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 16:42:46 -36.295500 0.1601 BFGS: 1 16:42:46 -36.300598 0.1540 BFGS: 2 16:42:46 -36.334859 0.1674 BFGS: 3 16:42:46 -36.340043 0.1591 BFGS: 4 16:42:46 -36.374189 0.1507 BFGS: 5 16:42:46 -36.378562 0.1638 BFGS: 6 16:42:46 -36.412847 0.2193 BFGS: 7 16:42:46 -36.441381 0.2310 BFGS: 8 16:42:46 -36.469489 0.2280 BFGS: 9 16:42:47 -36.497389 0.2201 BFGS: 10 16:42:47 -36.525100 0.2494 BFGS: 11 16:42:47 -36.552098 0.2779 BFGS: 12 16:42:47 -36.577963 0.3023 BFGS: 13 16:42:47 -36.603278 0.3223 BFGS: 14 16:42:47 -36.627778 0.3373 BFGS: 15 16:42:47 -36.651624 0.3474 BFGS: 16 16:42:47 -36.674930 0.3523 BFGS: 17 16:42:47 -36.697891 0.3520 BFGS: 18 16:42:47 -36.720627 0.3464 BFGS: 19 16:42:47 -36.743231 0.3350 BFGS: 20 16:42:47 -36.765764 0.3174 BFGS: 21 16:42:47 -36.788003 0.2929 BFGS: 22 16:42:48 -36.809722 0.2602 BFGS: 23 16:42:48 -36.830306 0.2189 BFGS: 24 16:42:48 -36.848842 0.1664 BFGS: 25 16:42:48 -36.863615 0.1072 BFGS: 26 16:42:48 -36.870947 0.1080 BFGS: 27 16:42:48 -36.875740 0.0909 BFGS: 28 16:42:48 -36.883032 0.1188 BFGS: 29 16:42:48 -36.888428 0.1277 BFGS: 30 16:42:48 -36.897579 0.1226 BFGS: 31 16:42:48 -36.913524 0.1948 BFGS: 32 16:42:49 -36.927634 0.2521 BFGS: 33 16:42:49 -36.940926 0.2861 BFGS: 34 16:42:49 -36.955279 0.3117 BFGS: 35 16:42:50 -36.970216 0.3311 BFGS: 36 16:42:50 -36.986288 0.3466 BFGS: 37 16:42:50 -37.003253 0.3580 BFGS: 38 16:42:51 -37.021349 0.3655 BFGS: 39 16:42:51 -37.040497 0.3684 BFGS: 40 16:42:52 -37.060913 0.3658 BFGS: 41 16:42:52 -37.082580 0.3563 BFGS: 42 16:42:53 -37.105604 0.3372 BFGS: 43 16:42:55 -37.129900 0.3045 BFGS: 44 16:42:55 -37.156243 0.2477 BFGS: 45 16:42:55 -37.184825 0.1920 BFGS: 46 16:42:56 -37.200733 0.1269 BFGS: 47 16:42:57 -37.211153 0.0872 BFGS: 48 16:42:57 -37.215936 0.0860 BFGS: 49 16:42:58 -37.217957 0.0879 BFGS: 50 16:42:58 -37.219022 0.0878 BFGS: 51 16:42:58 -37.222067 0.0867 BFGS: 52 16:42:59 -37.226565 0.0800 BFGS: 53 16:43:00 -37.231980 0.0712 BFGS: 54 16:43:00 -37.234931 0.0739 BFGS: 55 16:43:01 -37.235781 0.0732 BFGS: 56 16:43:02 -37.236239 0.0709 BFGS: 57 16:43:02 -37.237013 0.0674 BFGS: 58 16:43:03 -37.238871 0.0588 BFGS: 59 16:43:03 -37.242135 0.0606 BFGS: 60 16:43:04 -37.245891 0.0630 BFGS: 61 16:43:05 -37.249792 0.0599 BFGS: 62 16:43:06 -37.252050 0.0662 BFGS: 63 16:43:07 -37.252581 0.0673 BFGS: 64 16:43:07 -37.252983 0.0666 BFGS: 65 16:43:08 -37.253472 0.0633 BFGS: 66 16:43:09 -37.254303 0.0554 BFGS: 67 16:43:09 -37.255405 0.0476 BFGS: 68 16:43:10 -37.256584 0.0634 BFGS: 69 16:43:11 -37.257666 0.0651 BFGS: 70 16:43:11 -37.258811 0.0533 BFGS: 71 16:43:12 -37.260042 0.0282 BFGS: 72 16:43:12 -37.260779 0.0120 BFGS: 73 16:43:12 -37.260962 0.0106 BFGS: 74 16:43:13 -37.260980 0.0116 BFGS: 75 16:43:13 -37.260985 0.0117 BFGS: 76 16:43:13 -37.261000 0.0117 BFGS: 77 16:43:13 -37.261033 0.0115 BFGS: 78 16:43:13 -37.261112 0.0105 BFGS: 79 16:43:14 -37.261262 0.0145 BFGS: 80 16:43:14 -37.261457 0.0138 BFGS: 81 16:43:14 -37.261577 0.0071 BFGS: 82 16:43:14 -37.261607 0.0014 BFGS: 83 16:43:15 -37.261610 0.0001 BFGS: 84 16:43:15 -37.261610 0.0001 BFGS: 85 16:43:15 -37.261610 0.0000 BFGS: 86 16:43:16 -37.261610 0.0000 BFGS: 87 16:43:16 -37.261610 0.0000 BFGS: 88 16:43:17 -37.261610 0.0000 BFGS: 89 16:43:17 -37.261610 0.0000 BFGS: 90 16:43:18 -37.261610 0.0000 Minimization converged after 90 steps. Maximum force component: 4.691179942065398e-09 eV/Angstrom Maximum stress component: 1.6962621497446887e-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 6.24422599e-35 5.00000000e-01] [2.00971616e-01 5.00000000e-01 0.00000000e+00] [7.99028384e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.42905112e-01 2.50000000e-01] [1.00000000e+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 4.82257145e-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([4.846457971791771, 8.772623439901976, 8.110960232783626]) forces = [[-4.04925800e-09 0.00000000e+00 0.00000000e+00] [ 4.04925800e-09 0.00000000e+00 0.00000000e+00] [-4.04925800e-09 0.00000000e+00 0.00000000e+00] [ 4.04925800e-09 0.00000000e+00 0.00000000e+00] [ 2.98686033e-32 -2.83788232e-09 0.00000000e+00] [ 0.00000000e+00 2.83788232e-09 0.00000000e+00] [ 0.00000000e+00 -2.83788232e-09 0.00000000e+00] [ 5.97372066e-32 2.83788232e-09 0.00000000e+00] [ 6.16011612e-10 1.59088403e-09 -3.14488700e-09] [-6.16011612e-10 -1.59088403e-09 -3.14488700e-09] [-6.16011612e-10 1.59088403e-09 3.14488700e-09] [ 6.16011612e-10 -1.59088403e-09 3.14488700e-09] [ 6.16011612e-10 1.59088403e-09 -3.14488700e-09] [-6.16011612e-10 -1.59088403e-09 -3.14488700e-09] [-6.16011612e-10 1.59088403e-09 3.14488700e-09] [ 6.16011612e-10 -1.59088403e-09 3.14488700e-09] [-2.35530729e-09 3.28514005e-09 4.69117994e-09] [ 2.35530729e-09 -3.28514005e-09 4.69117994e-09] [ 2.35530729e-09 3.28514005e-09 -4.69117994e-09] [-2.35530729e-09 -3.28514005e-09 -4.69117994e-09] [-2.35530729e-09 3.28514005e-09 4.69117994e-09] [ 2.35530729e-09 -3.28514005e-09 4.69117994e-09] [ 2.35530729e-09 3.28514005e-09 -4.69117994e-09] [-2.35530729e-09 -3.28514005e-09 -4.69117994e-09]] stress = [ 1.69626215e-10 9.35239061e-12 -2.61139821e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5525670868929102 =============================================== ==== 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 16:43:33 -36.690087 0.7137 BFGS: 1 16:43:33 -36.749356 0.6298 BFGS: 2 16:43:34 -36.930371 0.2094 BFGS: 3 16:43:34 -36.953569 0.0945 BFGS: 4 16:43:34 -36.954918 0.0863 BFGS: 5 16:43:35 -36.960598 0.0853 BFGS: 6 16:43:35 -36.961711 0.0853 BFGS: 7 16:43:35 -36.971470 0.1254 BFGS: 8 16:43:35 -36.980620 0.1372 BFGS: 9 16:43:35 -36.990253 0.1204 BFGS: 10 16:43:35 -36.994587 0.1233 BFGS: 11 16:43:36 -36.996454 0.1198 BFGS: 12 16:43:37 -36.998411 0.1168 BFGS: 13 16:43:37 -37.001528 0.1146 BFGS: 14 16:43:37 -37.004575 0.1160 BFGS: 15 16:43:38 -37.007448 0.1199 BFGS: 16 16:43:38 -37.010053 0.1242 BFGS: 17 16:43:38 -37.013108 0.1273 BFGS: 18 16:43:38 -37.016384 0.1271 BFGS: 19 16:43:38 -37.019979 0.1283 BFGS: 20 16:43:38 -37.024716 0.1515 BFGS: 21 16:43:38 -37.029807 0.1550 BFGS: 22 16:43:38 -37.035057 0.1455 BFGS: 23 16:43:38 -37.040168 0.1277 BFGS: 24 16:43:38 -37.044870 0.1047 BFGS: 25 16:43:39 -37.048955 0.0852 BFGS: 26 16:43:39 -37.052281 0.0847 BFGS: 27 16:43:39 -37.054746 0.0923 BFGS: 28 16:43:39 -37.056398 0.0982 BFGS: 29 16:43:40 -37.057079 0.0982 BFGS: 30 16:43:40 -37.058055 0.0951 BFGS: 31 16:43:41 -37.059046 0.0891 BFGS: 32 16:43:41 -37.060154 0.0813 BFGS: 33 16:43:41 -37.061581 0.0743 BFGS: 34 16:43:41 -37.063938 0.0812 BFGS: 35 16:43:41 -37.067559 0.0766 BFGS: 36 16:43:41 -37.070599 0.0784 BFGS: 37 16:43:42 -37.073403 0.0674 BFGS: 38 16:43:42 -37.075437 0.0536 BFGS: 39 16:43:42 -37.076011 0.0488 BFGS: 40 16:43:42 -37.076960 0.0387 BFGS: 41 16:43:42 -37.077980 0.0447 BFGS: 42 16:43:43 -37.079481 0.0506 BFGS: 43 16:43:43 -37.080727 0.0556 BFGS: 44 16:43:43 -37.081578 0.0573 BFGS: 45 16:43:43 -37.082239 0.0532 BFGS: 46 16:43:44 -37.083088 0.0483 BFGS: 47 16:43:44 -37.084226 0.0470 BFGS: 48 16:43:44 -37.085625 0.0519 BFGS: 49 16:43:44 -37.087279 0.0547 BFGS: 50 16:43:44 -37.089127 0.0553 BFGS: 51 16:43:45 -37.091122 0.0537 BFGS: 52 16:43:45 -37.093176 0.0499 BFGS: 53 16:43:45 -37.095178 0.0432 BFGS: 54 16:43:45 -37.097212 0.0310 BFGS: 55 16:43:45 -37.098454 0.0189 BFGS: 56 16:43:46 -37.098566 0.0190 BFGS: 57 16:43:46 -37.098623 0.0184 BFGS: 58 16:43:46 -37.098642 0.0174 BFGS: 59 16:43:46 -37.098656 0.0169 BFGS: 60 16:43:46 -37.098689 0.0158 BFGS: 61 16:43:46 -37.098775 0.0139 BFGS: 62 16:43:47 -37.098975 0.0119 BFGS: 63 16:43:47 -37.099370 0.0139 BFGS: 64 16:43:47 -37.099914 0.0121 BFGS: 65 16:43:47 -37.100295 0.0062 BFGS: 66 16:43:47 -37.100407 0.0016 BFGS: 67 16:43:47 -37.100415 0.0003 BFGS: 68 16:43:47 -37.100416 0.0000 BFGS: 69 16:43:48 -37.100416 0.0000 BFGS: 70 16:43:48 -37.100416 0.0000 BFGS: 71 16:43:48 -37.100416 0.0000 BFGS: 72 16:43:48 -37.100416 0.0000 BFGS: 73 16:43:48 -37.100416 0.0000 Minimization converged after 73 steps. Maximum force component: 6.5477788850631935e-09 eV/Angstrom Maximum stress component: 1.1137125691327895e-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 6.15959040e-36 5.00000000e-01] [7.63655995e-01 5.00000000e-01 0.00000000e+00] [2.36344005e-01 5.00000000e-01 5.00000000e-01] [2.35691209e-36 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([7.682004802014649, 8.642416380976034, 4.76308213487499]) forces = [[ 5.32895977e-09 0.00000000e+00 0.00000000e+00] [-5.32895977e-09 1.99736262e-32 0.00000000e+00] [ 5.32895977e-09 0.00000000e+00 0.00000000e+00] [-5.32895977e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -2.29697700e-09 0.00000000e+00] [ 0.00000000e+00 2.29697700e-09 0.00000000e+00] [ 0.00000000e+00 -2.29697700e-09 0.00000000e+00] [ 0.00000000e+00 2.29697700e-09 0.00000000e+00] [ 2.11301932e-09 -1.05868270e-09 -7.86007103e-10] [-2.11301932e-09 1.05868270e-09 -7.86007103e-10] [-2.11301932e-09 -1.05868270e-09 7.86007103e-10] [ 2.11301932e-09 1.05868270e-09 7.86007103e-10] [ 2.11301932e-09 -1.05868270e-09 -7.86007103e-10] [-2.11301932e-09 1.05868270e-09 -7.86007103e-10] [-2.11301932e-09 -1.05868270e-09 7.86007103e-10] [ 2.11301932e-09 1.05868270e-09 7.86007103e-10] [ 6.21552624e-09 6.54777889e-09 3.06203734e-09] [-6.21552624e-09 -6.54777889e-09 3.06203734e-09] [-6.21552624e-09 6.54777889e-09 -3.06203734e-09] [ 6.21552624e-09 -6.54777889e-09 -3.06203734e-09] [ 6.21552624e-09 6.54777889e-09 3.06203734e-09] [-6.21552624e-09 -6.54777889e-09 3.06203734e-09] [-6.21552624e-09 6.54777889e-09 -3.06203734e-09] [ 6.21552624e-09 -6.54777889e-09 -3.06203734e-09]] stress = [ 3.78652599e-11 -1.10397303e-10 1.11371257e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5458506549555573 =============================================== ==== 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 16:43:58 -36.730709 0.1644 BFGS: 1 16:43:58 -36.734206 0.1622 BFGS: 2 16:43:58 -36.748569 0.1369 BFGS: 3 16:43:58 -36.750197 0.1359 BFGS: 4 16:43:58 -36.764766 0.1164 BFGS: 5 16:43:58 -36.769251 0.1258 BFGS: 6 16:43:59 -36.777097 0.1506 BFGS: 7 16:43:59 -36.785950 0.1504 BFGS: 8 16:43:59 -36.795609 0.1321 BFGS: 9 16:43:59 -36.803488 0.0969 BFGS: 10 16:43:59 -36.807938 0.1213 BFGS: 11 16:43:59 -36.813838 0.1327 BFGS: 12 16:43:59 -36.820863 0.1084 BFGS: 13 16:43:59 -36.827276 0.0921 BFGS: 14 16:43:59 -36.830674 0.0968 BFGS: 15 16:44:00 -36.832956 0.0921 BFGS: 16 16:44:00 -36.837184 0.0870 BFGS: 17 16:44:00 -36.845122 0.1155 BFGS: 18 16:44:00 -36.854626 0.1294 BFGS: 19 16:44:00 -36.865248 0.1350 BFGS: 20 16:44:00 -36.876148 0.1358 BFGS: 21 16:44:00 -36.887486 0.1335 BFGS: 22 16:44:01 -36.898966 0.1294 BFGS: 23 16:44:01 -36.910455 0.1298 BFGS: 24 16:44:01 -36.921821 0.1371 BFGS: 25 16:44:01 -36.932943 0.1446 BFGS: 26 16:44:01 -36.943820 0.1523 BFGS: 27 16:44:01 -36.954112 0.1599 BFGS: 28 16:44:01 -36.964180 0.1678 BFGS: 29 16:44:01 -36.974485 0.1762 BFGS: 30 16:44:01 -36.984902 0.1847 BFGS: 31 16:44:01 -36.995858 0.1918 BFGS: 32 16:44:02 -37.007742 0.1897 BFGS: 33 16:44:02 -37.031977 0.1825 BFGS: 34 16:44:02 -37.056956 0.1768 BFGS: 35 16:44:02 -37.082464 0.1702 BFGS: 36 16:44:02 -37.108141 0.1597 BFGS: 37 16:44:02 -37.132189 0.1381 BFGS: 38 16:44:02 -37.142487 0.1232 BFGS: 39 16:44:02 -37.149791 0.1286 BFGS: 40 16:44:02 -37.157192 0.1217 BFGS: 41 16:44:02 -37.165848 0.1093 BFGS: 42 16:44:03 -37.176660 0.1207 BFGS: 43 16:44:03 -37.184242 0.1192 BFGS: 44 16:44:03 -37.190111 0.1211 BFGS: 45 16:44:03 -37.196876 0.1105 BFGS: 46 16:44:03 -37.208468 0.1097 BFGS: 47 16:44:04 -37.224316 0.1139 BFGS: 48 16:44:04 -37.236576 0.1047 BFGS: 49 16:44:04 -37.240941 0.0728 BFGS: 50 16:44:04 -37.242195 0.0713 BFGS: 51 16:44:05 -37.242776 0.0712 BFGS: 52 16:44:05 -37.243634 0.0679 BFGS: 53 16:44:05 -37.244118 0.0627 BFGS: 54 16:44:05 -37.244404 0.0592 BFGS: 55 16:44:05 -37.244706 0.0563 BFGS: 56 16:44:06 -37.245392 0.0518 BFGS: 57 16:44:06 -37.246849 0.0506 BFGS: 58 16:44:06 -37.248697 0.0513 BFGS: 59 16:44:06 -37.250975 0.0499 BFGS: 60 16:44:06 -37.253654 0.0461 BFGS: 61 16:44:06 -37.256485 0.0394 BFGS: 62 16:44:07 -37.259069 0.0293 BFGS: 63 16:44:08 -37.260388 0.0177 BFGS: 64 16:44:09 -37.260573 0.0140 BFGS: 65 16:44:09 -37.260608 0.0138 BFGS: 66 16:44:10 -37.260624 0.0131 BFGS: 67 16:44:10 -37.260631 0.0127 BFGS: 68 16:44:11 -37.260665 0.0114 BFGS: 69 16:44:11 -37.260730 0.0104 BFGS: 70 16:44:12 -37.260886 0.0088 BFGS: 71 16:44:12 -37.261150 0.0056 BFGS: 72 16:44:13 -37.261438 0.0049 BFGS: 73 16:44:13 -37.261581 0.0025 BFGS: 74 16:44:13 -37.261609 0.0006 BFGS: 75 16:44:14 -37.261610 0.0001 BFGS: 76 16:44:14 -37.261610 0.0000 BFGS: 77 16:44:14 -37.261610 0.0000 BFGS: 78 16:44:15 -37.261610 0.0000 BFGS: 79 16:44:15 -37.261610 0.0000 BFGS: 80 16:44:15 -37.261610 0.0000 BFGS: 81 16:44:15 -37.261610 0.0000 Minimization converged after 81 steps. Maximum force component: 7.995770431607626e-09 eV/Angstrom Maximum stress component: 1.4440812758302728e-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 1.56105650e-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] [3.12975371e-36 6.42905112e-01 2.50000000e-01] [7.77588222e-36 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, 8.11096023713382]) forces = [[-2.07881880e-09 -4.32523729e-31 2.49938259e-32] [ 2.07881880e-09 4.32523729e-31 0.00000000e+00] [-2.07881880e-09 -4.32523729e-31 1.99950607e-31] [ 2.07881880e-09 2.16261865e-31 9.99753037e-32] [ 0.00000000e+00 -1.67401947e-09 0.00000000e+00] [ 0.00000000e+00 1.67401947e-09 0.00000000e+00] [ 0.00000000e+00 -1.67401947e-09 0.00000000e+00] [ 0.00000000e+00 1.67401947e-09 0.00000000e+00] [-7.21138523e-09 -5.41281087e-09 -1.87777276e-09] [ 7.21138523e-09 5.41281087e-09 -1.87777276e-09] [ 7.21138523e-09 -5.41281087e-09 1.87777276e-09] [-7.21138523e-09 5.41281087e-09 1.87777276e-09] [-7.21138523e-09 -5.41281087e-09 -1.87777276e-09] [ 7.21138523e-09 5.41281087e-09 -1.87777276e-09] [ 7.21138523e-09 -5.41281087e-09 1.87777276e-09] [-7.21138523e-09 5.41281087e-09 1.87777276e-09] [ 7.99577043e-09 5.28588504e-10 6.00304750e-09] [-7.99577043e-09 -5.28588504e-10 6.00304750e-09] [-7.99577043e-09 5.28588504e-10 -6.00304750e-09] [ 7.99577043e-09 -5.28588504e-10 -6.00304750e-09] [ 7.99577043e-09 5.28588504e-10 6.00304750e-09] [-7.99577043e-09 -5.28588504e-10 6.00304750e-09] [-7.99577043e-09 5.28588504e-10 -6.00304750e-09] [ 7.99577043e-09 -5.28588504e-10 -6.00304750e-09]] stress = [ 1.44408128e-10 -1.19645208e-10 1.02121347e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5525670868929125 =============================================== 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