element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 16:05:26 -36.295500 0.160063 BFGS: 1 16:05:26 -36.300598 0.154028 BFGS: 2 16:05:26 -36.334859 0.167382 BFGS: 3 16:05:27 -36.340043 0.159146 BFGS: 4 16:05:27 -36.374189 0.150676 BFGS: 5 16:05:27 -36.378562 0.163809 BFGS: 6 16:05:27 -36.412847 0.219280 BFGS: 7 16:05:28 -36.441381 0.231004 BFGS: 8 16:05:28 -36.469489 0.228024 BFGS: 9 16:05:28 -36.497389 0.220093 BFGS: 10 16:05:28 -36.525100 0.249402 BFGS: 11 16:05:28 -36.552098 0.277890 BFGS: 12 16:05:28 -36.577963 0.302316 BFGS: 13 16:05:28 -36.603278 0.322280 BFGS: 14 16:05:28 -36.627778 0.337291 BFGS: 15 16:05:28 -36.651624 0.347360 BFGS: 16 16:05:28 -36.674930 0.352300 BFGS: 17 16:05:28 -36.697891 0.352048 BFGS: 18 16:05:28 -36.720627 0.346396 BFGS: 19 16:05:28 -36.743231 0.335043 BFGS: 20 16:05:28 -36.765764 0.317433 BFGS: 21 16:05:28 -36.788003 0.292852 BFGS: 22 16:05:28 -36.809722 0.260219 BFGS: 23 16:05:28 -36.830306 0.218922 BFGS: 24 16:05:28 -36.848842 0.166357 BFGS: 25 16:05:29 -36.863615 0.107241 BFGS: 26 16:05:29 -36.870947 0.107955 BFGS: 27 16:05:29 -36.875740 0.090927 BFGS: 28 16:05:29 -36.883032 0.118803 BFGS: 29 16:05:29 -36.888428 0.127676 BFGS: 30 16:05:29 -36.897579 0.122582 BFGS: 31 16:05:29 -36.913524 0.194780 BFGS: 32 16:05:29 -36.927634 0.252089 BFGS: 33 16:05:29 -36.940926 0.286077 BFGS: 34 16:05:29 -36.955279 0.311682 BFGS: 35 16:05:29 -36.970216 0.331146 BFGS: 36 16:05:29 -36.986288 0.346573 BFGS: 37 16:05:29 -37.003253 0.358050 BFGS: 38 16:05:29 -37.021349 0.365529 BFGS: 39 16:05:29 -37.040497 0.368378 BFGS: 40 16:05:29 -37.060913 0.365788 BFGS: 41 16:05:29 -37.082580 0.356265 BFGS: 42 16:05:29 -37.105604 0.337169 BFGS: 43 16:05:29 -37.129900 0.304496 BFGS: 44 16:05:29 -37.156243 0.247706 BFGS: 45 16:05:29 -37.184825 0.192012 BFGS: 46 16:05:29 -37.200733 0.126936 BFGS: 47 16:05:29 -37.211153 0.087151 BFGS: 48 16:05:29 -37.215936 0.085952 BFGS: 49 16:05:29 -37.217957 0.087885 BFGS: 50 16:05:29 -37.219022 0.087800 BFGS: 51 16:05:29 -37.222067 0.086682 BFGS: 52 16:05:29 -37.226565 0.080034 BFGS: 53 16:05:29 -37.231980 0.071240 BFGS: 54 16:05:29 -37.234931 0.073935 BFGS: 55 16:05:29 -37.235781 0.073152 BFGS: 56 16:05:29 -37.236239 0.070861 BFGS: 57 16:05:29 -37.237013 0.067367 BFGS: 58 16:05:29 -37.238871 0.058839 BFGS: 59 16:05:29 -37.242135 0.060606 BFGS: 60 16:05:29 -37.245891 0.063000 BFGS: 61 16:05:29 -37.249792 0.059879 BFGS: 62 16:05:30 -37.252050 0.066165 BFGS: 63 16:05:30 -37.252581 0.067289 BFGS: 64 16:05:30 -37.252983 0.066598 BFGS: 65 16:05:30 -37.253472 0.063282 BFGS: 66 16:05:30 -37.254303 0.055360 BFGS: 67 16:05:30 -37.255405 0.047623 BFGS: 68 16:05:30 -37.256584 0.063412 BFGS: 69 16:05:30 -37.257666 0.065115 BFGS: 70 16:05:30 -37.258811 0.053309 BFGS: 71 16:05:30 -37.260042 0.028211 BFGS: 72 16:05:30 -37.260779 0.011967 BFGS: 73 16:05:30 -37.260962 0.010617 BFGS: 74 16:05:30 -37.260980 0.011575 BFGS: 75 16:05:30 -37.260985 0.011684 BFGS: 76 16:05:30 -37.261000 0.011683 BFGS: 77 16:05:30 -37.261033 0.011467 BFGS: 78 16:05:30 -37.261112 0.010469 BFGS: 79 16:05:30 -37.261262 0.014534 BFGS: 80 16:05:30 -37.261457 0.013838 BFGS: 81 16:05:30 -37.261577 0.007078 BFGS: 82 16:05:30 -37.261607 0.001421 BFGS: 83 16:05:30 -37.261610 0.000116 BFGS: 84 16:05:30 -37.261610 0.000056 BFGS: 85 16:05:30 -37.261610 0.000024 BFGS: 86 16:05:31 -37.261610 0.000010 BFGS: 87 16:05:31 -37.261610 0.000001 BFGS: 88 16:05:31 -37.261610 0.000000 BFGS: 89 16:05:31 -37.261610 0.000000 BFGS: 90 16:05:31 -37.261610 0.000000 Minimization converged after 90 steps. Maximum force component: 4.691170449672091e-09 eV/Angstrom Maximum stress component: 1.696259641226503e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.00971616e-01 0.00000000e+00 0.00000000e+00] [2.99028384e-01 2.99162853e-35 5.00000000e-01] [2.00971616e-01 5.00000000e-01 0.00000000e+00] [7.99028384e-01 5.00000000e-01 5.00000000e-01] [8.49443783e-17 6.42905112e-01 2.50000000e-01] [8.49443783e-17 3.57094888e-01 7.50000000e-01] [5.00000000e-01 1.42905112e-01 2.50000000e-01] [5.00000000e-01 8.57094888e-01 7.50000000e-01] [6.56243117e-01 2.17523089e-01 5.48225714e-01] [3.43756883e-01 7.82476911e-01 4.82257145e-02] [3.43756883e-01 2.17523089e-01 9.51774286e-01] [6.56243117e-01 7.82476911e-01 4.51774286e-01] [1.56243117e-01 7.17523089e-01 5.48225714e-01] [8.43756883e-01 2.82476911e-01 4.82257145e-02] [8.43756883e-01 7.17523089e-01 9.51774286e-01] [1.56243117e-01 2.82476911e-01 4.51774286e-01] [4.02155426e-01 1.62597591e-01 4.37256210e-01] [5.97844574e-01 8.37402409e-01 9.37256210e-01] [5.97844574e-01 1.62597591e-01 6.27437903e-02] [4.02155426e-01 8.37402409e-01 5.62743790e-01] [9.02155426e-01 6.62597591e-01 4.37256210e-01] [9.78445737e-02 3.37402409e-01 9.37256210e-01] [9.78445737e-02 6.62597591e-01 6.27437903e-02] [9.02155426e-01 3.37402409e-01 5.62743790e-01]] cellpar = Cell([4.846457971791769, 8.772623439901976, 8.110960232783627]) forces = [[-4.04925493e-09 0.00000000e+00 0.00000000e+00] [ 4.04925493e-09 0.00000000e+00 0.00000000e+00] [-4.04925493e-09 0.00000000e+00 0.00000000e+00] [ 4.04925493e-09 5.40654662e-32 1.49962955e-31] [ 0.00000000e+00 -2.83788265e-09 0.00000000e+00] [ 0.00000000e+00 2.83788265e-09 0.00000000e+00] [ 0.00000000e+00 -2.83788265e-09 0.00000000e+00] [ 0.00000000e+00 2.83788265e-09 0.00000000e+00] [ 6.16003292e-10 1.59087911e-09 -3.14489024e-09] [-6.16003292e-10 -1.59087911e-09 -3.14489024e-09] [-6.16003292e-10 1.59087911e-09 3.14489024e-09] [ 6.16003292e-10 -1.59087911e-09 3.14489024e-09] [ 6.16003292e-10 1.59087911e-09 -3.14489024e-09] [-6.16003292e-10 -1.59087911e-09 -3.14489024e-09] [-6.16003292e-10 1.59087911e-09 3.14489024e-09] [ 6.16003292e-10 -1.59087911e-09 3.14489024e-09] [-2.35529689e-09 3.28513390e-09 4.69117045e-09] [ 2.35529689e-09 -3.28513390e-09 4.69117045e-09] [ 2.35529689e-09 3.28513390e-09 -4.69117045e-09] [-2.35529689e-09 -3.28513390e-09 -4.69117045e-09] [-2.35529689e-09 3.28513390e-09 4.69117045e-09] [ 2.35529689e-09 -3.28513390e-09 4.69117045e-09] [ 2.35529689e-09 3.28513390e-09 -4.69117045e-09] [-2.35529689e-09 -3.28513390e-09 -4.69117045e-09]] stress = [ 1.69625964e-10 9.35229483e-12 -2.61138243e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5525670868929107 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 16:05:38 -36.690087 0.713740 BFGS: 1 16:05:38 -36.749356 0.629753 BFGS: 2 16:05:38 -36.930371 0.209392 BFGS: 3 16:05:38 -36.953569 0.094517 BFGS: 4 16:05:38 -36.954918 0.086257 BFGS: 5 16:05:38 -36.960598 0.085345 BFGS: 6 16:05:38 -36.961711 0.085333 BFGS: 7 16:05:38 -36.971470 0.125377 BFGS: 8 16:05:39 -36.980620 0.137184 BFGS: 9 16:05:39 -36.990253 0.120390 BFGS: 10 16:05:39 -36.994587 0.123323 BFGS: 11 16:05:40 -36.996454 0.119778 BFGS: 12 16:05:40 -36.998411 0.116764 BFGS: 13 16:05:41 -37.001528 0.114645 BFGS: 14 16:05:41 -37.004575 0.115952 BFGS: 15 16:05:42 -37.007448 0.119941 BFGS: 16 16:05:42 -37.010053 0.124159 BFGS: 17 16:05:42 -37.013108 0.127347 BFGS: 18 16:05:43 -37.016384 0.127075 BFGS: 19 16:05:43 -37.019979 0.128295 BFGS: 20 16:05:44 -37.024716 0.151486 BFGS: 21 16:05:44 -37.029807 0.154970 BFGS: 22 16:05:44 -37.035057 0.145453 BFGS: 23 16:05:44 -37.040168 0.127678 BFGS: 24 16:05:44 -37.044870 0.104673 BFGS: 25 16:05:44 -37.048955 0.085250 BFGS: 26 16:05:44 -37.052281 0.084678 BFGS: 27 16:05:45 -37.054746 0.092255 BFGS: 28 16:05:45 -37.056398 0.098226 BFGS: 29 16:05:45 -37.057079 0.098233 BFGS: 30 16:05:45 -37.058055 0.095114 BFGS: 31 16:05:45 -37.059046 0.089067 BFGS: 32 16:05:45 -37.060154 0.081319 BFGS: 33 16:05:46 -37.061581 0.074263 BFGS: 34 16:05:46 -37.063938 0.081170 BFGS: 35 16:05:46 -37.067559 0.076569 BFGS: 36 16:05:46 -37.070599 0.078381 BFGS: 37 16:05:46 -37.073403 0.067416 BFGS: 38 16:05:46 -37.075437 0.053565 BFGS: 39 16:05:46 -37.076011 0.048760 BFGS: 40 16:05:47 -37.076960 0.038728 BFGS: 41 16:05:47 -37.077980 0.044733 BFGS: 42 16:05:47 -37.079481 0.050629 BFGS: 43 16:05:47 -37.080727 0.055560 BFGS: 44 16:05:47 -37.081578 0.057290 BFGS: 45 16:05:47 -37.082239 0.053218 BFGS: 46 16:05:47 -37.083088 0.048348 BFGS: 47 16:05:47 -37.084226 0.047043 BFGS: 48 16:05:48 -37.085625 0.051880 BFGS: 49 16:05:48 -37.087279 0.054714 BFGS: 50 16:05:48 -37.089127 0.055345 BFGS: 51 16:05:49 -37.091122 0.053734 BFGS: 52 16:05:49 -37.093176 0.049941 BFGS: 53 16:05:49 -37.095178 0.043235 BFGS: 54 16:05:50 -37.097212 0.031044 BFGS: 55 16:05:50 -37.098454 0.018923 BFGS: 56 16:05:50 -37.098566 0.018954 BFGS: 57 16:05:50 -37.098623 0.018365 BFGS: 58 16:05:50 -37.098642 0.017411 BFGS: 59 16:05:51 -37.098656 0.016886 BFGS: 60 16:05:51 -37.098689 0.015800 BFGS: 61 16:05:51 -37.098775 0.013889 BFGS: 62 16:05:51 -37.098975 0.011877 BFGS: 63 16:05:52 -37.099370 0.013856 BFGS: 64 16:05:52 -37.099914 0.012102 BFGS: 65 16:05:52 -37.100295 0.006181 BFGS: 66 16:05:52 -37.100407 0.001560 BFGS: 67 16:05:53 -37.100415 0.000265 BFGS: 68 16:05:53 -37.100416 0.000020 BFGS: 69 16:05:53 -37.100416 0.000005 BFGS: 70 16:05:53 -37.100416 0.000002 BFGS: 71 16:05:53 -37.100416 0.000000 BFGS: 72 16:05:54 -37.100416 0.000000 BFGS: 73 16:05:54 -37.100416 0.000000 Minimization converged after 73 steps. Maximum force component: 6.547772352528263e-09 eV/Angstrom Maximum stress component: 1.1137128717790936e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.63655995e-01 0.00000000e+00 0.00000000e+00] [7.36344005e-01 0.00000000e+00 5.00000000e-01] [7.63655995e-01 5.00000000e-01 0.00000000e+00] [2.36344005e-01 5.00000000e-01 5.00000000e-01] [4.58465756e-37 8.78512911e-01 2.50000000e-01] [0.00000000e+00 1.21487089e-01 7.50000000e-01] [5.00000000e-01 3.78512911e-01 2.50000000e-01] [5.00000000e-01 6.21487089e-01 7.50000000e-01] [6.93495179e-01 2.15419510e-01 8.94582682e-01] [3.06504821e-01 7.84580490e-01 3.94582682e-01] [3.06504821e-01 2.15419510e-01 6.05417318e-01] [6.93495179e-01 7.84580490e-01 1.05417318e-01] [1.93495179e-01 7.15419510e-01 8.94582682e-01] [8.06504821e-01 2.84580490e-01 3.94582682e-01] [8.06504821e-01 7.15419510e-01 6.05417318e-01] [1.93495179e-01 2.84580490e-01 1.05417318e-01] [8.07294688e-01 1.57181195e-01 6.36076230e-01] [1.92705312e-01 8.42818805e-01 1.36076230e-01] [1.92705312e-01 1.57181195e-01 8.63923770e-01] [8.07294688e-01 8.42818805e-01 3.63923770e-01] [3.07294688e-01 6.57181195e-01 6.36076230e-01] [6.92705312e-01 3.42818805e-01 1.36076230e-01] [6.92705312e-01 6.57181195e-01 8.63923770e-01] [3.07294688e-01 3.42818805e-01 3.63923770e-01]] cellpar = Cell([7.68200480201465, 8.642416380976035, 4.76308213487499]) forces = [[ 5.32895682e-09 0.00000000e+00 0.00000000e+00] [-5.32895682e-09 0.00000000e+00 0.00000000e+00] [ 5.32895682e-09 0.00000000e+00 0.00000000e+00] [-5.32895682e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -2.29697567e-09 0.00000000e+00] [ 0.00000000e+00 2.29697567e-09 0.00000000e+00] [ 0.00000000e+00 -2.29697567e-09 0.00000000e+00] [ 0.00000000e+00 2.29697567e-09 0.00000000e+00] [ 2.11302262e-09 -1.05868986e-09 -7.86012964e-10] [-2.11302262e-09 1.05868986e-09 -7.86012964e-10] [-2.11302262e-09 -1.05868986e-09 7.86012964e-10] [ 2.11302262e-09 1.05868986e-09 7.86012964e-10] [ 2.11302262e-09 -1.05868986e-09 -7.86012964e-10] [-2.11302262e-09 1.05868986e-09 -7.86012964e-10] [-2.11302262e-09 -1.05868986e-09 7.86012964e-10] [ 2.11302262e-09 1.05868986e-09 7.86012964e-10] [ 6.21551829e-09 6.54777235e-09 3.06203717e-09] [-6.21551829e-09 -6.54777235e-09 3.06203717e-09] [-6.21551829e-09 6.54777235e-09 -3.06203717e-09] [ 6.21551829e-09 -6.54777235e-09 -3.06203717e-09] [ 6.21551829e-09 6.54777235e-09 3.06203717e-09] [-6.21551829e-09 -6.54777235e-09 3.06203717e-09] [-6.21551829e-09 6.54777235e-09 -3.06203717e-09] [ 6.21551829e-09 -6.54777235e-09 -3.06203717e-09]] stress = [ 3.78652495e-11 -1.10397299e-10 1.11371287e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.545850654955557 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 16:06:02 -36.730709 0.164447 BFGS: 1 16:06:03 -36.734206 0.162242 BFGS: 2 16:06:03 -36.748569 0.136874 BFGS: 3 16:06:03 -36.750197 0.135886 BFGS: 4 16:06:03 -36.764766 0.116360 BFGS: 5 16:06:04 -36.769251 0.125820 BFGS: 6 16:06:04 -36.777097 0.150576 BFGS: 7 16:06:04 -36.785950 0.150363 BFGS: 8 16:06:04 -36.795609 0.132080 BFGS: 9 16:06:05 -36.803488 0.096920 BFGS: 10 16:06:05 -36.807938 0.121331 BFGS: 11 16:06:06 -36.813838 0.132670 BFGS: 12 16:06:06 -36.820863 0.108363 BFGS: 13 16:06:06 -36.827276 0.092149 BFGS: 14 16:06:07 -36.830674 0.096845 BFGS: 15 16:06:07 -36.832956 0.092070 BFGS: 16 16:06:07 -36.837184 0.086969 BFGS: 17 16:06:07 -36.845122 0.115525 BFGS: 18 16:06:08 -36.854626 0.129412 BFGS: 19 16:06:08 -36.865248 0.135004 BFGS: 20 16:06:08 -36.876148 0.135763 BFGS: 21 16:06:09 -36.887486 0.133529 BFGS: 22 16:06:09 -36.898966 0.129389 BFGS: 23 16:06:09 -36.910455 0.129838 BFGS: 24 16:06:09 -36.921821 0.137137 BFGS: 25 16:06:10 -36.932943 0.144611 BFGS: 26 16:06:10 -36.943820 0.152318 BFGS: 27 16:06:10 -36.954112 0.159948 BFGS: 28 16:06:10 -36.964180 0.167847 BFGS: 29 16:06:10 -36.974485 0.176213 BFGS: 30 16:06:11 -36.984902 0.184675 BFGS: 31 16:06:11 -36.995858 0.191774 BFGS: 32 16:06:11 -37.007742 0.189719 BFGS: 33 16:06:11 -37.031977 0.182467 BFGS: 34 16:06:12 -37.056956 0.176761 BFGS: 35 16:06:12 -37.082464 0.170162 BFGS: 36 16:06:13 -37.108141 0.159661 BFGS: 37 16:06:13 -37.132189 0.138117 BFGS: 38 16:06:13 -37.142487 0.123156 BFGS: 39 16:06:13 -37.149791 0.128594 BFGS: 40 16:06:14 -37.157192 0.121746 BFGS: 41 16:06:14 -37.165848 0.109318 BFGS: 42 16:06:14 -37.176660 0.120740 BFGS: 43 16:06:15 -37.184242 0.119244 BFGS: 44 16:06:15 -37.190111 0.121109 BFGS: 45 16:06:15 -37.196876 0.110489 BFGS: 46 16:06:15 -37.208468 0.109737 BFGS: 47 16:06:16 -37.224316 0.113913 BFGS: 48 16:06:16 -37.236576 0.104738 BFGS: 49 16:06:16 -37.240941 0.072752 BFGS: 50 16:06:17 -37.242195 0.071252 BFGS: 51 16:06:17 -37.242776 0.071171 BFGS: 52 16:06:17 -37.243634 0.067907 BFGS: 53 16:06:18 -37.244118 0.062732 BFGS: 54 16:06:18 -37.244404 0.059209 BFGS: 55 16:06:18 -37.244706 0.056306 BFGS: 56 16:06:18 -37.245392 0.051764 BFGS: 57 16:06:19 -37.246849 0.050579 BFGS: 58 16:06:19 -37.248697 0.051270 BFGS: 59 16:06:19 -37.250975 0.049944 BFGS: 60 16:06:19 -37.253654 0.046055 BFGS: 61 16:06:20 -37.256485 0.039405 BFGS: 62 16:06:20 -37.259069 0.029295 BFGS: 63 16:06:20 -37.260388 0.017714 BFGS: 64 16:06:20 -37.260573 0.014012 BFGS: 65 16:06:21 -37.260608 0.013784 BFGS: 66 16:06:21 -37.260624 0.013057 BFGS: 67 16:06:21 -37.260631 0.012679 BFGS: 68 16:06:21 -37.260665 0.011415 BFGS: 69 16:06:22 -37.260730 0.010440 BFGS: 70 16:06:22 -37.260886 0.008814 BFGS: 71 16:06:22 -37.261150 0.005594 BFGS: 72 16:06:22 -37.261438 0.004937 BFGS: 73 16:06:22 -37.261581 0.002471 BFGS: 74 16:06:22 -37.261609 0.000649 BFGS: 75 16:06:22 -37.261610 0.000117 BFGS: 76 16:06:22 -37.261610 0.000039 BFGS: 77 16:06:22 -37.261610 0.000011 BFGS: 78 16:06:22 -37.261610 0.000001 BFGS: 79 16:06:22 -37.261610 0.000000 BFGS: 80 16:06:22 -37.261610 0.000000 BFGS: 81 16:06:22 -37.261610 0.000000 Minimization converged after 81 steps. Maximum force component: 7.995765074347851e-09 eV/Angstrom Maximum stress component: 1.444081152685658e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.00971615e-01 5.71760452e-35 0.00000000e+00] [2.99028385e-01 0.00000000e+00 5.00000000e-01] [2.00971615e-01 5.00000000e-01 0.00000000e+00] [7.99028385e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.42905112e-01 2.50000000e-01] [0.00000000e+00 3.57094888e-01 7.50000000e-01] [5.00000000e-01 1.42905112e-01 2.50000000e-01] [5.00000000e-01 8.57094888e-01 7.50000000e-01] [6.56243117e-01 2.17523089e-01 5.48225714e-01] [3.43756883e-01 7.82476911e-01 4.82257143e-02] [3.43756883e-01 2.17523089e-01 9.51774286e-01] [6.56243117e-01 7.82476911e-01 4.51774286e-01] [1.56243117e-01 7.17523089e-01 5.48225714e-01] [8.43756883e-01 2.82476911e-01 4.82257143e-02] [8.43756883e-01 7.17523089e-01 9.51774286e-01] [1.56243117e-01 2.82476911e-01 4.51774286e-01] [4.02155426e-01 1.62597591e-01 4.37256210e-01] [5.97844574e-01 8.37402409e-01 9.37256210e-01] [5.97844574e-01 1.62597591e-01 6.27437903e-02] [4.02155426e-01 8.37402409e-01 5.62743790e-01] [9.02155426e-01 6.62597591e-01 4.37256210e-01] [9.78445735e-02 3.37402409e-01 9.37256210e-01] [9.78445735e-02 6.62597591e-01 6.27437903e-02] [9.02155426e-01 3.37402409e-01 5.62743790e-01]] cellpar = Cell([4.846457972705515, 8.772623437731411, 8.110960237133822]) forces = [[-2.07882285e-09 0.00000000e+00 9.99753037e-32] [ 2.07882285e-09 0.00000000e+00 0.00000000e+00] [-2.07882285e-09 0.00000000e+00 0.00000000e+00] [ 2.07882285e-09 0.00000000e+00 0.00000000e+00] [-5.97372066e-32 -1.67402310e-09 5.74857996e-31] [ 0.00000000e+00 1.67402310e-09 0.00000000e+00] [ 0.00000000e+00 -1.67402310e-09 1.99950607e-31] [ 0.00000000e+00 1.67402310e-09 0.00000000e+00] [-7.21138315e-09 -5.41281200e-09 -1.87777205e-09] [ 7.21138315e-09 5.41281200e-09 -1.87777205e-09] [ 7.21138315e-09 -5.41281200e-09 1.87777205e-09] [-7.21138315e-09 5.41281200e-09 1.87777205e-09] [-7.21138315e-09 -5.41281200e-09 -1.87777205e-09] [ 7.21138315e-09 5.41281200e-09 -1.87777205e-09] [ 7.21138315e-09 -5.41281200e-09 1.87777205e-09] [-7.21138315e-09 5.41281200e-09 1.87777205e-09] [ 7.99576507e-09 5.28588587e-10 6.00305038e-09] [-7.99576507e-09 -5.28588587e-10 6.00305038e-09] [-7.99576507e-09 5.28588587e-10 -6.00305038e-09] [ 7.99576507e-09 -5.28588587e-10 -6.00305038e-09] [ 7.99576507e-09 5.28588587e-10 6.00305038e-09] [-7.99576507e-09 -5.28588587e-10 6.00305038e-09] [-7.99576507e-09 5.28588587e-10 -6.00305038e-09] [ 7.99576507e-09 -5.28588587e-10 -6.00305038e-09]] stress = [ 1.44408115e-10 -1.19645164e-10 1.02121375e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5525670868929151 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1