e-31 -2.89953222e-31 -5.64921380e-09] [ 2.09255713e-32 -3.62441527e-32 -7.41781369e-09] [-1.25553428e-31 -7.24883054e-32 -7.41781369e-09] [ 1.46478999e-31 3.62441527e-32 7.41781369e-09] [ 4.18511426e-32 -7.24883054e-32 7.41781369e-09] [ 8.21046066e-26 -3.13358569e-09 -9.57799674e-47] [ 2.71376481e-09 1.56679284e-09 6.19009403e-47] [-2.71376481e-09 1.56679284e-09 3.38790270e-47] [-2.88899760e-25 3.13358569e-09 9.57799674e-47] [-2.71376481e-09 -1.56679284e-09 -6.19009403e-47] [ 2.71376481e-09 -1.56679284e-09 -3.38790270e-47] [-3.02826024e-25 -1.56672191e-09 -4.78878155e-47] [ 1.35682098e-09 7.83360955e-10 3.09490689e-47] [-1.35682098e-09 7.83360955e-10 1.69387466e-47] [ 3.02826024e-25 1.56672191e-09 -2.73960882e-31] [-1.35682098e-09 -7.83360955e-10 1.36980441e-31] [ 1.35682098e-09 -7.83360955e-10 -1.69387466e-47] [ 2.04405572e-26 1.92546937e-10 3.88363452e-09] [-1.66750539e-10 -9.62734687e-11 3.88363452e-09] [ 1.66750539e-10 -9.62734687e-11 3.88363452e-09] [ 5.40883693e-27 -1.92546937e-10 3.88363452e-09] [ 1.66750539e-10 9.62734687e-11 3.88363452e-09] [-1.66750539e-10 9.62734687e-11 3.88363452e-09] [ 1.66750539e-10 9.62734687e-11 -3.88363452e-09] [ 5.40883693e-27 -1.92546937e-10 -3.88363452e-09] [-1.66750539e-10 9.62734687e-11 -3.88363452e-09] [-1.66750539e-10 -9.62734687e-11 -3.88363452e-09] [-5.40883693e-27 1.92546937e-10 -3.88363452e-09] [ 1.66750539e-10 -9.62734687e-11 -3.88363452e-09] [-3.56248292e-25 2.76704450e-09 -3.40964604e-10] [-2.39633083e-09 -1.38352225e-09 -3.40964604e-10] [ 2.39633083e-09 -1.38352225e-09 -3.40964604e-10] [-5.73420144e-26 -2.76704450e-09 -3.40964604e-10] [ 2.39633083e-09 1.38352225e-09 -3.40964604e-10] [-2.39633083e-09 1.38352225e-09 -3.40964604e-10] [ 2.39633083e-09 1.38352225e-09 3.40964604e-10] [-5.73420144e-26 -2.76704450e-09 3.40964604e-10] [-2.39633083e-09 1.38352225e-09 3.40964604e-10] [-2.39633083e-09 -1.38352225e-09 3.40964604e-10] [-3.56248292e-25 2.76704450e-09 3.40964604e-10] [ 2.39633083e-09 -1.38352225e-09 3.40964604e-10] [-2.77400431e-09 3.72808867e-09 -3.33018024e-09] [-1.84161735e-09 -4.26640254e-09 -3.33018024e-09] [ 4.61562165e-09 5.38313861e-10 -3.33018024e-09] [ 2.77400431e-09 -3.72808867e-09 -3.33018024e-09] [ 1.84161735e-09 4.26640254e-09 -3.33018024e-09] [-4.61562165e-09 -5.38313861e-10 -3.33018024e-09] [ 4.61562165e-09 -5.38313861e-10 3.33018024e-09] [-2.77400431e-09 -3.72808867e-09 3.33018024e-09] [-1.84161735e-09 4.26640254e-09 3.33018024e-09] [-4.61562165e-09 5.38313861e-10 3.33018024e-09] [ 2.77400431e-09 3.72808867e-09 3.33018024e-09] [ 1.84161735e-09 -4.26640254e-09 3.33018024e-09] [ 2.77400431e-09 -3.72808867e-09 3.33018024e-09] [ 1.84161735e-09 4.26640254e-09 3.33018024e-09] [-4.61562165e-09 -5.38313861e-10 3.33018024e-09] [-2.77400431e-09 3.72808867e-09 3.33018024e-09] [-1.84161735e-09 -4.26640254e-09 3.33018024e-09] [ 4.61562165e-09 5.38313861e-10 3.33018024e-09] [-4.61562165e-09 5.38313861e-10 -3.33018024e-09] [ 2.77400431e-09 3.72808867e-09 -3.33018024e-09] [ 1.84161735e-09 -4.26640254e-09 -3.33018024e-09] [ 4.61562165e-09 -5.38313861e-10 -3.33018024e-09] [-2.77400431e-09 -3.72808867e-09 -3.33018024e-09] [-1.84161735e-09 4.26640254e-09 -3.33018024e-09]] stress = [ 3.52038852e-11 3.52038852e-11 1.78153444e-11 1.11761209e-33 3.87152184e-34 -1.72962913e-26] energy per atom = -4.427848707723718 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0