element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 15:03:02 -482.107916 1.770700 BFGS: 1 15:03:03 -482.597792 0.727822 BFGS: 2 15:03:03 -482.758085 0.551491 BFGS: 3 15:03:03 -482.830104 0.455031 BFGS: 4 15:03:03 -482.860956 0.226785 BFGS: 5 15:03:03 -482.870817 0.225483 BFGS: 6 15:03:04 -482.879902 0.218299 BFGS: 7 15:03:04 -482.889484 0.204466 BFGS: 8 15:03:04 -482.901241 0.186877 BFGS: 9 15:03:04 -482.914854 0.187972 BFGS: 10 15:03:04 -482.930434 0.206179 BFGS: 11 15:03:04 -482.947147 0.179030 BFGS: 12 15:03:05 -482.964054 0.151784 BFGS: 13 15:03:05 -482.980581 0.186391 BFGS: 14 15:03:05 -482.996110 0.194851 BFGS: 15 15:03:05 -483.009523 0.178615 BFGS: 16 15:03:05 -483.022616 0.171831 BFGS: 17 15:03:06 -483.036861 0.191672 BFGS: 18 15:03:06 -483.051569 0.211770 BFGS: 19 15:03:06 -483.066604 0.203424 BFGS: 20 15:03:06 -483.081796 0.185114 BFGS: 21 15:03:06 -483.096864 0.186094 BFGS: 22 15:03:07 -483.111558 0.180352 BFGS: 23 15:03:07 -483.125525 0.168954 BFGS: 24 15:03:07 -483.139136 0.160635 BFGS: 25 15:03:07 -483.152662 0.170275 BFGS: 26 15:03:07 -483.166178 0.174513 BFGS: 27 15:03:07 -483.180369 0.181561 BFGS: 28 15:03:08 -483.195897 0.185369 BFGS: 29 15:03:08 -483.215159 0.216396 BFGS: 30 15:03:08 -483.240212 0.274690 BFGS: 31 15:03:08 -483.281585 0.320189 BFGS: 32 15:03:08 -483.328488 0.380738 BFGS: 33 15:03:09 -483.402403 0.425579 BFGS: 34 15:03:09 -483.448448 0.311695 BFGS: 35 15:03:09 -483.515437 0.320554 BFGS: 36 15:03:09 -483.552478 0.350074 BFGS: 37 15:03:09 -483.598927 0.327231 BFGS: 38 15:03:09 -483.644980 0.283504 BFGS: 39 15:03:10 -483.690960 0.281971 BFGS: 40 15:03:10 -483.733789 0.302182 BFGS: 41 15:03:10 -483.781805 0.309412 BFGS: 42 15:03:10 -483.825226 0.309300 BFGS: 43 15:03:10 -483.868263 0.342823 BFGS: 44 15:03:10 -483.900691 0.260660 BFGS: 45 15:03:11 -483.922924 0.230230 BFGS: 46 15:03:11 -483.938293 0.223512 BFGS: 47 15:03:11 -483.949347 0.218255 BFGS: 48 15:03:11 -483.960559 0.220706 BFGS: 49 15:03:11 -483.971137 0.220009 BFGS: 50 15:03:11 -483.983881 0.216006 BFGS: 51 15:03:12 -483.997863 0.207539 BFGS: 52 15:03:12 -484.012933 0.197275 BFGS: 53 15:03:12 -484.028523 0.205743 BFGS: 54 15:03:12 -484.044281 0.208681 BFGS: 55 15:03:12 -484.059883 0.202628 BFGS: 56 15:03:12 -484.075115 0.190230 BFGS: 57 15:03:13 -484.089795 0.178603 BFGS: 58 15:03:13 -484.103606 0.162796 BFGS: 59 15:03:13 -484.116365 0.153931 BFGS: 60 15:03:13 -484.127899 0.145599 BFGS: 61 15:03:13 -484.138019 0.132379 BFGS: 62 15:03:14 -484.146570 0.114221 BFGS: 63 15:03:14 -484.153367 0.116154 BFGS: 64 15:03:14 -484.158387 0.127819 BFGS: 65 15:03:14 -484.161753 0.137112 BFGS: 66 15:03:14 -484.163791 0.137524 BFGS: 67 15:03:14 -484.168329 0.129263 BFGS: 68 15:03:15 -484.171479 0.117869 BFGS: 69 15:03:15 -484.175000 0.102666 BFGS: 70 15:03:15 -484.179458 0.088973 BFGS: 71 15:03:15 -484.185612 0.092016 BFGS: 72 15:03:15 -484.191921 0.082450 BFGS: 73 15:03:15 -484.197087 0.082557 BFGS: 74 15:03:16 -484.201653 0.075463 BFGS: 75 15:03:16 -484.205434 0.069581 BFGS: 76 15:03:16 -484.208326 0.062081 BFGS: 77 15:03:16 -484.209675 0.064322 BFGS: 78 15:03:16 -484.211181 0.061839 BFGS: 79 15:03:16 -484.212647 0.066512 BFGS: 80 15:03:17 -484.213983 0.066803 BFGS: 81 15:03:17 -484.215660 0.065461 BFGS: 82 15:03:17 -484.218021 0.076944 BFGS: 83 15:03:17 -484.220182 0.076436 BFGS: 84 15:03:18 -484.221987 0.063698 BFGS: 85 15:03:18 -484.223629 0.049899 BFGS: 86 15:03:18 -484.225143 0.053042 BFGS: 87 15:03:18 -484.226255 0.054027 BFGS: 88 15:03:18 -484.227558 0.051799 BFGS: 89 15:03:18 -484.228522 0.047531 BFGS: 90 15:03:19 -484.229307 0.043221 BFGS: 91 15:03:19 -484.229970 0.040478 BFGS: 92 15:03:19 -484.230578 0.039373 BFGS: 93 15:03:19 -484.231113 0.041860 BFGS: 94 15:03:19 -484.231673 0.042081 BFGS: 95 15:03:20 -484.232327 0.034795 BFGS: 96 15:03:20 -484.232924 0.028675 BFGS: 97 15:03:20 -484.233254 0.022862 BFGS: 98 15:03:20 -484.233376 0.020146 BFGS: 99 15:03:20 -484.233447 0.019164 BFGS: 100 15:03:20 -484.233540 0.019005 BFGS: 101 15:03:21 -484.233652 0.018448 BFGS: 102 15:03:21 -484.233766 0.018564 BFGS: 103 15:03:21 -484.233870 0.018593 BFGS: 104 15:03:21 -484.233978 0.018223 BFGS: 105 15:03:21 -484.234111 0.017206 BFGS: 106 15:03:22 -484.234296 0.020186 BFGS: 107 15:03:22 -484.234575 0.023301 BFGS: 108 15:03:22 -484.235009 0.028259 BFGS: 109 15:03:22 -484.235580 0.028989 BFGS: 110 15:03:22 -484.236083 0.020859 BFGS: 111 15:03:22 -484.236314 0.011051 BFGS: 112 15:03:23 -484.236376 0.009016 BFGS: 113 15:03:23 -484.236399 0.006658 BFGS: 114 15:03:23 -484.236428 0.006774 BFGS: 115 15:03:23 -484.236463 0.007260 BFGS: 116 15:03:24 -484.236498 0.008321 BFGS: 117 15:03:24 -484.236522 0.006943 BFGS: 118 15:03:24 -484.236537 0.005165 BFGS: 119 15:03:24 -484.236545 0.005165 BFGS: 120 15:03:24 -484.236550 0.005101 BFGS: 121 15:03:25 -484.236553 0.005070 BFGS: 122 15:03:25 -484.236556 0.005074 BFGS: 123 15:03:25 -484.236559 0.005084 BFGS: 124 15:03:25 -484.236566 0.005043 BFGS: 125 15:03:25 -484.236578 0.005613 BFGS: 126 15:03:26 -484.236602 0.006901 BFGS: 127 15:03:26 -484.236637 0.007488 BFGS: 128 15:03:26 -484.236672 0.005901 BFGS: 129 15:03:27 -484.236689 0.003606 BFGS: 130 15:03:27 -484.236693 0.001332 BFGS: 131 15:03:27 -484.236694 0.000581 BFGS: 132 15:03:28 -484.236694 0.000228 BFGS: 133 15:03:28 -484.236694 0.000052 BFGS: 134 15:03:29 -484.236694 0.000027 BFGS: 135 15:03:29 -484.236694 0.000017 BFGS: 136 15:03:29 -484.236694 0.000006 BFGS: 137 15:03:30 -484.236694 0.000002 BFGS: 138 15:03:30 -484.236694 0.000001 BFGS: 139 15:03:30 -484.236694 0.000000 BFGS: 140 15:03:31 -484.236694 0.000000 BFGS: 141 15:03:31 -484.236694 0.000000 BFGS: 142 15:03:31 -484.236694 0.000000 BFGS: 143 15:03:32 -484.236694 0.000000 BFGS: 144 15:03:32 -484.236694 0.000000 Minimization converged after 144 steps. Maximum force component: 4.043652367807796e-09 eV/Angstrom Maximum stress component: 2.7631472019275466e-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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.98139423e-16 2.19805018e-35 5.00000000e-01] [3.99093030e-16 2.74767912e-01 2.50000000e-01] [1.10517767e-15 7.25232088e-01 7.50000000e-01] [5.44717581e-02 2.76072073e-01 9.58964678e-01] [9.45528242e-01 2.76072073e-01 5.41035322e-01] [9.45528242e-01 7.23927927e-01 4.10353219e-02] [5.44717581e-02 7.23927927e-01 4.58964678e-01] [7.41345453e-01 2.19912516e-01 9.89500378e-01] [2.58654547e-01 2.19912516e-01 5.10499622e-01] [2.58654547e-01 7.80087484e-01 1.04996215e-02] [7.41345453e-01 7.80087484e-01 4.89500378e-01] [1.11403521e-01 2.25243213e-01 1.21422431e-01] [8.88596479e-01 2.25243213e-01 3.78577569e-01] [8.88596479e-01 7.74756787e-01 8.78577569e-01] [1.11403521e-01 7.74756787e-01 6.21422431e-01] [6.65760105e-01 5.11913271e-01 9.70553538e-01] [3.34239895e-01 5.11913271e-01 5.29446462e-01] [3.34239895e-01 4.88086729e-01 2.94464623e-02] [6.65760105e-01 4.88086729e-01 4.70553538e-01] [6.45819826e-01 6.84221584e-01 8.90150150e-02] [3.54180174e-01 6.84221584e-01 4.10984985e-01] [3.54180174e-01 3.15778416e-01 9.10984985e-01] [6.45819826e-01 3.15778416e-01 5.89015015e-01] [9.47620317e-01 4.84259692e-01 1.34136355e-01] [5.23796828e-02 4.84259692e-01 3.65863645e-01] [5.23796828e-02 5.15740308e-01 8.65863645e-01] [9.47620317e-01 5.15740308e-01 6.34136355e-01] [6.77673136e-01 4.21413582e-01 2.48624683e-01] [3.22326864e-01 4.21413582e-01 2.51375317e-01] [3.22326864e-01 5.78586418e-01 7.51375317e-01] [6.77673136e-01 5.78586418e-01 7.48624683e-01] [4.07694149e-01 6.42542245e-01 1.66271707e-01] [5.92305851e-01 6.42542245e-01 3.33728293e-01] [5.92305851e-01 3.57457755e-01 8.33728293e-01] [4.07694149e-01 3.57457755e-01 6.66271707e-01] [5.00000000e-01 5.31566689e-01 2.50000000e-01] [5.00000000e-01 4.68433311e-01 7.50000000e-01] [9.80303698e-01 1.76712665e-01 1.93278821e-02] [1.96963020e-02 1.76712665e-01 4.80672118e-01] [1.96963020e-02 8.23287335e-01 9.80672118e-01] [9.80303698e-01 8.23287335e-01 5.19327882e-01] [8.04168508e-01 6.03566558e-01 5.98180775e-02] [1.95831492e-01 6.03566558e-01 4.40181922e-01] [1.95831492e-01 3.96433442e-01 9.40181922e-01] [8.04168508e-01 3.96433442e-01 5.59818078e-01] [9.00899074e-01 3.46744031e-01 3.09770550e-01] [9.91009258e-02 3.46744031e-01 1.90229450e-01] [9.91009258e-02 6.53255969e-01 6.90229450e-01] [9.00899074e-01 6.53255969e-01 8.09770550e-01] [4.13667358e-01 6.53439261e-01 7.38452506e-02] [5.86332642e-01 6.53439261e-01 4.26154749e-01] [5.86332642e-01 3.46560739e-01 9.26154749e-01] [4.13667358e-01 3.46560739e-01 5.73845251e-01]] cellpar = Cell([[7.233272232118933, -5.198189647816362e-19, -0.026252540992275055], [-6.138674333679139e-19, 8.761992623632015, -1.3353653470430233e-18], [-7.61331173197964, -1.7849564684864314e-18, 15.233391074762222]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.59118964e-29 7.98054428e-10 -1.21626926e-28] [ 5.59118964e-29 -7.98054428e-10 1.21626926e-28] [-2.27368336e-09 -2.25931334e-09 1.82458357e-09] [ 2.27368336e-09 -2.25931334e-09 -1.82458357e-09] [ 2.27368336e-09 2.25931334e-09 -1.82458357e-09] [-2.27368336e-09 2.25931334e-09 1.82458357e-09] [ 3.55340806e-09 -1.99805869e-09 -1.98698075e-09] [-3.55340806e-09 -1.99805869e-09 1.98698075e-09] [-3.55340806e-09 1.99805869e-09 1.98698075e-09] [ 3.55340806e-09 1.99805869e-09 -1.98698075e-09] [ 4.20583572e-10 -4.34924285e-10 -1.76869158e-09] [-4.20583572e-10 -4.34924285e-10 1.76869158e-09] [-4.20583572e-10 4.34924285e-10 1.76869158e-09] [ 4.20583572e-10 4.34924285e-10 -1.76869158e-09] [ 7.20832752e-10 4.04365237e-09 6.86005443e-10] [-7.20832752e-10 4.04365237e-09 -6.86005443e-10] [-7.20832752e-10 -4.04365237e-09 -6.86005443e-10] [ 7.20832752e-10 -4.04365237e-09 6.86005443e-10] [ 2.35735850e-09 -1.14576919e-09 1.25101562e-09] [-2.35735850e-09 -1.14576919e-09 -1.25101562e-09] [-2.35735850e-09 1.14576919e-09 -1.25101562e-09] [ 2.35735850e-09 1.14576919e-09 1.25101562e-09] [-2.73614738e-09 9.36294373e-10 1.23596180e-10] [ 2.73614738e-09 9.36294373e-10 -1.23596180e-10] [ 2.73614738e-09 -9.36294373e-10 -1.23596180e-10] [-2.73614738e-09 -9.36294373e-10 1.23596180e-10] [-1.23553668e-09 2.88612075e-10 -9.07141093e-10] [ 1.23553668e-09 2.88612075e-10 9.07141093e-10] [ 1.23553668e-09 -2.88612075e-10 9.07141093e-10] [-1.23553668e-09 -2.88612075e-10 -9.07141093e-10] [-4.80484994e-10 1.10689429e-09 -1.60081199e-09] [ 4.80484994e-10 1.10689429e-09 1.60081199e-09] [ 4.80484994e-10 -1.10689429e-09 1.60081199e-09] [-4.80484994e-10 -1.10689429e-09 -1.60081199e-09] [ 1.22301699e-28 -1.74566449e-09 2.66046774e-28] [-1.22301699e-28 1.74566449e-09 -2.66046774e-28] [ 3.57685639e-09 -1.87554232e-09 1.86149003e-09] [-3.57685639e-09 -1.87554232e-09 -1.86149003e-09] [-3.57685639e-09 1.87554232e-09 -1.86149003e-09] [ 3.57685639e-09 1.87554232e-09 1.86149003e-09] [ 2.94941560e-09 -1.21594709e-09 -1.74777105e-09] [-2.94941560e-09 -1.21594709e-09 1.74777105e-09] [-2.94941560e-09 1.21594709e-09 1.74777105e-09] [ 2.94941560e-09 1.21594709e-09 -1.74777105e-09] [ 3.85401148e-10 -1.45619446e-09 1.15842241e-09] [-3.85401148e-10 -1.45619446e-09 -1.15842241e-09] [-3.85401148e-10 1.45619446e-09 -1.15842241e-09] [ 3.85401148e-10 1.45619446e-09 1.15842241e-09] [ 5.98479615e-10 1.33615800e-09 -2.74697749e-09] [-5.98479615e-10 1.33615800e-09 2.74697749e-09] [-5.98479615e-10 -1.33615800e-09 2.74697749e-09] [ 5.98479615e-10 -1.33615800e-09 -2.74697749e-09]] stress = [-2.76314720e-11 1.62246455e-12 -8.82484519e-12 3.62014061e-28 2.00123455e-11 -2.92747189e-30] energy per atom = -8.967346189414746 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0