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 14:59:20 -361.309997 2.197691 BFGS: 1 14:59:20 -362.638597 1.018828 BFGS: 2 14:59:20 -362.998079 0.449358 BFGS: 3 14:59:20 -363.049301 0.248883 BFGS: 4 14:59:20 -363.061248 0.252419 BFGS: 5 14:59:20 -363.080649 0.255201 BFGS: 6 14:59:20 -363.112082 0.358850 BFGS: 7 14:59:20 -363.153567 0.366319 BFGS: 8 14:59:20 -363.189991 0.228708 BFGS: 9 14:59:20 -363.220964 0.216014 BFGS: 10 14:59:21 -363.244378 0.189857 BFGS: 11 14:59:21 -363.264801 0.224644 BFGS: 12 14:59:21 -363.277587 0.158377 BFGS: 13 14:59:21 -363.285309 0.153793 BFGS: 14 14:59:21 -363.292029 0.143257 BFGS: 15 14:59:21 -363.299208 0.147158 BFGS: 16 14:59:21 -363.305156 0.107120 BFGS: 17 14:59:21 -363.308491 0.097017 BFGS: 18 14:59:21 -363.310293 0.092695 BFGS: 19 14:59:21 -363.311946 0.090150 BFGS: 20 14:59:21 -363.313983 0.088829 BFGS: 21 14:59:21 -363.316293 0.086575 BFGS: 22 14:59:21 -363.318862 0.082456 BFGS: 23 14:59:21 -363.321737 0.084132 BFGS: 24 14:59:21 -363.324733 0.094856 BFGS: 25 14:59:21 -363.327287 0.063507 BFGS: 26 14:59:21 -363.329013 0.060641 BFGS: 27 14:59:21 -363.330105 0.058777 BFGS: 28 14:59:21 -363.330975 0.055257 BFGS: 29 14:59:21 -363.331778 0.052122 BFGS: 30 14:59:21 -363.332497 0.050411 BFGS: 31 14:59:21 -363.333191 0.049735 BFGS: 32 14:59:21 -363.333929 0.049196 BFGS: 33 14:59:21 -363.334719 0.047154 BFGS: 34 14:59:21 -363.335526 0.043206 BFGS: 35 14:59:21 -363.336368 0.037675 BFGS: 36 14:59:21 -363.337268 0.050499 BFGS: 37 14:59:21 -363.338063 0.049961 BFGS: 38 14:59:21 -363.338513 0.026217 BFGS: 39 14:59:21 -363.338709 0.019096 BFGS: 40 14:59:22 -363.338857 0.018970 BFGS: 41 14:59:22 -363.339054 0.028135 BFGS: 42 14:59:22 -363.339254 0.026212 BFGS: 43 14:59:22 -363.339369 0.016180 BFGS: 44 14:59:22 -363.339411 0.014936 BFGS: 45 14:59:22 -363.339439 0.014652 BFGS: 46 14:59:22 -363.339492 0.014234 BFGS: 47 14:59:22 -363.339592 0.020359 BFGS: 48 14:59:22 -363.339745 0.021790 BFGS: 49 14:59:22 -363.339899 0.016831 BFGS: 50 14:59:22 -363.339998 0.015962 BFGS: 51 14:59:22 -363.340053 0.011580 BFGS: 52 14:59:22 -363.340096 0.009830 BFGS: 53 14:59:22 -363.340135 0.008168 BFGS: 54 14:59:22 -363.340162 0.005743 BFGS: 55 14:59:22 -363.340177 0.006998 BFGS: 56 14:59:22 -363.340188 0.006776 BFGS: 57 14:59:22 -363.340203 0.005756 BFGS: 58 14:59:23 -363.340223 0.006839 BFGS: 59 14:59:23 -363.340244 0.006749 BFGS: 60 14:59:23 -363.340258 0.004068 BFGS: 61 14:59:23 -363.340263 0.001894 BFGS: 62 14:59:23 -363.340264 0.001786 BFGS: 63 14:59:23 -363.340265 0.001621 BFGS: 64 14:59:23 -363.340266 0.001683 BFGS: 65 14:59:23 -363.340267 0.001686 BFGS: 66 14:59:23 -363.340268 0.001617 BFGS: 67 14:59:24 -363.340268 0.001533 BFGS: 68 14:59:24 -363.340269 0.001430 BFGS: 69 14:59:24 -363.340269 0.001366 BFGS: 70 14:59:24 -363.340270 0.001271 BFGS: 71 14:59:24 -363.340271 0.001157 BFGS: 72 14:59:25 -363.340271 0.001163 BFGS: 73 14:59:25 -363.340271 0.001157 BFGS: 74 14:59:25 -363.340272 0.001101 BFGS: 75 14:59:25 -363.340272 0.000981 BFGS: 76 14:59:25 -363.340272 0.001062 BFGS: 77 14:59:26 -363.340273 0.001161 BFGS: 78 14:59:26 -363.340273 0.001035 BFGS: 79 14:59:26 -363.340274 0.000964 BFGS: 80 14:59:26 -363.340274 0.000896 BFGS: 81 14:59:26 -363.340275 0.000522 BFGS: 82 14:59:26 -363.340275 0.000463 BFGS: 83 14:59:27 -363.340275 0.000295 BFGS: 84 14:59:27 -363.340275 0.000225 BFGS: 85 14:59:27 -363.340275 0.000198 BFGS: 86 14:59:27 -363.340275 0.000197 BFGS: 87 14:59:27 -363.340275 0.000147 BFGS: 88 14:59:27 -363.340275 0.000103 BFGS: 89 14:59:27 -363.340275 0.000086 BFGS: 90 14:59:27 -363.340275 0.000054 BFGS: 91 14:59:27 -363.340275 0.000038 BFGS: 92 14:59:28 -363.340275 0.000014 BFGS: 93 14:59:28 -363.340275 0.000007 BFGS: 94 14:59:28 -363.340275 0.000004 BFGS: 95 14:59:28 -363.340275 0.000002 BFGS: 96 14:59:28 -363.340275 0.000003 BFGS: 97 14:59:28 -363.340275 0.000004 BFGS: 98 14:59:29 -363.340275 0.000004 BFGS: 99 14:59:29 -363.340275 0.000004 BFGS: 100 14:59:29 -363.340275 0.000004 BFGS: 101 14:59:29 -363.340275 0.000003 BFGS: 102 14:59:29 -363.340275 0.000001 BFGS: 103 14:59:29 -363.340275 0.000001 BFGS: 104 14:59:30 -363.340275 0.000001 BFGS: 105 14:59:30 -363.340275 0.000000 BFGS: 106 14:59:30 -363.340275 0.000000 BFGS: 107 14:59:30 -363.340275 0.000000 BFGS: 108 14:59:31 -363.340275 0.000000 BFGS: 109 14:59:31 -363.340275 0.000000 BFGS: 110 14:59:31 -363.340275 0.000000 BFGS: 111 14:59:31 -363.340275 0.000000 BFGS: 112 14:59:31 -363.340275 0.000000 BFGS: 113 14:59:32 -363.340275 0.000000 Minimization converged after 113 steps. Maximum force component: 5.38390543024902e-09 eV/Angstrom Maximum stress component: 5.837384709256639e-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 1.19320923e-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([[7.34951544615523, -1.2775137791788297e-20, 0.055892238159934694], [-3.4551224803184145e-20, 12.610643580750942, 2.5330027526303235e-18], [-3.6309446563574252, 1.27160231075053e-18, 6.269252549080513]]) forces = [[-1.53057112e-09 -1.87211825e-09 -1.20769269e-09] [ 1.53057112e-09 -1.87211825e-09 1.20769269e-09] [ 1.53057112e-09 1.87211825e-09 1.20769269e-09] [-1.53057112e-09 1.87211825e-09 -1.20769269e-09] [-5.61163940e-10 9.70812084e-10 2.92001962e-09] [ 5.61163940e-10 9.70812084e-10 -2.92001962e-09] [ 5.61163940e-10 -9.70812084e-10 -2.92001962e-09] [-5.61163940e-10 -9.70812084e-10 2.92001962e-09] [-1.85895510e-10 -1.96047895e-09 -2.88352912e-09] [ 1.85895510e-10 -1.96047895e-09 2.88352912e-09] [ 1.85895510e-10 1.96047895e-09 2.88352912e-09] [-1.85895510e-10 1.96047895e-09 -2.88352912e-09] [ 1.39954200e-09 1.49401574e-10 -1.97934361e-09] [-1.39954200e-09 1.49401574e-10 1.97934361e-09] [-1.39954200e-09 -1.49401574e-10 1.97934361e-09] [ 1.39954200e-09 -1.49401574e-10 -1.97934361e-09] [ 1.25993186e-09 -9.26919652e-12 3.53104018e-09] [-1.25993186e-09 -9.26919652e-12 -3.53104018e-09] [-1.25993186e-09 9.26919652e-12 -3.53104018e-09] [ 1.25993186e-09 9.26919652e-12 3.53104018e-09] [ 6.26485187e-11 1.12264997e-09 2.91438998e-10] [-6.26485187e-11 1.12264997e-09 -2.91438998e-10] [-6.26485187e-11 -1.12264997e-09 -2.91438998e-10] [ 6.26485187e-11 -1.12264997e-09 2.91438998e-10] [ 3.79974386e-10 -1.49717938e-09 1.03989359e-09] [-3.79974386e-10 -1.49717938e-09 -1.03989359e-09] [-3.79974386e-10 1.49717938e-09 -1.03989359e-09] [ 3.79974386e-10 1.49717938e-09 1.03989359e-09] [ 1.68326810e-09 -1.69195847e-09 -3.01872681e-09] [-1.68326810e-09 -1.69195847e-09 3.01872681e-09] [-1.68326810e-09 1.69195847e-09 3.01872681e-09] [ 1.68326810e-09 1.69195847e-09 -3.01872681e-09] [-2.35783099e-09 -1.33233056e-09 -8.21374153e-10] [ 2.35783099e-09 -1.33233056e-09 8.21374153e-10] [ 2.35783099e-09 1.33233056e-09 8.21374153e-10] [-2.35783099e-09 1.33233056e-09 -8.21374153e-10] [-1.47525002e-09 -2.16426876e-09 5.01843330e-10] [ 1.47525002e-09 -2.16426876e-09 -5.01843330e-10] [ 1.47525002e-09 2.16426876e-09 -5.01843330e-10] [-1.47525002e-09 2.16426876e-09 5.01843330e-10] [ 6.00124818e-12 2.03905100e-10 -5.78569369e-10] [-6.00124818e-12 2.03905100e-10 5.78569369e-10] [-6.00124818e-12 -2.03905100e-10 5.78569369e-10] [ 6.00124818e-12 -2.03905100e-10 -5.78569369e-10] [ 2.88415278e-09 1.77569984e-09 -5.38390543e-09] [-2.88415278e-09 1.77569984e-09 5.38390543e-09] [-2.88415278e-09 -1.77569984e-09 5.38390543e-09] [ 2.88415278e-09 -1.77569984e-09 -5.38390543e-09]] stress = [ 1.44916206e-11 2.89077060e-11 -5.83738471e-11 -2.26927090e-32 4.88879767e-12 -1.71174238e-31] energy per atom = -7.569589063062851 =============================================== ==== 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 14:59:38 -354.041720 2.676120 BFGS: 1 14:59:39 -355.167568 1.863722 BFGS: 2 14:59:39 -355.582772 1.495612 BFGS: 3 14:59:39 -355.762628 0.547170 BFGS: 4 14:59:39 -355.836075 0.448509 BFGS: 5 14:59:39 -355.918502 0.398214 BFGS: 6 14:59:39 -355.967815 0.300380 BFGS: 7 14:59:39 -355.996482 0.334185 BFGS: 8 14:59:40 -356.024532 0.318126 BFGS: 9 14:59:40 -356.073952 0.485016 BFGS: 10 14:59:40 -356.135577 0.525709 BFGS: 11 14:59:40 -356.194194 0.409196 BFGS: 12 14:59:40 -356.247914 0.304027 BFGS: 13 14:59:40 -356.293380 0.254864 BFGS: 14 14:59:40 -356.334627 0.282080 BFGS: 15 14:59:40 -356.386008 0.293735 BFGS: 16 14:59:40 -356.437441 0.361900 BFGS: 17 14:59:41 -356.487502 0.370605 BFGS: 18 14:59:41 -356.533247 0.317113 BFGS: 19 14:59:41 -356.571897 0.281591 BFGS: 20 14:59:41 -356.604240 0.262517 BFGS: 21 14:59:41 -356.630228 0.245436 BFGS: 22 14:59:41 -356.652083 0.350443 BFGS: 23 14:59:42 -356.668990 0.185063 BFGS: 24 14:59:42 -356.686203 0.203689 BFGS: 25 14:59:42 -356.701888 0.150648 BFGS: 26 14:59:42 -356.707689 0.115873 BFGS: 27 14:59:42 -356.715711 0.092323 BFGS: 28 14:59:42 -356.720874 0.142326 BFGS: 29 14:59:42 -356.728770 0.140912 BFGS: 30 14:59:43 -356.738126 0.133779 BFGS: 31 14:59:43 -356.750380 0.186176 BFGS: 32 14:59:43 -356.763922 0.182353 BFGS: 33 14:59:43 -356.776692 0.179584 BFGS: 34 14:59:43 -356.788557 0.165980 BFGS: 35 14:59:44 -356.798308 0.111793 BFGS: 36 14:59:44 -356.804381 0.094766 BFGS: 37 14:59:44 -356.808309 0.101087 BFGS: 38 14:59:44 -356.812959 0.085735 BFGS: 39 14:59:44 -356.816599 0.083379 BFGS: 40 14:59:45 -356.820320 0.078991 BFGS: 41 14:59:45 -356.823598 0.076025 BFGS: 42 14:59:45 -356.826450 0.068836 BFGS: 43 14:59:46 -356.828625 0.067528 BFGS: 44 14:59:46 -356.830420 0.064930 BFGS: 45 14:59:46 -356.832292 0.063723 BFGS: 46 14:59:46 -356.834624 0.064619 BFGS: 47 14:59:47 -356.837409 0.063947 BFGS: 48 14:59:47 -356.840199 0.058116 BFGS: 49 14:59:47 -356.842538 0.057779 BFGS: 50 14:59:47 -356.844454 0.063306 BFGS: 51 14:59:48 -356.846220 0.058475 BFGS: 52 14:59:48 -356.847996 0.060400 BFGS: 53 14:59:48 -356.849785 0.062286 BFGS: 54 14:59:49 -356.851485 0.058643 BFGS: 55 14:59:49 -356.852911 0.050487 BFGS: 56 14:59:49 -356.853944 0.049059 BFGS: 57 14:59:49 -356.854712 0.037672 BFGS: 58 14:59:49 -356.855507 0.047092 BFGS: 59 14:59:49 -356.856541 0.051388 BFGS: 60 14:59:50 -356.857634 0.049567 BFGS: 61 14:59:50 -356.858362 0.053060 BFGS: 62 14:59:50 -356.858704 0.053810 BFGS: 63 14:59:50 -356.858936 0.053427 BFGS: 64 14:59:50 -356.859272 0.052446 BFGS: 65 14:59:50 -356.859856 0.050733 BFGS: 66 14:59:50 -356.860818 0.048348 BFGS: 67 14:59:50 -356.862227 0.052321 BFGS: 68 14:59:50 -356.863913 0.055478 BFGS: 69 14:59:50 -356.865378 0.050771 BFGS: 70 14:59:51 -356.866322 0.041863 BFGS: 71 14:59:51 -356.866822 0.041880 BFGS: 72 14:59:51 -356.867189 0.041808 BFGS: 73 14:59:51 -356.867594 0.040606 BFGS: 74 14:59:51 -356.868129 0.037743 BFGS: 75 14:59:51 -356.868805 0.035722 BFGS: 76 14:59:51 -356.869557 0.036094 BFGS: 77 14:59:51 -356.870348 0.039764 BFGS: 78 14:59:51 -356.871126 0.035528 BFGS: 79 14:59:52 -356.871755 0.036236 BFGS: 80 14:59:52 -356.872189 0.030358 BFGS: 81 14:59:52 -356.872436 0.021882 BFGS: 82 14:59:52 -356.872595 0.017533 BFGS: 83 14:59:52 -356.872735 0.017806 BFGS: 84 14:59:52 -356.872902 0.019149 BFGS: 85 14:59:52 -356.873123 0.020322 BFGS: 86 14:59:53 -356.873397 0.027303 BFGS: 87 14:59:53 -356.873669 0.030334 BFGS: 88 14:59:53 -356.873882 0.026540 BFGS: 89 14:59:53 -356.874058 0.019098 BFGS: 90 14:59:53 -356.874251 0.021021 BFGS: 91 14:59:53 -356.874474 0.020381 BFGS: 92 14:59:53 -356.874647 0.015878 BFGS: 93 14:59:53 -356.874719 0.015272 BFGS: 94 14:59:53 -356.874739 0.014572 BFGS: 95 14:59:54 -356.874749 0.013985 BFGS: 96 14:59:54 -356.874766 0.012940 BFGS: 97 14:59:54 -356.874793 0.012880 BFGS: 98 14:59:54 -356.874837 0.015739 BFGS: 99 14:59:54 -356.874891 0.013609 BFGS: 100 14:59:54 -356.874932 0.008475 BFGS: 101 14:59:55 -356.874955 0.007285 BFGS: 102 14:59:55 -356.874972 0.007637 BFGS: 103 14:59:55 -356.874993 0.009529 BFGS: 104 14:59:55 -356.875018 0.008247 BFGS: 105 14:59:55 -356.875037 0.004853 BFGS: 106 14:59:55 -356.875048 0.003881 BFGS: 107 14:59:55 -356.875055 0.004317 BFGS: 108 14:59:55 -356.875067 0.005565 BFGS: 109 14:59:56 -356.875086 0.006468 BFGS: 110 14:59:56 -356.875109 0.005749 BFGS: 111 14:59:56 -356.875123 0.003621 BFGS: 112 14:59:56 -356.875127 0.001779 BFGS: 113 14:59:56 -356.875128 0.001790 BFGS: 114 14:59:56 -356.875128 0.001838 BFGS: 115 14:59:56 -356.875128 0.001850 BFGS: 116 14:59:57 -356.875129 0.001828 BFGS: 117 14:59:57 -356.875129 0.001720 BFGS: 118 14:59:57 -356.875130 0.001803 BFGS: 119 14:59:57 -356.875131 0.002163 BFGS: 120 14:59:57 -356.875133 0.001606 BFGS: 121 14:59:57 -356.875133 0.000569 BFGS: 122 14:59:57 -356.875133 0.000071 BFGS: 123 14:59:57 -356.875133 0.000010 BFGS: 124 14:59:57 -356.875133 0.000003 BFGS: 125 14:59:57 -356.875133 0.000001 BFGS: 126 14:59:57 -356.875133 0.000000 BFGS: 127 14:59:57 -356.875133 0.000000 BFGS: 128 14:59:58 -356.875133 0.000000 Minimization converged after 128 steps. Maximum force component: 4.133648190118703e-09 eV/Angstrom Maximum stress component: 9.19844900394947e-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([[7.984251358331492, -3.203447161149708e-18, -0.2010043806464313], [-5.232698594452344e-18, 13.102781787568743, 2.9411112238450744e-18], [-11.067367869075635, 5.7951617868663794e-18, 6.699196134160732]]) forces = [[-1.03135320e-09 7.99692184e-10 1.17539829e-09] [ 1.03135320e-09 7.99692184e-10 -1.17539829e-09] [ 1.03135320e-09 -7.99692184e-10 -1.17539829e-09] [-1.03135320e-09 -7.99692184e-10 1.17539829e-09] [-3.07862079e-09 1.19465926e-09 5.46978923e-10] [ 3.07862079e-09 1.19465926e-09 -5.46978923e-10] [ 3.07862079e-09 -1.19465926e-09 -5.46978923e-10] [-3.07862079e-09 -1.19465926e-09 5.46978923e-10] [-3.05597401e-09 -3.18293414e-10 7.45198107e-10] [ 3.05597401e-09 -3.18293414e-10 -7.45198107e-10] [ 3.05597401e-09 3.18293414e-10 -7.45198107e-10] [-3.05597401e-09 3.18293414e-10 7.45198107e-10] [ 2.54129373e-09 2.29775188e-09 -1.27581338e-09] [-2.54129373e-09 2.29775188e-09 1.27581338e-09] [-2.54129373e-09 -2.29775188e-09 1.27581338e-09] [ 2.54129373e-09 -2.29775188e-09 -1.27581338e-09] [-3.47792599e-09 9.13977853e-10 -2.43143594e-10] [ 3.47792599e-09 9.13977853e-10 2.43143594e-10] [ 3.47792599e-09 -9.13977853e-10 2.43143594e-10] [-3.47792599e-09 -9.13977853e-10 -2.43143594e-10] [-5.74957427e-10 3.43240156e-09 8.40176324e-10] [ 5.74957427e-10 3.43240156e-09 -8.40176324e-10] [ 5.74957427e-10 -3.43240156e-09 -8.40176324e-10] [-5.74957427e-10 -3.43240156e-09 8.40176324e-10] [ 4.13364819e-09 3.70779490e-10 -4.33449857e-10] [-4.13364819e-09 3.70779490e-10 4.33449857e-10] [-4.13364819e-09 -3.70779490e-10 4.33449857e-10] [ 4.13364819e-09 -3.70779490e-10 -4.33449857e-10] [-1.04149130e-09 1.65453847e-09 1.02026784e-09] [ 1.04149130e-09 1.65453847e-09 -1.02026784e-09] [ 1.04149130e-09 -1.65453847e-09 -1.02026784e-09] [-1.04149130e-09 -1.65453847e-09 1.02026784e-09] [ 1.11079199e-09 1.49581569e-10 -1.25575943e-09] [-1.11079199e-09 1.49581569e-10 1.25575943e-09] [-1.11079199e-09 -1.49581569e-10 1.25575943e-09] [ 1.11079199e-09 -1.49581569e-10 -1.25575943e-09] [-6.87775790e-10 -2.52062487e-09 4.33777982e-11] [ 6.87775790e-10 -2.52062487e-09 -4.33777982e-11] [ 6.87775790e-10 2.52062487e-09 -4.33777982e-11] [-6.87775790e-10 2.52062487e-09 4.33777982e-11] [ 4.12084710e-09 5.78378040e-10 -1.78250095e-09] [-4.12084710e-09 5.78378040e-10 1.78250095e-09] [-4.12084710e-09 -5.78378040e-10 1.78250095e-09] [ 4.12084710e-09 -5.78378040e-10 -1.78250095e-09] [ 2.08370847e-09 2.65744602e-09 9.50861059e-10] [-2.08370847e-09 2.65744602e-09 -9.50861059e-10] [-2.08370847e-09 -2.65744602e-09 -9.50861059e-10] [ 2.08370847e-09 -2.65744602e-09 9.50861059e-10]] stress = [ 5.04407596e-11 7.10301911e-11 9.19844900e-11 -6.61222999e-29 -1.94027096e-11 -2.37153171e-29] energy per atom = -7.434898608458507 =============================================== 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