element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_8e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.2475', '1.7269679', '1.0006071', '119.8123', '0.44175683', '0.64520378', '0.77053384', '0.47877662', '0.63024278', '0.42242432', '0.7374235', '0.53843772', '0.21882708', '0.76315106', '0.5385821', '0.78149727', '0.021854309', '0.63072066', '0.5767554', '0.058623696', '0.64519421', '0.22853374', '0.74998729', '0.75007316', '0.74882133', '0.25030205', '0.63087463', '0.99968214', '0.60758663', '0.64257015', '0.68036626', '0.89288348', '0.64255846', '0.31867663', '0.25679616', '0.59152769', '0.21696328', '0.24350934', '0.59171484', '0.782228'] Parameter values for parameter set 1: ['7.1884', '1.8616799', '1.158255', '117.4578', '0.76221936', '0.27423446', '0.70554927', '0.0070771222', '0.38226608', '0.25451781', '0.77110578', '0.3700638', '0.42357297', '0.41866296', '0.34883039', '0.44604467', '0.21676871', '0.38840228', '0.74774641', '0.72348784', '0.4681005', '0.67919019', '0.59796136', '0.40344336', '0.06524392', '0.2433188', '0.39123386', '0.092092399', '0.67302493', '0.3660272', '0.56372506', '0.34112115', '0.39683084', '0.95387154', '0.23639768', '0.41349573', '0.28337999', '0.78897628', '0.34491075', '0.24237612'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55824317 0.35479622 0.32877701] [0.52122338 0.36975722 0.9436477 ] [0.2625765 0.46156228 0.48140358] [0.23684894 0.4614179 0.01834621] [0.97814569 0.36927934 0.55490109] [0.9413763 0.35480579 0.16991004] [0.25001271 0.24992684 0.99883404] [0.74969795 0.36912537 0.74938009] [0.39241337 0.35742985 0.07277963] [0.10711652 0.35744154 0.42579315] [0.74320384 0.40847231 0.96016712] [0.75649066 0.40828516 0.53871866]] spacegroup = 14 cell = [[7.2703, 0, 0], [0, 12.5162, 0], [-3.6395224915884, 0, 6.2724739651291]] ========================================= Step Time Energy fmax BFGS: 0 22:31:52 -361.309997 2.1977 BFGS: 1 22:31:52 -362.638597 1.0188 BFGS: 2 22:31:52 -362.998079 0.4494 BFGS: 3 22:31:52 -363.049301 0.2489 BFGS: 4 22:31:52 -363.061248 0.2524 BFGS: 5 22:31:52 -363.080649 0.2552 BFGS: 6 22:31:52 -363.112082 0.3589 BFGS: 7 22:31:52 -363.153567 0.3663 BFGS: 8 22:31:52 -363.189991 0.2287 BFGS: 9 22:31:52 -363.220964 0.2160 BFGS: 10 22:31:52 -363.244378 0.1899 BFGS: 11 22:31:52 -363.264801 0.2246 BFGS: 12 22:31:52 -363.277587 0.1584 BFGS: 13 22:31:52 -363.285309 0.1538 BFGS: 14 22:31:52 -363.292029 0.1433 BFGS: 15 22:31:52 -363.299208 0.1472 BFGS: 16 22:31:52 -363.305156 0.1071 BFGS: 17 22:31:52 -363.308491 0.0970 BFGS: 18 22:31:52 -363.310293 0.0927 BFGS: 19 22:31:52 -363.311946 0.0901 BFGS: 20 22:31:52 -363.313983 0.0888 BFGS: 21 22:31:52 -363.316293 0.0866 BFGS: 22 22:31:52 -363.318862 0.0825 BFGS: 23 22:31:52 -363.321737 0.0841 BFGS: 24 22:31:52 -363.324733 0.0949 BFGS: 25 22:31:52 -363.327287 0.0635 BFGS: 26 22:31:52 -363.329013 0.0606 BFGS: 27 22:31:52 -363.330105 0.0588 BFGS: 28 22:31:52 -363.330975 0.0553 BFGS: 29 22:31:52 -363.331778 0.0521 BFGS: 30 22:31:52 -363.332497 0.0504 BFGS: 31 22:31:52 -363.333191 0.0497 BFGS: 32 22:31:52 -363.333929 0.0492 BFGS: 33 22:31:52 -363.334719 0.0472 BFGS: 34 22:31:52 -363.335526 0.0432 BFGS: 35 22:31:52 -363.336368 0.0377 BFGS: 36 22:31:52 -363.337268 0.0505 BFGS: 37 22:31:52 -363.338063 0.0500 BFGS: 38 22:31:52 -363.338513 0.0262 BFGS: 39 22:31:52 -363.338709 0.0191 BFGS: 40 22:31:52 -363.338857 0.0190 BFGS: 41 22:31:52 -363.339054 0.0281 BFGS: 42 22:31:52 -363.339254 0.0262 BFGS: 43 22:31:52 -363.339369 0.0162 BFGS: 44 22:31:52 -363.339411 0.0149 BFGS: 45 22:31:52 -363.339439 0.0147 BFGS: 46 22:31:52 -363.339492 0.0142 BFGS: 47 22:31:52 -363.339592 0.0204 BFGS: 48 22:31:52 -363.339745 0.0218 BFGS: 49 22:31:52 -363.339899 0.0168 BFGS: 50 22:31:52 -363.339998 0.0160 BFGS: 51 22:31:52 -363.340053 0.0116 BFGS: 52 22:31:52 -363.340096 0.0098 BFGS: 53 22:31:52 -363.340135 0.0082 BFGS: 54 22:31:52 -363.340162 0.0057 BFGS: 55 22:31:52 -363.340177 0.0070 BFGS: 56 22:31:52 -363.340188 0.0068 BFGS: 57 22:31:52 -363.340203 0.0058 BFGS: 58 22:31:52 -363.340223 0.0068 BFGS: 59 22:31:52 -363.340244 0.0067 BFGS: 60 22:31:52 -363.340258 0.0041 BFGS: 61 22:31:52 -363.340263 0.0019 BFGS: 62 22:31:52 -363.340264 0.0018 BFGS: 63 22:31:52 -363.340265 0.0016 BFGS: 64 22:31:52 -363.340266 0.0017 BFGS: 65 22:31:52 -363.340267 0.0017 BFGS: 66 22:31:52 -363.340268 0.0016 BFGS: 67 22:31:52 -363.340268 0.0015 BFGS: 68 22:31:52 -363.340269 0.0014 BFGS: 69 22:31:52 -363.340269 0.0014 BFGS: 70 22:31:53 -363.340270 0.0013 BFGS: 71 22:31:53 -363.340271 0.0012 BFGS: 72 22:31:53 -363.340271 0.0012 BFGS: 73 22:31:53 -363.340271 0.0012 BFGS: 74 22:31:53 -363.340272 0.0011 BFGS: 75 22:31:53 -363.340272 0.0010 BFGS: 76 22:31:53 -363.340272 0.0011 BFGS: 77 22:31:53 -363.340273 0.0012 BFGS: 78 22:31:53 -363.340273 0.0010 BFGS: 79 22:31:53 -363.340274 0.0010 BFGS: 80 22:31:53 -363.340274 0.0009 BFGS: 81 22:31:53 -363.340275 0.0005 BFGS: 82 22:31:53 -363.340275 0.0005 BFGS: 83 22:31:53 -363.340275 0.0003 BFGS: 84 22:31:53 -363.340275 0.0002 BFGS: 85 22:31:53 -363.340275 0.0002 BFGS: 86 22:31:53 -363.340275 0.0002 BFGS: 87 22:31:53 -363.340275 0.0001 BFGS: 88 22:31:53 -363.340275 0.0001 BFGS: 89 22:31:53 -363.340275 0.0001 BFGS: 90 22:31:53 -363.340275 0.0001 BFGS: 91 22:31:53 -363.340275 0.0000 BFGS: 92 22:31:53 -363.340275 0.0000 BFGS: 93 22:31:53 -363.340275 0.0000 BFGS: 94 22:31:53 -363.340275 0.0000 BFGS: 95 22:31:53 -363.340275 0.0000 BFGS: 96 22:31:53 -363.340275 0.0000 BFGS: 97 22:31:53 -363.340275 0.0000 BFGS: 98 22:31:53 -363.340275 0.0000 BFGS: 99 22:31:53 -363.340275 0.0000 BFGS: 100 22:31:53 -363.340275 0.0000 BFGS: 101 22:31:53 -363.340275 0.0000 BFGS: 102 22:31:53 -363.340275 0.0000 BFGS: 103 22:31:53 -363.340275 0.0000 BFGS: 104 22:31:53 -363.340275 0.0000 BFGS: 105 22:31:53 -363.340275 0.0000 BFGS: 106 22:31:53 -363.340275 0.0000 BFGS: 107 22:31:53 -363.340275 0.0000 BFGS: 108 22:31:53 -363.340275 0.0000 BFGS: 109 22:31:53 -363.340275 0.0000 BFGS: 110 22:31:53 -363.340275 0.0000 BFGS: 111 22:31:53 -363.340275 0.0000 BFGS: 112 22:31:53 -363.340275 0.0000 BFGS: 113 22:31:53 -363.340275 0.0000 Minimization converged after 113 steps. Maximum force component: 5.383845614819633e-09 eV/Angstrom Maximum stress component: 5.837434560301956e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.49025037e-01 3.61949887e-01 3.25508784e-01] [4.50974963e-01 8.61949887e-01 1.74491216e-01] [4.50974963e-01 6.38050113e-01 6.74491216e-01] [5.49025037e-01 1.38050113e-01 8.25508784e-01] [5.39958668e-01 3.65140361e-01 9.64010995e-01] [4.60041332e-01 8.65140361e-01 5.35989005e-01] [4.60041332e-01 6.34859639e-01 3.59890051e-02] [5.39958668e-01 1.34859639e-01 4.64010995e-01] [2.48097886e-01 4.63865429e-01 4.91410594e-01] [7.51902114e-01 9.63865429e-01 8.58940618e-03] [7.51902114e-01 5.36134571e-01 5.08589406e-01] [2.48097886e-01 3.61345707e-02 9.91410594e-01] [2.51902114e-01 4.63865429e-01 8.58940624e-03] [7.48097886e-01 9.63865429e-01 4.91410594e-01] [7.48097886e-01 5.36134571e-01 9.91410594e-01] [2.51902114e-01 3.61345708e-02 5.08589406e-01] [9.60041332e-01 3.65140361e-01 5.35989005e-01] [3.99586682e-02 8.65140361e-01 9.64010995e-01] [3.99586682e-02 6.34859639e-01 4.64010995e-01] [9.60041332e-01 1.34859639e-01 3.59890050e-02] [9.50974963e-01 3.61949887e-01 1.74491216e-01] [4.90250366e-02 8.61949887e-01 3.25508784e-01] [4.90250366e-02 6.38050113e-01 8.25508784e-01] [9.50974963e-01 1.38050113e-01 6.74491216e-01] [2.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 1.19326654e-11] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 3.79252702e-01 7.50000000e-01] [2.50000000e-01 8.79252702e-01 7.50000000e-01] [2.50000000e-01 6.20747298e-01 2.50000000e-01] [7.50000000e-01 1.20747298e-01 2.50000000e-01] [3.92387703e-01 3.56854242e-01 7.12958797e-02] [6.07612297e-01 8.56854242e-01 4.28704120e-01] [6.07612297e-01 6.43145758e-01 9.28704120e-01] [3.92387703e-01 1.43145758e-01 5.71295880e-01] [1.07612297e-01 3.56854242e-01 4.28704120e-01] [8.92387703e-01 8.56854242e-01 7.12958797e-02] [8.92387703e-01 6.43145758e-01 5.71295880e-01] [1.07612297e-01 1.43145758e-01 9.28704120e-01] [7.48595532e-01 4.08391177e-01 9.66684065e-01] [2.51404468e-01 9.08391177e-01 5.33315935e-01] [2.51404468e-01 5.91608823e-01 3.33159354e-02] [7.48595532e-01 9.16088228e-02 4.66684065e-01] [7.51404468e-01 4.08391177e-01 5.33315935e-01] [2.48595532e-01 9.08391177e-01 9.66684065e-01] [2.48595532e-01 5.91608823e-01 4.66684065e-01] [7.51404468e-01 9.16088228e-02 3.33159354e-02]] cellpar = Cell([[7.349515446155231, 1.4811868893193063e-19, 0.055892238159763304], [2.582736537040055e-19, 12.610643580750942, 4.164890145015273e-18], [-3.6309446563572787, 2.009363163352181e-18, 6.269252549080596]]) forces = [[-1.53060297e-09 -1.87217582e-09 -1.20777283e-09] [ 1.53060297e-09 -1.87217582e-09 1.20777283e-09] [ 1.53060297e-09 1.87217582e-09 1.20777283e-09] [-1.53060297e-09 1.87217582e-09 -1.20777283e-09] [-5.61141630e-10 9.70781747e-10 2.91998985e-09] [ 5.61141630e-10 9.70781747e-10 -2.91998985e-09] [ 5.61141630e-10 -9.70781747e-10 -2.91998985e-09] [-5.61141630e-10 -9.70781747e-10 2.91998985e-09] [-1.85949039e-10 -1.96065287e-09 -2.88355371e-09] [ 1.85949039e-10 -1.96065287e-09 2.88355371e-09] [ 1.85949039e-10 1.96065287e-09 2.88355371e-09] [-1.85949039e-10 1.96065287e-09 -2.88355371e-09] [ 1.39961174e-09 1.49169666e-10 -1.97932979e-09] [-1.39961174e-09 1.49169666e-10 1.97932979e-09] [-1.39961174e-09 -1.49169666e-10 1.97932979e-09] [ 1.39961174e-09 -1.49169666e-10 -1.97932979e-09] [ 1.25978069e-09 -9.22906196e-12 3.53106402e-09] [-1.25978069e-09 -9.22906196e-12 -3.53106402e-09] [-1.25978069e-09 9.22906196e-12 -3.53106402e-09] [ 1.25978069e-09 9.22906196e-12 3.53106402e-09] [ 6.26256298e-11 1.12264142e-09 2.91455922e-10] [-6.26256298e-11 1.12264142e-09 -2.91455922e-10] [-6.26256298e-11 -1.12264142e-09 -2.91455922e-10] [ 6.26256298e-11 -1.12264142e-09 2.91455922e-10] [ 3.79963310e-10 -1.49724094e-09 1.03987361e-09] [-3.79963310e-10 -1.49724094e-09 -1.03987361e-09] [-3.79963310e-10 1.49724094e-09 -1.03987361e-09] [ 3.79963310e-10 1.49724094e-09 1.03987361e-09] [ 1.68328469e-09 -1.69195838e-09 -3.01878795e-09] [-1.68328469e-09 -1.69195838e-09 3.01878795e-09] [-1.68328469e-09 1.69195838e-09 3.01878795e-09] [ 1.68328469e-09 1.69195838e-09 -3.01878795e-09] [-2.35789502e-09 -1.33220348e-09 -8.21315263e-10] [ 2.35789502e-09 -1.33220348e-09 8.21315263e-10] [ 2.35789502e-09 1.33220348e-09 8.21315263e-10] [-2.35789502e-09 1.33220348e-09 -8.21315263e-10] [-1.47509152e-09 -2.16428131e-09 5.01849864e-10] [ 1.47509152e-09 -2.16428131e-09 -5.01849864e-10] [ 1.47509152e-09 2.16428131e-09 -5.01849864e-10] [-1.47509152e-09 2.16428131e-09 5.01849864e-10] [ 6.02120723e-12 2.03805696e-10 -5.78551412e-10] [-6.02120723e-12 2.03805696e-10 5.78551412e-10] [-6.02120723e-12 -2.03805696e-10 5.78551412e-10] [ 6.02120723e-12 -2.03805696e-10 -5.78551412e-10] [ 2.88419937e-09 1.77559352e-09 -5.38384561e-09] [-2.88419937e-09 1.77559352e-09 5.38384561e-09] [-2.88419937e-09 -1.77559352e-09 5.38384561e-09] [ 2.88419937e-09 -1.77559352e-09 -5.38384561e-09]] stress = [ 1.44913257e-11 2.89062089e-11 -5.83743456e-11 1.69587713e-31 4.88958174e-12 1.27947157e-30] energy per atom = -7.5695890630628435 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.35112082 0.27423446 0.05667009] [0.4980415 0.38226608 0.75255931] [0.92395984 0.3700638 0.34753281] [0.52657362 0.34883039 0.97261829] [0.72127589 0.38840228 0.4690223 ] [0.36510746 0.4681005 0.04429765] [0.46747352 0.40344336 0.53271744] [0.059134 0.39123386 0.1512264 ] [0.54557481 0.3660272 0.10929987] [0.43337807 0.39683084 0.38724961] [0.6696377 0.41349573 0.95301769] [0.30422404 0.34491075 0.54660016]] spacegroup = 14 cell = [[8.1118, 0, 0], [0, 13.3825, 0], [-11.07985167906, 0, 6.5470215312024]] ========================================= Step Time Energy fmax BFGS: 0 22:31:56 -354.041720 2.6761 BFGS: 1 22:31:56 -355.167568 1.8637 BFGS: 2 22:31:56 -355.582772 1.4956 BFGS: 3 22:31:56 -355.762628 0.5472 BFGS: 4 22:31:56 -355.836075 0.4485 BFGS: 5 22:31:56 -355.918502 0.3982 BFGS: 6 22:31:56 -355.967815 0.3004 BFGS: 7 22:31:56 -355.996482 0.3342 BFGS: 8 22:31:56 -356.024532 0.3181 BFGS: 9 22:31:56 -356.073952 0.4850 BFGS: 10 22:31:56 -356.135577 0.5257 BFGS: 11 22:31:56 -356.194194 0.4092 BFGS: 12 22:31:56 -356.247914 0.3040 BFGS: 13 22:31:56 -356.293380 0.2549 BFGS: 14 22:31:56 -356.334627 0.2821 BFGS: 15 22:31:56 -356.386008 0.2937 BFGS: 16 22:31:56 -356.437441 0.3619 BFGS: 17 22:31:56 -356.487502 0.3706 BFGS: 18 22:31:56 -356.533247 0.3171 BFGS: 19 22:31:56 -356.571897 0.2816 BFGS: 20 22:31:56 -356.604240 0.2625 BFGS: 21 22:31:56 -356.630228 0.2454 BFGS: 22 22:31:56 -356.652083 0.3504 BFGS: 23 22:31:56 -356.668990 0.1851 BFGS: 24 22:31:56 -356.686203 0.2037 BFGS: 25 22:31:56 -356.701888 0.1506 BFGS: 26 22:31:56 -356.707689 0.1159 BFGS: 27 22:31:56 -356.715711 0.0923 BFGS: 28 22:31:56 -356.720874 0.1423 BFGS: 29 22:31:56 -356.728770 0.1409 BFGS: 30 22:31:56 -356.738126 0.1338 BFGS: 31 22:31:56 -356.750380 0.1862 BFGS: 32 22:31:56 -356.763922 0.1824 BFGS: 33 22:31:56 -356.776692 0.1796 BFGS: 34 22:31:56 -356.788557 0.1660 BFGS: 35 22:31:56 -356.798308 0.1118 BFGS: 36 22:31:56 -356.804381 0.0948 BFGS: 37 22:31:56 -356.808309 0.1011 BFGS: 38 22:31:56 -356.812959 0.0857 BFGS: 39 22:31:56 -356.816599 0.0834 BFGS: 40 22:31:56 -356.820320 0.0790 BFGS: 41 22:31:56 -356.823598 0.0760 BFGS: 42 22:31:56 -356.826450 0.0688 BFGS: 43 22:31:56 -356.828625 0.0675 BFGS: 44 22:31:56 -356.830420 0.0649 BFGS: 45 22:31:56 -356.832292 0.0637 BFGS: 46 22:31:56 -356.834624 0.0646 BFGS: 47 22:31:56 -356.837409 0.0639 BFGS: 48 22:31:56 -356.840199 0.0581 BFGS: 49 22:31:56 -356.842538 0.0578 BFGS: 50 22:31:56 -356.844454 0.0633 BFGS: 51 22:31:56 -356.846220 0.0585 BFGS: 52 22:31:56 -356.847996 0.0604 BFGS: 53 22:31:56 -356.849785 0.0623 BFGS: 54 22:31:57 -356.851485 0.0586 BFGS: 55 22:31:57 -356.852911 0.0505 BFGS: 56 22:31:57 -356.853944 0.0491 BFGS: 57 22:31:57 -356.854712 0.0377 BFGS: 58 22:31:57 -356.855507 0.0471 BFGS: 59 22:31:57 -356.856541 0.0514 BFGS: 60 22:31:57 -356.857634 0.0496 BFGS: 61 22:31:57 -356.858362 0.0531 BFGS: 62 22:31:57 -356.858704 0.0538 BFGS: 63 22:31:57 -356.858936 0.0534 BFGS: 64 22:31:57 -356.859272 0.0524 BFGS: 65 22:31:57 -356.859856 0.0507 BFGS: 66 22:31:57 -356.860818 0.0483 BFGS: 67 22:31:57 -356.862227 0.0523 BFGS: 68 22:31:57 -356.863913 0.0555 BFGS: 69 22:31:57 -356.865378 0.0508 BFGS: 70 22:31:57 -356.866322 0.0419 BFGS: 71 22:31:57 -356.866822 0.0419 BFGS: 72 22:31:57 -356.867189 0.0418 BFGS: 73 22:31:57 -356.867594 0.0406 BFGS: 74 22:31:57 -356.868129 0.0377 BFGS: 75 22:31:57 -356.868805 0.0357 BFGS: 76 22:31:57 -356.869557 0.0361 BFGS: 77 22:31:57 -356.870348 0.0398 BFGS: 78 22:31:57 -356.871126 0.0355 BFGS: 79 22:31:57 -356.871755 0.0362 BFGS: 80 22:31:57 -356.872189 0.0304 BFGS: 81 22:31:57 -356.872436 0.0219 BFGS: 82 22:31:57 -356.872595 0.0175 BFGS: 83 22:31:57 -356.872735 0.0178 BFGS: 84 22:31:57 -356.872902 0.0191 BFGS: 85 22:31:57 -356.873123 0.0203 BFGS: 86 22:31:57 -356.873397 0.0273 BFGS: 87 22:31:57 -356.873669 0.0303 BFGS: 88 22:31:57 -356.873882 0.0265 BFGS: 89 22:31:57 -356.874058 0.0191 BFGS: 90 22:31:57 -356.874251 0.0210 BFGS: 91 22:31:57 -356.874474 0.0204 BFGS: 92 22:31:57 -356.874647 0.0159 BFGS: 93 22:31:57 -356.874719 0.0153 BFGS: 94 22:31:57 -356.874739 0.0146 BFGS: 95 22:31:57 -356.874749 0.0140 BFGS: 96 22:31:57 -356.874766 0.0129 BFGS: 97 22:31:57 -356.874793 0.0129 BFGS: 98 22:31:57 -356.874837 0.0157 BFGS: 99 22:31:57 -356.874891 0.0136 BFGS: 100 22:31:57 -356.874932 0.0085 BFGS: 101 22:31:57 -356.874955 0.0073 BFGS: 102 22:31:57 -356.874972 0.0076 BFGS: 103 22:31:57 -356.874993 0.0095 BFGS: 104 22:31:57 -356.875018 0.0082 BFGS: 105 22:31:57 -356.875037 0.0049 BFGS: 106 22:31:57 -356.875048 0.0039 BFGS: 107 22:31:57 -356.875055 0.0043 BFGS: 108 22:31:57 -356.875067 0.0056 BFGS: 109 22:31:57 -356.875086 0.0065 BFGS: 110 22:31:57 -356.875109 0.0057 BFGS: 111 22:31:57 -356.875123 0.0036 BFGS: 112 22:31:57 -356.875127 0.0018 BFGS: 113 22:31:57 -356.875128 0.0018 BFGS: 114 22:31:57 -356.875128 0.0018 BFGS: 115 22:31:57 -356.875128 0.0019 BFGS: 116 22:31:57 -356.875129 0.0018 BFGS: 117 22:31:57 -356.875129 0.0017 BFGS: 118 22:31:57 -356.875130 0.0018 BFGS: 119 22:31:57 -356.875131 0.0022 BFGS: 120 22:31:57 -356.875133 0.0016 BFGS: 121 22:31:57 -356.875133 0.0006 BFGS: 122 22:31:57 -356.875133 0.0001 BFGS: 123 22:31:57 -356.875133 0.0000 BFGS: 124 22:31:57 -356.875133 0.0000 BFGS: 125 22:31:57 -356.875133 0.0000 BFGS: 126 22:31:57 -356.875133 0.0000 BFGS: 127 22:31:57 -356.875133 0.0000 BFGS: 128 22:31:57 -356.875133 0.0000 Minimization converged after 128 steps. Maximum force component: 4.133553046175739e-09 eV/Angstrom Maximum stress component: 9.198296212484426e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.34612251 0.26828809 0.05053068] [0.65387749 0.76828809 0.44946932] [0.65387749 0.73171191 0.94946932] [0.34612251 0.23171191 0.55053068] [0.52439419 0.37915515 0.77291645] [0.47560581 0.87915515 0.72708355] [0.47560581 0.62084485 0.22708355] [0.52439419 0.12084485 0.27291645] [0.91295817 0.37655708 0.3566148 ] [0.08704183 0.87655708 0.1433852 ] [0.08704183 0.62344292 0.6433852 ] [0.91295817 0.12344292 0.8566148 ] [0.59080418 0.35485177 0.01389569] [0.40919582 0.85485177 0.48610431] [0.40919582 0.64514823 0.98610431] [0.59080418 0.14514823 0.51389569] [0.8020662 0.37477078 0.54695985] [0.1979338 0.87477078 0.95304015] [0.1979338 0.62522922 0.45304015] [0.8020662 0.12522922 0.04695985] [0.32297834 0.46728178 0.02145513] [0.67702166 0.96728178 0.47854487] [0.67702166 0.53271822 0.97854487] [0.32297834 0.03271822 0.52145513] [0.45230219 0.41265979 0.53453417] [0.54769781 0.91265979 0.96546583] [0.54769781 0.58734021 0.46546583] [0.45230219 0.08734021 0.03453417] [0.11988975 0.39053496 0.182464 ] [0.88011025 0.89053496 0.317536 ] [0.88011025 0.60946504 0.817536 ] [0.11988975 0.10946504 0.682464 ] [0.53714128 0.36692613 0.10833821] [0.46285872 0.86692613 0.39166179] [0.46285872 0.63307387 0.89166179] [0.53714128 0.13307387 0.60833821] [0.4705407 0.40082465 0.42356226] [0.5294593 0.90082465 0.07643774] [0.5294593 0.59917535 0.57643774] [0.4705407 0.09917535 0.92356226] [0.71928583 0.41210823 0.97995017] [0.28071417 0.91210823 0.52004983] [0.28071417 0.58789177 0.02004983] [0.71928583 0.08789177 0.47995017] [0.3065485 0.35047775 0.5567693 ] [0.6934515 0.85047775 0.9432307 ] [0.6934515 0.64952225 0.4432307 ] [0.3065485 0.14952225 0.0567693 ]] cellpar = Cell([[7.984251358331502, -2.5112331792492214e-18, -0.2010043806459993], [-4.010137933509668e-18, 13.102781787568745, 7.1054665894765e-18], [-11.067367869075996, 6.880959395389748e-18, 6.699196134160131]]) forces = [[-1.03134207e-09 7.99810274e-10 1.17539057e-09] [ 1.03134207e-09 7.99810274e-10 -1.17539057e-09] [ 1.03134207e-09 -7.99810274e-10 -1.17539057e-09] [-1.03134207e-09 -7.99810274e-10 1.17539057e-09] [-3.07859042e-09 1.19467083e-09 5.46911964e-10] [ 3.07859042e-09 1.19467083e-09 -5.46911964e-10] [ 3.07859042e-09 -1.19467083e-09 -5.46911964e-10] [-3.07859042e-09 -1.19467083e-09 5.46911964e-10] [-3.05594478e-09 -3.18280416e-10 7.45317888e-10] [ 3.05594478e-09 -3.18280416e-10 -7.45317888e-10] [ 3.05594478e-09 3.18280416e-10 -7.45317888e-10] [-3.05594478e-09 3.18280416e-10 7.45317888e-10] [ 2.54149166e-09 2.29783074e-09 -1.27587186e-09] [-2.54149166e-09 2.29783074e-09 1.27587186e-09] [-2.54149166e-09 -2.29783074e-09 1.27587186e-09] [ 2.54149166e-09 -2.29783074e-09 -1.27587186e-09] [-3.47780304e-09 9.13953636e-10 -2.43077289e-10] [ 3.47780304e-09 9.13953636e-10 2.43077289e-10] [ 3.47780304e-09 -9.13953636e-10 2.43077289e-10] [-3.47780304e-09 -9.13953636e-10 -2.43077289e-10] [-5.74974274e-10 3.43255820e-09 8.40172306e-10] [ 5.74974274e-10 3.43255820e-09 -8.40172306e-10] [ 5.74974274e-10 -3.43255820e-09 -8.40172306e-10] [-5.74974274e-10 -3.43255820e-09 8.40172306e-10] [ 4.13355305e-09 3.70825190e-10 -4.33401150e-10] [-4.13355305e-09 3.70825190e-10 4.33401150e-10] [-4.13355305e-09 -3.70825190e-10 4.33401150e-10] [ 4.13355305e-09 -3.70825190e-10 -4.33401150e-10] [-1.04154032e-09 1.65455179e-09 1.02018100e-09] [ 1.04154032e-09 1.65455179e-09 -1.02018100e-09] [ 1.04154032e-09 -1.65455179e-09 -1.02018100e-09] [-1.04154032e-09 -1.65455179e-09 1.02018100e-09] [ 1.11070391e-09 1.49545626e-10 -1.25579298e-09] [-1.11070391e-09 1.49545626e-10 1.25579298e-09] [-1.11070391e-09 -1.49545626e-10 1.25579298e-09] [ 1.11070391e-09 -1.49545626e-10 -1.25579298e-09] [-6.87800578e-10 -2.52059611e-09 4.33405516e-11] [ 6.87800578e-10 -2.52059611e-09 -4.33405516e-11] [ 6.87800578e-10 2.52059611e-09 -4.33405516e-11] [-6.87800578e-10 2.52059611e-09 4.33405516e-11] [ 4.12077301e-09 5.78420159e-10 -1.78244255e-09] [-4.12077301e-09 5.78420159e-10 1.78244255e-09] [-4.12077301e-09 -5.78420159e-10 1.78244255e-09] [ 4.12077301e-09 -5.78420159e-10 -1.78244255e-09] [ 2.08365269e-09 2.65755793e-09 9.50876096e-10] [-2.08365269e-09 2.65755793e-09 -9.50876096e-10] [-2.08365269e-09 -2.65755793e-09 -9.50876096e-10] [ 2.08365269e-09 -2.65755793e-09 9.50876096e-10]] stress = [ 5.04394494e-11 7.10307182e-11 9.19829621e-11 -5.06737008e-29 -1.94026247e-11 -1.81751714e-29] energy per atom = -7.434898608458517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_8e_4e, while relaxed is A2B_mC48_15_ae3f_2f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1