element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 16:12:22 -701.522069 0.530742 BFGS: 1 16:12:23 -701.708304 0.476330 BFGS: 2 16:12:23 -701.926335 0.407693 BFGS: 3 16:12:24 -702.096349 0.288641 BFGS: 4 16:12:24 -702.114529 0.104622 BFGS: 5 16:12:25 -702.121988 0.075511 BFGS: 6 16:12:26 -702.126478 0.067896 BFGS: 7 16:12:27 -702.130954 0.064579 BFGS: 8 16:12:28 -702.134003 0.050589 BFGS: 9 16:12:28 -702.135967 0.051994 BFGS: 10 16:12:30 -702.137240 0.054360 BFGS: 11 16:12:30 -702.138530 0.056447 BFGS: 12 16:12:30 -702.140023 0.057946 BFGS: 13 16:12:31 -702.141738 0.058453 BFGS: 14 16:12:33 -702.143659 0.057117 BFGS: 15 16:12:33 -702.145519 0.055072 BFGS: 16 16:12:34 -702.146962 0.052169 BFGS: 17 16:12:34 -702.148118 0.050211 BFGS: 18 16:12:35 -702.149494 0.047329 BFGS: 19 16:12:35 -702.151426 0.043182 BFGS: 20 16:12:35 -702.153395 0.044559 BFGS: 21 16:12:36 -702.154594 0.034708 BFGS: 22 16:12:36 -702.155197 0.030826 BFGS: 23 16:12:36 -702.155830 0.028493 BFGS: 24 16:12:37 -702.156859 0.032674 BFGS: 25 16:12:38 -702.158095 0.029858 BFGS: 26 16:12:39 -702.158994 0.023018 BFGS: 27 16:12:41 -702.159440 0.017768 BFGS: 28 16:12:42 -702.159749 0.016116 BFGS: 29 16:12:43 -702.160066 0.015895 BFGS: 30 16:12:44 -702.160298 0.015162 BFGS: 31 16:12:44 -702.160397 0.014442 BFGS: 32 16:12:45 -702.160460 0.013921 BFGS: 33 16:12:46 -702.160566 0.013326 BFGS: 34 16:12:47 -702.160764 0.015498 BFGS: 35 16:12:48 -702.161062 0.018966 BFGS: 36 16:12:48 -702.161411 0.017185 BFGS: 37 16:12:49 -702.161769 0.011398 BFGS: 38 16:12:49 -702.162160 0.013636 BFGS: 39 16:12:50 -702.162616 0.016931 BFGS: 40 16:12:51 -702.163073 0.013866 BFGS: 41 16:12:52 -702.163392 0.012177 BFGS: 42 16:12:53 -702.163525 0.012532 BFGS: 43 16:12:54 -702.163558 0.012613 BFGS: 44 16:12:55 -702.163565 0.012564 BFGS: 45 16:12:56 -702.163571 0.012476 BFGS: 46 16:12:57 -702.163585 0.012325 BFGS: 47 16:12:58 -702.163617 0.012057 BFGS: 48 16:12:59 -702.163678 0.011580 BFGS: 49 16:13:00 -702.163768 0.011490 BFGS: 50 16:13:01 -702.163874 0.012251 BFGS: 51 16:13:02 -702.163984 0.010942 BFGS: 52 16:13:02 -702.164106 0.014298 BFGS: 53 16:13:03 -702.164240 0.017308 BFGS: 54 16:13:04 -702.164345 0.013255 BFGS: 55 16:13:05 -702.164387 0.005821 BFGS: 56 16:13:05 -702.164393 0.002281 BFGS: 57 16:13:06 -702.164391 0.002489 BFGS: 58 16:13:06 -702.164385 0.002879 BFGS: 59 16:13:07 -702.164372 0.002819 BFGS: 60 16:13:08 -702.164358 0.002579 BFGS: 61 16:13:08 -702.164353 0.002460 BFGS: 62 16:13:09 -702.164358 0.002746 BFGS: 63 16:13:09 -702.164371 0.003014 BFGS: 64 16:13:10 -702.164398 0.003578 BFGS: 65 16:13:10 -702.164447 0.005837 BFGS: 66 16:13:11 -702.164511 0.006922 BFGS: 67 16:13:12 -702.164549 0.004819 BFGS: 68 16:13:13 -702.164544 0.001543 BFGS: 69 16:13:14 -702.164534 0.001252 BFGS: 70 16:13:15 -702.164531 0.001080 BFGS: 71 16:13:16 -702.164530 0.000754 BFGS: 72 16:13:17 -702.164534 0.000690 BFGS: 73 16:13:17 -702.164540 0.000647 BFGS: 74 16:13:18 -702.164545 0.000612 BFGS: 75 16:13:19 -702.164546 0.000600 BFGS: 76 16:13:19 -702.164546 0.000587 BFGS: 77 16:13:19 -702.164548 0.000561 BFGS: 78 16:13:20 -702.164550 0.000512 BFGS: 79 16:13:20 -702.164553 0.000523 BFGS: 80 16:13:20 -702.164556 0.000608 BFGS: 81 16:13:20 -702.164554 0.000613 BFGS: 82 16:13:20 -702.164548 0.000354 BFGS: 83 16:13:21 -702.164543 0.000085 BFGS: 84 16:13:21 -702.164541 0.000009 BFGS: 85 16:13:22 -702.164541 0.000001 BFGS: 86 16:13:23 -702.164541 0.000000 BFGS: 87 16:13:23 -702.164541 0.000000 BFGS: 88 16:13:24 -702.164541 0.000000 BFGS: 89 16:13:24 -702.164541 0.000000 BFGS: 90 16:13:25 -702.164541 0.000000 BFGS: 91 16:13:26 -702.164541 0.000000 BFGS: 92 16:13:27 -702.164541 0.000000 BFGS: 93 16:13:28 -702.164541 0.000000 BFGS: 94 16:13:28 -702.164541 0.000000 BFGS: 95 16:13:29 -702.164541 0.000000 Minimization converged after 95 steps. Maximum force component: 8.493962170146909e-09 eV/Angstrom Maximum stress component: 8.729023247924821e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[2.88157025e-01 0.00000000e+00 0.00000000e+00] [7.11842975e-01 0.00000000e+00 1.00000000e+00] [7.88157025e-01 5.00000000e-01 5.00000000e-01] [2.11842975e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.48434051e-01 1.00000000e+00] [1.00000000e+00 7.51565949e-01 1.00000000e+00] [5.00000000e-01 7.48434051e-01 5.00000000e-01] [5.00000000e-01 2.51565949e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.05087508e-01 6.73011412e-01] [1.00000000e+00 2.94912492e-01 6.73011412e-01] [1.00000000e+00 7.05087508e-01 3.26988588e-01] [1.00000000e+00 2.94912492e-01 3.26988588e-01] [5.00000000e-01 2.05087508e-01 1.73011412e-01] [5.00000000e-01 7.94912492e-01 1.73011412e-01] [5.00000000e-01 2.05087508e-01 8.26988588e-01] [5.00000000e-01 7.94912492e-01 8.26988588e-01] [7.19276528e-01 6.58724638e-01 1.00000000e+00] [2.80723472e-01 3.41275362e-01 1.00000000e+00] [2.80723472e-01 6.58724638e-01 1.00000000e+00] [7.19276528e-01 3.41275362e-01 1.00000000e+00] [2.19276528e-01 1.58724638e-01 5.00000000e-01] [7.80723472e-01 8.41275362e-01 5.00000000e-01] [7.80723472e-01 1.58724638e-01 5.00000000e-01] [2.19276528e-01 8.41275362e-01 5.00000000e-01] [4.08753978e-01 1.05976424e-01 1.00000000e+00] [5.91246022e-01 8.94023576e-01 1.00000000e+00] [5.91246022e-01 1.05976424e-01 1.00000000e+00] [4.08753978e-01 8.94023576e-01 1.00000000e+00] [9.08753978e-01 6.05976424e-01 5.00000000e-01] [9.12460217e-02 3.94023576e-01 5.00000000e-01] [9.12460217e-02 6.05976424e-01 5.00000000e-01] [9.08753978e-01 3.94023576e-01 5.00000000e-01] [5.92219471e-01 6.79557196e-01 7.49152927e-01] [4.07780529e-01 3.20442804e-01 7.49152927e-01] [4.07780529e-01 6.79557196e-01 2.50847073e-01] [5.92219471e-01 3.20442804e-01 2.50847073e-01] [9.22194713e-02 1.79557196e-01 2.49152927e-01] [9.07780529e-01 8.20442804e-01 2.49152927e-01] [9.07780529e-01 1.79557196e-01 7.50847073e-01] [9.22194713e-02 8.20442804e-01 7.50847073e-01] [4.07780529e-01 3.20442804e-01 2.50847073e-01] [5.92219471e-01 6.79557196e-01 2.50847073e-01] [5.92219471e-01 3.20442804e-01 7.49152927e-01] [4.07780529e-01 6.79557196e-01 7.49152927e-01] [9.07780529e-01 8.20442804e-01 7.50847073e-01] [9.22194713e-02 1.79557196e-01 7.50847073e-01] [9.22194713e-02 8.20442804e-01 2.49152927e-01] [9.07780529e-01 1.79557196e-01 2.49152927e-01] [2.51447512e-01 1.16004056e-01 1.74404312e-01] [7.48552488e-01 8.83995944e-01 1.74404312e-01] [7.48552488e-01 1.16004056e-01 8.25595688e-01] [2.51447512e-01 8.83995944e-01 8.25595688e-01] [7.51447512e-01 6.16004056e-01 6.74404312e-01] [2.48552488e-01 3.83995944e-01 6.74404312e-01] [2.48552488e-01 6.16004056e-01 3.25595688e-01] [7.51447512e-01 3.83995944e-01 3.25595688e-01] [7.48552488e-01 8.83995944e-01 8.25595688e-01] [2.51447512e-01 1.16004056e-01 8.25595688e-01] [2.51447512e-01 8.83995944e-01 1.74404312e-01] [7.48552488e-01 1.16004056e-01 1.74404312e-01] [2.48552488e-01 3.83995944e-01 3.25595688e-01] [7.51447512e-01 6.16004056e-01 3.25595688e-01] [7.51447512e-01 3.83995944e-01 6.74404312e-01] [2.48552488e-01 6.16004056e-01 6.74404312e-01] [1.00000000e+00 6.55586122e-01 5.00000000e-01] [1.00000000e+00 3.44413878e-01 5.00000000e-01] [5.00000000e-01 1.55586122e-01 1.00000000e+00] [5.00000000e-01 8.44413878e-01 1.00000000e+00] [1.00000000e+00 2.25302647e-01 2.06070454e-01] [1.00000000e+00 7.74697353e-01 2.06070454e-01] [0.00000000e+00 2.25302647e-01 7.93929546e-01] [1.62833820e-32 7.74697353e-01 7.93929546e-01] [5.00000000e-01 7.25302647e-01 7.06070454e-01] [5.00000000e-01 2.74697353e-01 7.06070454e-01] [5.00000000e-01 7.25302647e-01 2.93929546e-01] [5.00000000e-01 2.74697353e-01 2.93929546e-01] [2.99910273e-01 8.37742023e-02 1.00000000e+00] [7.00089727e-01 9.16225798e-01 1.00000000e+00] [7.00089727e-01 8.37742023e-02 1.00000000e+00] [2.99910273e-01 9.16225798e-01 1.00000000e+00] [7.99910273e-01 5.83774202e-01 5.00000000e-01] [2.00089727e-01 4.16225798e-01 5.00000000e-01] [2.00089727e-01 5.83774202e-01 5.00000000e-01] [7.99910273e-01 4.16225798e-01 5.00000000e-01] [2.02672083e-01 1.75676002e-01 2.93071389e-01] [7.97327917e-01 8.24323998e-01 2.93071389e-01] [7.97327917e-01 1.75676002e-01 7.06928611e-01] [2.02672083e-01 8.24323998e-01 7.06928611e-01] [7.02672083e-01 6.75676002e-01 7.93071389e-01] [2.97327917e-01 3.24323998e-01 7.93071389e-01] [2.97327917e-01 6.75676002e-01 2.06928611e-01] [7.02672083e-01 3.24323998e-01 2.06928611e-01] [7.97327917e-01 8.24323998e-01 7.06928611e-01] [2.02672083e-01 1.75676002e-01 7.06928611e-01] [2.02672083e-01 8.24323998e-01 2.93071389e-01] [7.97327917e-01 1.75676002e-01 2.93071389e-01] [2.97327917e-01 3.24323998e-01 2.06928611e-01] [7.02672083e-01 6.75676002e-01 2.06928611e-01] [7.02672083e-01 3.24323998e-01 7.93071389e-01] [2.97327917e-01 6.75676002e-01 7.93071389e-01]] cellpar = Cell([[14.282222325209862, 1.5791428700945046e-30, 1.8649570219029428e-16], [-7.076217305148173e-31, 19.16931178959625, 1.1479451631819778e-16], [3.9418871775952464e-31, 3.5700050970457967e-19, 7.548599352374361]]) forces = [[ 1.60301120e-09 1.77240184e-40 2.09318525e-26] [-1.60301120e-09 -1.77240184e-40 -2.09318525e-26] [ 1.60301120e-09 1.77240184e-40 2.09319455e-26] [-1.60301120e-09 -1.77240184e-40 -2.09319455e-26] [ 3.65708415e-41 -9.90695782e-10 -5.93275806e-27] [-3.65708415e-41 9.90695782e-10 5.93273480e-27] [ 3.65708415e-41 -9.90695782e-10 -5.93273480e-27] [-3.65708415e-41 9.90695782e-10 5.93273480e-27] [-1.15370873e-25 6.81333257e-25 2.57363167e-42] [-2.30741746e-26 4.95515096e-25 1.52442750e-26] [ 5.76854366e-27 4.33575709e-25 1.82931300e-26] [ 9.22966985e-26 9.29090805e-25 -1.21954200e-26] [-1.15370873e-25 -3.09696935e-25 -3.36110572e-42] [-6.92225239e-26 -3.71636322e-25 3.65862600e-26] [-6.94333575e-58 6.19393870e-26 3.04885500e-26] [-1.58634951e-25 -1.85818161e-25 1.21954200e-26] [-7.21793943e-41 -1.05182013e-09 -2.12574409e-09] [-1.49833802e-40 1.05182013e-09 -2.12574409e-09] [ 1.49833802e-40 -1.05182013e-09 2.12574409e-09] [ 7.21793943e-41 1.05182013e-09 2.12574409e-09] [-7.21793943e-41 -1.05182013e-09 -2.12574409e-09] [-1.49833802e-40 1.05182013e-09 -2.12574409e-09] [ 1.49833802e-40 -1.05182013e-09 2.12574409e-09] [ 7.21793943e-41 1.05182013e-09 2.12574409e-09] [ 9.21918458e-10 -4.89384542e-09 -1.72689953e-26] [-9.21918458e-10 4.89384542e-09 1.72682509e-26] [-9.21918458e-10 -4.89384542e-09 -4.13433837e-26] [ 9.21918458e-10 4.89384542e-09 4.13448724e-26] [ 9.21918458e-10 -4.89384542e-09 -1.72688092e-26] [-9.21918458e-10 4.89384542e-09 1.72680649e-26] [-9.21918458e-10 -4.89384542e-09 -4.13433837e-26] [ 9.21918458e-10 4.89384542e-09 4.13448724e-26] [-7.37137145e-09 -2.48176565e-09 -1.11116710e-25] [ 7.37137145e-09 2.48176565e-09 1.11116594e-25] [ 7.37137145e-09 -2.48176565e-09 8.13924426e-26] [-7.37137145e-09 2.48176565e-09 -8.13925182e-26] [-7.37137145e-09 -2.48176565e-09 -1.11116687e-25] [ 7.37137145e-09 2.48176565e-09 1.11116632e-25] [ 7.37137145e-09 -2.48176565e-09 8.13924659e-26] [-7.37137145e-09 2.48176565e-09 -8.13928148e-26] [-7.97039175e-10 -3.44734525e-09 -2.90355691e-10] [ 7.97039175e-10 3.44734525e-09 -2.90355691e-10] [ 7.97039175e-10 -3.44734525e-09 2.90355691e-10] [-7.97039175e-10 3.44734525e-09 2.90355691e-10] [-7.97039175e-10 -3.44734525e-09 -2.90355691e-10] [ 7.97039175e-10 3.44734525e-09 -2.90355691e-10] [ 7.97039175e-10 -3.44734525e-09 2.90355691e-10] [-7.97039175e-10 3.44734525e-09 2.90355691e-10] [ 7.97039175e-10 3.44734525e-09 2.90355691e-10] [-7.97039175e-10 -3.44734525e-09 2.90355691e-10] [-7.97039175e-10 3.44734525e-09 -2.90355691e-10] [ 7.97039175e-10 -3.44734525e-09 -2.90355691e-10] [ 7.97039175e-10 3.44734525e-09 2.90355691e-10] [-7.97039175e-10 -3.44734525e-09 2.90355691e-10] [-7.97039175e-10 3.44734525e-09 -2.90355691e-10] [ 7.97039175e-10 -3.44734525e-09 -2.90355691e-10] [ 3.00032427e-09 -6.38674920e-09 -5.76795910e-09] [-3.00032427e-09 6.38674920e-09 -5.76795910e-09] [-3.00032427e-09 -6.38674920e-09 5.76795910e-09] [ 3.00032427e-09 6.38674920e-09 5.76795910e-09] [ 3.00032427e-09 -6.38674920e-09 -5.76795910e-09] [-3.00032427e-09 6.38674920e-09 -5.76795910e-09] [-3.00032427e-09 -6.38674920e-09 5.76795910e-09] [ 3.00032427e-09 6.38674920e-09 5.76795910e-09] [-3.00032427e-09 6.38674920e-09 5.76795910e-09] [ 3.00032427e-09 -6.38674920e-09 5.76795910e-09] [ 3.00032427e-09 6.38674920e-09 -5.76795910e-09] [-3.00032427e-09 -6.38674920e-09 -5.76795910e-09] [-3.00032427e-09 6.38674920e-09 5.76795910e-09] [ 3.00032427e-09 -6.38674920e-09 5.76795910e-09] [ 3.00032427e-09 6.38674920e-09 -5.76795910e-09] [-3.00032427e-09 -6.38674920e-09 -5.76795910e-09] [-1.64286096e-40 4.45047299e-09 2.66514468e-26] [ 1.64286096e-40 -4.45047299e-09 -2.66514468e-26] [-1.64286096e-40 4.45047299e-09 2.66514468e-26] [ 1.64286096e-40 -4.45047299e-09 -2.66514468e-26] [-1.46517038e-40 6.67883763e-09 1.91549906e-09] [ 3.46572197e-40 -6.67883763e-09 1.91549906e-09] [-3.46572197e-40 6.67883763e-09 -1.91549906e-09] [ 1.46517038e-40 -6.67883763e-09 -1.91549906e-09] [-1.46517038e-40 6.67883763e-09 1.91549906e-09] [ 3.46572197e-40 -6.67883763e-09 1.91549906e-09] [-3.46572197e-40 6.67883763e-09 -1.91549906e-09] [ 1.46517038e-40 -6.67883763e-09 -1.91549906e-09] [ 4.65885041e-09 6.42996140e-09 9.93402803e-26] [-4.65885041e-09 -6.42996140e-09 -9.93395359e-26] [-4.65885041e-09 6.42996140e-09 -2.23292413e-26] [ 4.65885041e-09 -6.42996140e-09 2.23292413e-26] [ 4.65885041e-09 6.42996140e-09 9.93395359e-26] [-4.65885041e-09 -6.42996140e-09 -9.93410246e-26] [-4.65885041e-09 6.42996140e-09 -2.23299856e-26] [ 4.65885041e-09 -6.42996140e-09 2.23292413e-26] [ 2.83709033e-10 8.49396217e-09 -2.02337433e-09] [-2.83709033e-10 -8.49396217e-09 -2.02337433e-09] [-2.83709033e-10 8.49396217e-09 2.02337433e-09] [ 2.83709033e-10 -8.49396217e-09 2.02337433e-09] [ 2.83709033e-10 8.49396217e-09 -2.02337433e-09] [-2.83709033e-10 -8.49396217e-09 -2.02337433e-09] [-2.83709033e-10 8.49396217e-09 2.02337433e-09] [ 2.83709033e-10 -8.49396217e-09 2.02337433e-09] [-2.83709033e-10 -8.49396217e-09 2.02337433e-09] [ 2.83709033e-10 8.49396217e-09 2.02337433e-09] [ 2.83709033e-10 -8.49396217e-09 -2.02337433e-09] [-2.83709033e-10 8.49396217e-09 -2.02337433e-09] [-2.83709033e-10 -8.49396217e-09 2.02337433e-09] [ 2.83709033e-10 8.49396217e-09 2.02337433e-09] [ 2.83709033e-10 -8.49396217e-09 -2.02337433e-09] [-2.83709033e-10 8.49396217e-09 -2.02337433e-09]] stress = [ 8.72902325e-11 6.64126898e-11 5.00751863e-11 -3.60608681e-26 -3.82782192e-42 -1.19412967e-42] energy per atom = -6.40551690717467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0