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 15:42:30 -425.189550 3.4230 BFGS: 1 15:42:30 -428.117314 1.3224 BFGS: 2 15:42:30 -428.565289 0.3642 BFGS: 3 15:42:30 -428.592782 0.3819 BFGS: 4 15:42:30 -428.629974 0.4050 BFGS: 5 15:42:30 -428.705748 0.4303 BFGS: 6 15:42:30 -428.785305 0.4647 BFGS: 7 15:42:30 -428.862928 0.4755 BFGS: 8 15:42:30 -428.938435 0.5211 BFGS: 9 15:42:30 -429.010219 0.5663 BFGS: 10 15:42:30 -429.077542 0.6063 BFGS: 11 15:42:30 -429.141039 0.6411 BFGS: 12 15:42:30 -429.201598 0.6699 BFGS: 13 15:42:31 -429.260485 0.6948 BFGS: 14 15:42:31 -429.318304 0.7153 BFGS: 15 15:42:31 -429.375212 0.7314 BFGS: 16 15:42:31 -429.431821 0.7440 BFGS: 17 15:42:31 -429.488430 0.7538 BFGS: 18 15:42:32 -429.545114 0.7606 BFGS: 19 15:42:33 -429.601892 0.7645 BFGS: 20 15:42:34 -429.658835 0.7659 BFGS: 21 15:42:34 -429.715806 0.7653 BFGS: 22 15:42:34 -429.772720 0.7630 BFGS: 23 15:42:35 -429.829231 0.7586 BFGS: 24 15:42:37 -429.885571 0.7531 BFGS: 25 15:42:40 -429.941723 0.7472 BFGS: 26 15:42:43 -429.997396 0.7405 BFGS: 27 15:42:46 -430.052470 0.7332 BFGS: 28 15:42:49 -430.106957 0.7255 BFGS: 29 15:42:50 -430.160790 0.7176 BFGS: 30 15:42:52 -430.213878 0.7095 BFGS: 31 15:42:53 -430.266145 0.7010 BFGS: 32 15:42:55 -430.317584 0.6921 BFGS: 33 15:42:57 -430.368185 0.6834 BFGS: 34 15:42:58 -430.417763 0.6744 BFGS: 35 15:42:59 -430.466558 0.6648 BFGS: 36 15:43:00 -430.514543 0.6547 BFGS: 37 15:43:02 -430.561693 0.6431 BFGS: 38 15:43:04 -430.608095 0.6313 BFGS: 39 15:43:06 -430.653513 0.6178 BFGS: 40 15:43:07 -430.698052 0.6017 BFGS: 41 15:43:09 -430.741775 0.5824 BFGS: 42 15:43:10 -430.784747 0.5631 BFGS: 43 15:43:12 -430.826603 0.5430 BFGS: 44 15:43:13 -430.867708 0.5225 BFGS: 45 15:43:15 -430.907731 0.5022 BFGS: 46 15:43:16 -430.946673 0.4820 BFGS: 47 15:43:18 -430.984573 0.4617 BFGS: 48 15:43:19 -431.021431 0.4412 BFGS: 49 15:43:20 -431.057179 0.4197 BFGS: 50 15:43:21 -431.092055 0.3975 BFGS: 51 15:43:21 -431.126263 0.3758 BFGS: 52 15:43:22 -431.159657 0.3554 BFGS: 53 15:43:22 -431.192192 0.3351 BFGS: 54 15:43:23 -431.223947 0.3152 BFGS: 55 15:43:24 -431.254978 0.2948 BFGS: 56 15:43:24 -431.285408 0.2745 BFGS: 57 15:43:25 -431.315188 0.2589 BFGS: 58 15:43:26 -431.344275 0.2507 BFGS: 59 15:43:26 -431.372833 0.2429 BFGS: 60 15:43:28 -431.401010 0.2356 BFGS: 61 15:43:29 -431.428833 0.2289 BFGS: 62 15:43:30 -431.456343 0.2228 BFGS: 63 15:43:31 -431.483615 0.2173 BFGS: 64 15:43:32 -431.510916 0.2128 BFGS: 65 15:43:33 -431.538370 0.2089 BFGS: 66 15:43:34 -431.565953 0.2126 BFGS: 67 15:43:35 -431.593747 0.2204 BFGS: 68 15:43:37 -431.621817 0.2280 BFGS: 69 15:43:38 -431.650445 0.2350 BFGS: 70 15:43:39 -431.679706 0.2417 BFGS: 71 15:43:39 -431.709435 0.2481 BFGS: 72 15:43:41 -431.740295 0.2537 BFGS: 73 15:43:41 -431.772258 0.2586 BFGS: 74 15:43:42 -431.805605 0.2630 BFGS: 75 15:43:44 -431.840187 0.2670 BFGS: 76 15:43:45 -431.876098 0.2699 BFGS: 77 15:43:47 -431.913852 0.2717 BFGS: 78 15:43:48 -431.954011 0.2723 BFGS: 79 15:43:49 -431.997168 0.2962 BFGS: 80 15:43:50 -432.044169 0.3176 BFGS: 81 15:43:52 -432.096529 0.3355 BFGS: 82 15:43:53 -432.157449 0.3473 BFGS: 83 15:43:54 -432.209939 0.3326 BFGS: 84 15:43:55 -432.240312 0.2960 BFGS: 85 15:43:56 -432.262477 0.2606 BFGS: 86 15:43:57 -432.281368 0.2233 BFGS: 87 15:43:58 -432.297371 0.1841 BFGS: 88 15:43:59 -432.310330 0.1430 BFGS: 89 15:44:00 -432.319853 0.0997 BFGS: 90 15:44:01 -432.325286 0.0562 BFGS: 91 15:44:01 -432.327320 0.0483 BFGS: 92 15:44:03 -432.331759 0.0499 BFGS: 93 15:44:03 -432.333502 0.0588 BFGS: 94 15:44:05 -432.334527 0.0711 BFGS: 95 15:44:06 -432.335452 0.0782 BFGS: 96 15:44:08 -432.336583 0.0782 BFGS: 97 15:44:08 -432.337430 0.0692 BFGS: 98 15:44:09 -432.338024 0.0580 BFGS: 99 15:44:09 -432.338619 0.0472 BFGS: 100 15:44:10 -432.339383 0.0456 BFGS: 101 15:44:11 -432.340338 0.0403 BFGS: 102 15:44:11 -432.341402 0.0421 BFGS: 103 15:44:12 -432.342553 0.0505 BFGS: 104 15:44:13 -432.343916 0.0451 BFGS: 105 15:44:14 -432.345333 0.0436 BFGS: 106 15:44:15 -432.346541 0.0530 BFGS: 107 15:44:16 -432.347521 0.0526 BFGS: 108 15:44:18 -432.348480 0.0422 BFGS: 109 15:44:18 -432.349427 0.0257 BFGS: 110 15:44:19 -432.350211 0.0290 BFGS: 111 15:44:21 -432.350846 0.0297 BFGS: 112 15:44:22 -432.351457 0.0263 BFGS: 113 15:44:23 -432.352077 0.0228 BFGS: 114 15:44:24 -432.352486 0.0138 BFGS: 115 15:44:25 -432.352613 0.0066 BFGS: 116 15:44:25 -432.352634 0.0035 BFGS: 117 15:44:26 -432.352638 0.0019 BFGS: 118 15:44:27 -432.352640 0.0008 BFGS: 119 15:44:27 -432.352641 0.0008 BFGS: 120 15:44:28 -432.352641 0.0007 BFGS: 121 15:44:28 -432.352642 0.0004 BFGS: 122 15:44:29 -432.352642 0.0002 BFGS: 123 15:44:29 -432.352642 0.0000 BFGS: 124 15:44:29 -432.352642 0.0000 BFGS: 125 15:44:30 -432.352642 0.0000 BFGS: 126 15:44:30 -432.352642 0.0000 BFGS: 127 15:44:30 -432.352642 0.0000 BFGS: 128 15:44:31 -432.352642 0.0000 BFGS: 129 15:44:31 -432.352642 0.0000 BFGS: 130 15:44:31 -432.352642 0.0000 BFGS: 131 15:44:32 -432.352642 0.0000 BFGS: 132 15:44:33 -432.352642 0.0000 Minimization converged after 132 steps. Maximum force component: 7.730093691017691e-09 eV/Angstrom Maximum stress component: 2.853792006011925e-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([[10.777593233545987, 7.88166105186654e-37, 8.63481491226328e-37], [7.470531702132412e-36, 10.777593233545964, -6.130618273287512e-18], [7.935341614732172e-36, -2.7473462085200124e-18, 4.8358313308535354]]) forces = [[-2.01318701e-09 -2.51385099e-10 -8.67867243e-10] [ 2.01318701e-09 2.51385099e-10 -8.67867243e-10] [-2.51385099e-10 2.01318701e-09 8.67867243e-10] [ 2.51385099e-10 -2.01318701e-09 8.67867243e-10] [ 2.01318701e-09 -2.51385099e-10 8.67867243e-10] [-2.01318701e-09 2.51385099e-10 8.67867243e-10] [ 2.51385099e-10 2.01318701e-09 -8.67867243e-10] [-2.51385099e-10 -2.01318701e-09 -8.67867243e-10] [ 4.21968929e-10 -1.00217735e-09 -2.36764162e-09] [-4.21968929e-10 1.00217735e-09 -2.36764162e-09] [-1.00217735e-09 -4.21968929e-10 2.36764162e-09] [ 1.00217735e-09 4.21968929e-10 2.36764162e-09] [-4.21968929e-10 -1.00217735e-09 2.36764162e-09] [ 4.21968929e-10 1.00217735e-09 2.36764162e-09] [ 1.00217735e-09 -4.21968929e-10 -2.36764162e-09] [-1.00217735e-09 4.21968929e-10 -2.36764162e-09] [ 9.76816275e-10 6.99295746e-10 2.85033459e-09] [-9.76816275e-10 -6.99295746e-10 2.85033459e-09] [ 6.99295746e-10 -9.76816275e-10 -2.85033459e-09] [-6.99295746e-10 9.76816275e-10 -2.85033459e-09] [-9.76816275e-10 6.99295746e-10 -2.85033459e-09] [ 9.76816275e-10 -6.99295746e-10 -2.85033459e-09] [-6.99295746e-10 -9.76816275e-10 2.85033459e-09] [ 6.99295746e-10 9.76816275e-10 2.85033459e-09] [-2.12218094e-09 7.73009369e-09 -1.82925862e-09] [ 2.12218094e-09 -7.73009369e-09 -1.82925862e-09] [ 7.73009369e-09 2.12218094e-09 1.82925862e-09] [-7.73009369e-09 -2.12218094e-09 1.82925862e-09] [ 2.12218094e-09 7.73009369e-09 1.82925862e-09] [-2.12218094e-09 -7.73009369e-09 1.82925862e-09] [-7.73009369e-09 2.12218094e-09 -1.82925862e-09] [ 7.73009369e-09 -2.12218094e-09 -1.82925862e-09] [ 1.88768361e-09 1.56129627e-09 2.07125020e-09] [-1.88768361e-09 -1.56129627e-09 2.07125020e-09] [ 1.56129627e-09 -1.88768361e-09 -2.07125020e-09] [-1.56129627e-09 1.88768361e-09 -2.07125020e-09] [-1.88768361e-09 1.56129627e-09 -2.07125020e-09] [ 1.88768361e-09 -1.56129627e-09 -2.07125020e-09] [-1.56129627e-09 -1.88768361e-09 2.07125020e-09] [ 1.56129627e-09 1.88768361e-09 2.07125020e-09] [-2.81069309e-09 -2.09821765e-09 7.61821707e-10] [ 2.81069309e-09 2.09821765e-09 7.61821707e-10] [-2.09821765e-09 2.81069309e-09 -7.61821707e-10] [ 2.09821765e-09 -2.81069309e-09 -7.61821707e-10] [ 2.81069309e-09 -2.09821765e-09 -7.61821707e-10] [-2.81069309e-09 2.09821765e-09 -7.61821707e-10] [ 2.09821765e-09 2.81069309e-09 7.61821707e-10] [-2.09821765e-09 -2.81069309e-09 7.61821707e-10]] stress = [-3.99568595e-12 -3.99568595e-12 2.85379201e-11 6.69035779e-27 5.67595271e-33 1.43401973e-48] energy per atom = -9.007346702950771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0