element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 16:22:49 -425.189550 3.423032 BFGS: 1 16:22:49 -428.117314 1.322426 BFGS: 2 16:22:49 -428.565289 0.364213 BFGS: 3 16:22:49 -428.592782 0.381894 BFGS: 4 16:22:49 -428.629974 0.404950 BFGS: 5 16:22:50 -428.705748 0.430302 BFGS: 6 16:22:50 -428.785305 0.464653 BFGS: 7 16:22:50 -428.862928 0.475546 BFGS: 8 16:22:50 -428.938435 0.521087 BFGS: 9 16:22:50 -429.010219 0.566323 BFGS: 10 16:22:50 -429.077542 0.606256 BFGS: 11 16:22:50 -429.141039 0.641082 BFGS: 12 16:22:50 -429.201598 0.669916 BFGS: 13 16:22:50 -429.260485 0.694834 BFGS: 14 16:22:50 -429.318304 0.715320 BFGS: 15 16:22:50 -429.375212 0.731423 BFGS: 16 16:22:50 -429.431821 0.743987 BFGS: 17 16:22:50 -429.488430 0.753844 BFGS: 18 16:22:50 -429.545114 0.760588 BFGS: 19 16:22:51 -429.601892 0.764513 BFGS: 20 16:22:51 -429.658835 0.765875 BFGS: 21 16:22:51 -429.715806 0.765309 BFGS: 22 16:22:51 -429.772720 0.762992 BFGS: 23 16:22:52 -429.829231 0.758576 BFGS: 24 16:22:52 -429.885571 0.753095 BFGS: 25 16:22:52 -429.941723 0.747161 BFGS: 26 16:22:53 -429.997396 0.740548 BFGS: 27 16:22:54 -430.052470 0.733238 BFGS: 28 16:22:54 -430.106957 0.725521 BFGS: 29 16:22:55 -430.160790 0.717576 BFGS: 30 16:22:55 -430.213878 0.709546 BFGS: 31 16:22:55 -430.266145 0.701014 BFGS: 32 16:22:56 -430.317584 0.692120 BFGS: 33 16:22:56 -430.368185 0.683366 BFGS: 34 16:22:57 -430.417763 0.674363 BFGS: 35 16:22:57 -430.466558 0.664837 BFGS: 36 16:22:57 -430.514543 0.654684 BFGS: 37 16:22:57 -430.561693 0.643093 BFGS: 38 16:22:58 -430.608095 0.631311 BFGS: 39 16:22:58 -430.653513 0.617844 BFGS: 40 16:22:58 -430.698052 0.601673 BFGS: 41 16:22:58 -430.741775 0.582401 BFGS: 42 16:22:58 -430.784747 0.563072 BFGS: 43 16:22:59 -430.826603 0.543023 BFGS: 44 16:22:59 -430.867708 0.522456 BFGS: 45 16:22:59 -430.907731 0.502150 BFGS: 46 16:22:59 -430.946673 0.481964 BFGS: 47 16:23:00 -430.984573 0.461675 BFGS: 48 16:23:00 -431.021431 0.441233 BFGS: 49 16:23:00 -431.057179 0.419712 BFGS: 50 16:23:00 -431.092055 0.397502 BFGS: 51 16:23:00 -431.126263 0.375837 BFGS: 52 16:23:00 -431.159657 0.355398 BFGS: 53 16:23:01 -431.192192 0.335108 BFGS: 54 16:23:01 -431.223947 0.315152 BFGS: 55 16:23:01 -431.254978 0.294824 BFGS: 56 16:23:01 -431.285408 0.274503 BFGS: 57 16:23:01 -431.315188 0.258897 BFGS: 58 16:23:01 -431.344275 0.250710 BFGS: 59 16:23:01 -431.372833 0.242918 BFGS: 60 16:23:01 -431.401010 0.235609 BFGS: 61 16:23:02 -431.428833 0.228876 BFGS: 62 16:23:02 -431.456343 0.222768 BFGS: 63 16:23:02 -431.483615 0.217343 BFGS: 64 16:23:02 -431.510916 0.212756 BFGS: 65 16:23:02 -431.538370 0.208865 BFGS: 66 16:23:02 -431.565953 0.212639 BFGS: 67 16:23:02 -431.593747 0.220411 BFGS: 68 16:23:03 -431.621817 0.228008 BFGS: 69 16:23:03 -431.650445 0.235000 BFGS: 70 16:23:03 -431.679706 0.241732 BFGS: 71 16:23:03 -431.709435 0.248128 BFGS: 72 16:23:03 -431.740295 0.253667 BFGS: 73 16:23:03 -431.772258 0.258639 BFGS: 74 16:23:03 -431.805605 0.262995 BFGS: 75 16:23:03 -431.840187 0.266972 BFGS: 76 16:23:03 -431.876098 0.269853 BFGS: 77 16:23:03 -431.913852 0.271665 BFGS: 78 16:23:03 -431.954011 0.272254 BFGS: 79 16:23:04 -431.997168 0.296200 BFGS: 80 16:23:04 -432.044169 0.317567 BFGS: 81 16:23:04 -432.096529 0.335481 BFGS: 82 16:23:04 -432.157449 0.347338 BFGS: 83 16:23:04 -432.209939 0.332565 BFGS: 84 16:23:05 -432.240312 0.296045 BFGS: 85 16:23:05 -432.262477 0.260574 BFGS: 86 16:23:05 -432.281368 0.223296 BFGS: 87 16:23:05 -432.297371 0.184107 BFGS: 88 16:23:05 -432.310330 0.143040 BFGS: 89 16:23:05 -432.319853 0.099654 BFGS: 90 16:23:05 -432.325286 0.056152 BFGS: 91 16:23:05 -432.327320 0.048320 BFGS: 92 16:23:05 -432.331759 0.049882 BFGS: 93 16:23:05 -432.333502 0.058831 BFGS: 94 16:23:05 -432.334527 0.071123 BFGS: 95 16:23:05 -432.335452 0.078193 BFGS: 96 16:23:05 -432.336583 0.078160 BFGS: 97 16:23:06 -432.337430 0.069166 BFGS: 98 16:23:06 -432.338024 0.057960 BFGS: 99 16:23:06 -432.338619 0.047231 BFGS: 100 16:23:06 -432.339383 0.045644 BFGS: 101 16:23:06 -432.340338 0.040310 BFGS: 102 16:23:06 -432.341402 0.042072 BFGS: 103 16:23:06 -432.342553 0.050549 BFGS: 104 16:23:06 -432.343916 0.045146 BFGS: 105 16:23:06 -432.345333 0.043628 BFGS: 106 16:23:06 -432.346541 0.052989 BFGS: 107 16:23:06 -432.347521 0.052639 BFGS: 108 16:23:07 -432.348480 0.042174 BFGS: 109 16:23:07 -432.349427 0.025689 BFGS: 110 16:23:07 -432.350211 0.028959 BFGS: 111 16:23:07 -432.350846 0.029700 BFGS: 112 16:23:07 -432.351457 0.026273 BFGS: 113 16:23:07 -432.352077 0.022809 BFGS: 114 16:23:07 -432.352486 0.013782 BFGS: 115 16:23:07 -432.352613 0.006571 BFGS: 116 16:23:07 -432.352634 0.003480 BFGS: 117 16:23:07 -432.352638 0.001921 BFGS: 118 16:23:07 -432.352640 0.000825 BFGS: 119 16:23:08 -432.352641 0.000821 BFGS: 120 16:23:08 -432.352641 0.000684 BFGS: 121 16:23:08 -432.352642 0.000430 BFGS: 122 16:23:08 -432.352642 0.000155 BFGS: 123 16:23:08 -432.352642 0.000046 BFGS: 124 16:23:08 -432.352642 0.000023 BFGS: 125 16:23:08 -432.352642 0.000015 BFGS: 126 16:23:08 -432.352642 0.000005 BFGS: 127 16:23:08 -432.352642 0.000001 BFGS: 128 16:23:08 -432.352642 0.000000 BFGS: 129 16:23:08 -432.352642 0.000000 BFGS: 130 16:23:09 -432.352642 0.000000 BFGS: 131 16:23:09 -432.352642 0.000000 BFGS: 132 16:23:09 -432.352642 0.000000 Minimization converged after 132 steps. Maximum force component: 7.730083306095602e-09 eV/Angstrom Maximum stress component: 2.854060730120764e-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 = [[0.12240265 0.56759902 0.08700473] [0.87759735 0.43240098 0.08700473] [0.56759902 0.87759735 0.91299527] [0.43240098 0.12240265 0.91299527] [0.37759735 0.06759902 0.41299527] [0.62240265 0.93240098 0.41299527] [0.93240098 0.37759735 0.58700473] [0.06759902 0.62240265 0.58700473] [0.84075332 0.20693132 0.24518169] [0.15924668 0.79306868 0.24518169] [0.20693132 0.15924668 0.75481831] [0.79306868 0.84075332 0.75481831] [0.65924668 0.70693132 0.25481831] [0.34075332 0.29306868 0.25481831] [0.29306868 0.65924668 0.74518169] [0.70693132 0.34075332 0.74518169] [0.7224579 0.06550097 0.83254207] [0.2775421 0.93449903 0.83254207] [0.06550097 0.2775421 0.16745793] [0.93449903 0.7224579 0.16745793] [0.7775421 0.56550097 0.66745793] [0.2224579 0.43449903 0.66745793] [0.43449903 0.7775421 0.33254207] [0.56550097 0.2224579 0.33254207] [0.96173371 0.12878243 0.83965572] [0.03826629 0.87121757 0.83965572] [0.12878243 0.03826629 0.16034428] [0.87121757 0.96173371 0.16034428] [0.53826629 0.62878243 0.66034428] [0.46173371 0.37121757 0.66034428] [0.37121757 0.53826629 0.33965572] [0.62878243 0.46173371 0.33965572] [0.17439627 0.56629449 0.78089336] [0.82560373 0.43370551 0.78089336] [0.56629449 0.82560373 0.21910664] [0.43370551 0.17439627 0.21910664] [0.32560373 0.06629449 0.71910664] [0.67439627 0.93370551 0.71910664] [0.93370551 0.32560373 0.28089336] [0.06629449 0.67439627 0.28089336] [0.66034155 0.59588106 0.4754239 ] [0.33965845 0.40411894 0.4754239 ] [0.59588106 0.33965845 0.5245761 ] [0.40411894 0.66034155 0.5245761 ] [0.83965845 0.09588106 0.0245761 ] [0.16034155 0.90411894 0.0245761 ] [0.90411894 0.83965845 0.9754239 ] [0.09588106 0.16034155 0.9754239 ]] cellpar = Cell([[10.777593233545959, -7.073520227665596e-37, -2.0641261775692013e-37], [6.965868711536863e-36, 10.777593233545993, -1.2042483824846684e-17], [-1.660570449708188e-36, -5.355442411633065e-18, 4.835831330853538]]) forces = [[-2.01317207e-09 -2.51421689e-10 -8.67968546e-10] [ 2.01317207e-09 2.51421689e-10 -8.67968546e-10] [-2.51421689e-10 2.01317207e-09 8.67968546e-10] [ 2.51421689e-10 -2.01317207e-09 8.67968546e-10] [ 2.01317207e-09 -2.51421689e-10 8.67968546e-10] [-2.01317207e-09 2.51421689e-10 8.67968546e-10] [ 2.51421689e-10 2.01317207e-09 -8.67968546e-10] [-2.51421689e-10 -2.01317207e-09 -8.67968546e-10] [ 4.21993191e-10 -1.00216876e-09 -2.36764051e-09] [-4.21993191e-10 1.00216876e-09 -2.36764051e-09] [-1.00216876e-09 -4.21993191e-10 2.36764051e-09] [ 1.00216876e-09 4.21993191e-10 2.36764051e-09] [-4.21993191e-10 -1.00216876e-09 2.36764051e-09] [ 4.21993191e-10 1.00216876e-09 2.36764051e-09] [ 1.00216876e-09 -4.21993191e-10 -2.36764051e-09] [-1.00216876e-09 4.21993191e-10 -2.36764051e-09] [ 9.76785122e-10 6.99235822e-10 2.85032445e-09] [-9.76785122e-10 -6.99235822e-10 2.85032445e-09] [ 6.99235822e-10 -9.76785122e-10 -2.85032445e-09] [-6.99235822e-10 9.76785122e-10 -2.85032445e-09] [-9.76785122e-10 6.99235822e-10 -2.85032445e-09] [ 9.76785122e-10 -6.99235822e-10 -2.85032445e-09] [-6.99235822e-10 -9.76785122e-10 2.85032445e-09] [ 6.99235822e-10 9.76785122e-10 2.85032445e-09] [-2.12218816e-09 7.73008331e-09 -1.82919929e-09] [ 2.12218816e-09 -7.73008331e-09 -1.82919929e-09] [ 7.73008331e-09 2.12218816e-09 1.82919929e-09] [-7.73008331e-09 -2.12218816e-09 1.82919929e-09] [ 2.12218816e-09 7.73008331e-09 1.82919929e-09] [-2.12218816e-09 -7.73008331e-09 1.82919929e-09] [-7.73008331e-09 2.12218816e-09 -1.82919929e-09] [ 7.73008331e-09 -2.12218816e-09 -1.82919929e-09] [ 1.88770278e-09 1.56128432e-09 2.07134071e-09] [-1.88770278e-09 -1.56128432e-09 2.07134071e-09] [ 1.56128432e-09 -1.88770278e-09 -2.07134071e-09] [-1.56128432e-09 1.88770278e-09 -2.07134071e-09] [-1.88770278e-09 1.56128432e-09 -2.07134071e-09] [ 1.88770278e-09 -1.56128432e-09 -2.07134071e-09] [-1.56128432e-09 -1.88770278e-09 2.07134071e-09] [ 1.56128432e-09 1.88770278e-09 2.07134071e-09] [-2.81075076e-09 -2.09821682e-09 7.61848796e-10] [ 2.81075076e-09 2.09821682e-09 7.61848796e-10] [-2.09821682e-09 2.81075076e-09 -7.61848796e-10] [ 2.09821682e-09 -2.81075076e-09 -7.61848796e-10] [ 2.81075076e-09 -2.09821682e-09 -7.61848796e-10] [-2.81075076e-09 2.09821682e-09 -7.61848796e-10] [ 2.09821682e-09 2.81075076e-09 7.61848796e-10] [-2.09821682e-09 -2.81075076e-09 7.61848796e-10]] stress = [-3.99448031e-12 -3.99448031e-12 2.85406073e-11 2.57133446e-27 -3.34475530e-48 -1.17995484e-64] energy per atom = -9.007346702950779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0