element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 10:46:58 74.752423 185.138879 BFGS: 1 10:46:59 45.285252 93.758733 BFGS: 2 10:46:59 38.958291 76.803915 BFGS: 3 10:46:59 34.058708 64.304585 BFGS: 4 10:46:59 30.013858 54.420895 BFGS: 5 10:46:59 26.584994 46.367144 BFGS: 6 10:46:59 23.638506 39.696753 BFGS: 7 10:46:59 21.116606 34.185706 BFGS: 8 10:46:59 19.038717 29.796578 BFGS: 9 10:46:59 17.285658 26.207053 BFGS: 10 10:47:00 15.780261 23.212233 BFGS: 11 10:47:00 14.470974 20.678825 BFGS: 12 10:47:00 13.321570 18.513216 BFGS: 13 10:47:00 12.303758 16.643272 BFGS: 14 10:47:00 11.396123 15.015186 BFGS: 15 10:47:00 10.581966 13.585444 BFGS: 16 10:47:00 9.847988 12.323019 BFGS: 17 10:47:00 9.183737 11.205524 BFGS: 18 10:47:01 8.580233 10.213446 BFGS: 19 10:47:01 8.029874 9.330446 BFGS: 20 10:47:01 7.526719 8.541164 BFGS: 21 10:47:01 7.065306 7.833260 BFGS: 22 10:47:01 6.640685 7.196593 BFGS: 23 10:47:01 6.248956 6.622478 BFGS: 24 10:47:01 5.886407 6.103462 BFGS: 25 10:47:01 5.550235 5.634172 BFGS: 26 10:47:02 5.237869 5.208888 BFGS: 27 10:47:02 4.947050 4.822655 BFGS: 28 10:47:02 4.675801 4.471185 BFGS: 29 10:47:02 4.422381 4.150751 BFGS: 30 10:47:02 4.185249 3.858102 BFGS: 31 10:47:02 3.963041 3.590387 BFGS: 32 10:47:02 3.754541 3.345102 BFGS: 33 10:47:02 3.558665 3.120037 BFGS: 34 10:47:03 3.374440 2.913238 BFGS: 35 10:47:03 3.200992 2.722970 BFGS: 36 10:47:03 3.037534 2.547690 BFGS: 37 10:47:03 2.883356 2.385841 BFGS: 38 10:47:03 2.737704 2.234235 BFGS: 39 10:47:03 2.599933 2.094032 BFGS: 40 10:47:03 2.469512 1.964227 BFGS: 41 10:47:03 2.345960 1.843917 BFGS: 42 10:47:04 2.228835 1.732287 BFGS: 43 10:47:04 2.117738 1.628604 BFGS: 44 10:47:04 2.012299 1.532203 BFGS: 45 10:47:04 1.912181 1.442484 BFGS: 46 10:47:04 1.817074 1.358901 BFGS: 47 10:47:04 1.726694 1.280961 BFGS: 48 10:47:04 1.640777 1.208213 BFGS: 49 10:47:05 1.559081 1.140248 BFGS: 50 10:47:05 1.481383 1.076692 BFGS: 51 10:47:05 1.407474 1.017206 BFGS: 52 10:47:05 1.337162 0.961478 BFGS: 53 10:47:05 1.270269 0.909223 BFGS: 54 10:47:05 1.206630 0.860180 BFGS: 55 10:47:05 1.146090 0.814111 BFGS: 56 10:47:06 1.088506 0.770797 BFGS: 57 10:47:06 1.033742 0.730037 BFGS: 58 10:47:06 0.981675 0.691644 BFGS: 59 10:47:06 0.932188 0.655451 BFGS: 60 10:47:06 0.885170 0.621298 BFGS: 61 10:47:06 0.840519 0.589044 BFGS: 62 10:47:06 0.798140 0.558554 BFGS: 63 10:47:06 0.757941 0.529705 BFGS: 64 10:47:06 0.719838 0.502385 BFGS: 65 10:47:07 0.683751 0.476489 BFGS: 66 10:47:07 0.649604 0.451920 BFGS: 67 10:47:07 0.617327 0.428588 BFGS: 68 10:47:07 0.586853 0.406411 BFGS: 69 10:47:07 0.558118 0.385534 BFGS: 70 10:47:07 0.530814 0.370496 BFGS: 71 10:47:07 0.504690 0.356342 BFGS: 72 10:47:07 0.479701 0.343013 BFGS: 73 10:47:07 0.455805 0.330452 BFGS: 74 10:47:08 0.432961 0.318608 BFGS: 75 10:47:08 0.411131 0.307434 BFGS: 76 10:47:08 0.390280 0.296886 BFGS: 77 10:47:08 0.370374 0.286921 BFGS: 78 10:47:08 0.351381 0.277503 BFGS: 79 10:47:08 0.333270 0.268595 BFGS: 80 10:47:08 0.316013 0.260165 BFGS: 81 10:47:08 0.299581 0.252182 BFGS: 82 10:47:08 0.283949 0.244617 BFGS: 83 10:47:09 0.269092 0.237444 BFGS: 84 10:47:09 0.254986 0.230638 BFGS: 85 10:47:09 0.241609 0.224176 BFGS: 86 10:47:09 0.228938 0.218037 BFGS: 87 10:47:09 0.216954 0.212199 BFGS: 88 10:47:09 0.205637 0.206646 BFGS: 89 10:47:09 0.194968 0.201358 BFGS: 90 10:47:09 0.184928 0.196320 BFGS: 91 10:47:10 0.175502 0.191517 BFGS: 92 10:47:10 0.166671 0.186933 BFGS: 93 10:47:10 0.158421 0.182557 BFGS: 94 10:47:10 0.150736 0.178374 BFGS: 95 10:47:10 0.143601 0.174374 BFGS: 96 10:47:10 0.137003 0.170545 BFGS: 97 10:47:10 0.130911 0.166876 BFGS: 98 10:47:10 0.125106 0.163361 BFGS: 99 10:47:11 0.119524 0.159994 BFGS: 100 10:47:11 0.114158 0.156767 BFGS: 101 10:47:11 0.109001 0.153672 BFGS: 102 10:47:11 0.104048 0.150700 BFGS: 103 10:47:11 0.099292 0.147846 BFGS: 104 10:47:11 0.094728 0.145102 BFGS: 105 10:47:11 0.090351 0.142462 BFGS: 106 10:47:12 0.086151 0.139097 BFGS: 107 10:47:12 0.082092 0.134732 BFGS: 108 10:47:12 0.078165 0.130477 BFGS: 109 10:47:12 0.074366 0.126326 BFGS: 110 10:47:12 0.070691 0.122276 BFGS: 111 10:47:12 0.067138 0.118321 BFGS: 112 10:47:12 0.063703 0.114457 BFGS: 113 10:47:12 0.060383 0.110680 BFGS: 114 10:47:13 0.057177 0.106987 BFGS: 115 10:47:13 0.054081 0.103373 BFGS: 116 10:47:13 0.051093 0.099836 BFGS: 117 10:47:13 0.048210 0.096373 BFGS: 118 10:47:13 0.045430 0.092980 BFGS: 119 10:47:13 0.042751 0.089654 BFGS: 120 10:47:13 0.040170 0.086393 BFGS: 121 10:47:14 0.037687 0.083195 BFGS: 122 10:47:14 0.035298 0.080057 BFGS: 123 10:47:14 0.033002 0.076977 BFGS: 124 10:47:14 0.030796 0.073952 BFGS: 125 10:47:14 0.028681 0.070981 BFGS: 126 10:47:14 0.026652 0.068061 BFGS: 127 10:47:14 0.024710 0.065192 BFGS: 128 10:47:14 0.022852 0.062371 BFGS: 129 10:47:15 0.021077 0.059596 BFGS: 130 10:47:15 0.019384 0.056867 BFGS: 131 10:47:15 0.017770 0.054181 BFGS: 132 10:47:15 0.016235 0.051537 BFGS: 133 10:47:15 0.014777 0.048935 BFGS: 134 10:47:15 0.013395 0.046372 BFGS: 135 10:47:15 0.012088 0.043847 BFGS: 136 10:47:15 0.010855 0.041359 BFGS: 137 10:47:16 0.009694 0.038908 BFGS: 138 10:47:16 0.008604 0.036492 BFGS: 139 10:47:16 0.007584 0.034110 BFGS: 140 10:47:16 0.006633 0.031762 BFGS: 141 10:47:16 0.005750 0.029445 BFGS: 142 10:47:16 0.004934 0.027161 BFGS: 143 10:47:16 0.004184 0.024906 BFGS: 144 10:47:16 0.003499 0.022682 BFGS: 145 10:47:16 0.002878 0.020487 BFGS: 146 10:47:17 0.002320 0.018320 BFGS: 147 10:47:17 0.001824 0.016180 BFGS: 148 10:47:17 0.001390 0.014068 BFGS: 149 10:47:17 0.001016 0.011982 BFGS: 150 10:47:17 0.000702 0.009922 BFGS: 151 10:47:17 0.000447 0.007887 BFGS: 152 10:47:17 0.000250 0.005876 BFGS: 153 10:47:17 0.000110 0.003890 BFGS: 154 10:47:17 0.000027 0.001927 BFGS: 155 10:47:17 0.000000 0.000025 BFGS: 156 10:47:17 0.000000 0.000000 BFGS: 157 10:47:17 0.000000 0.000000 Minimization converged after 157 steps. Maximum force component: 5.6010499271287515e-12 eV/Angstrom Maximum stress component: 6.511155588707933e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.61433524] [0.66666666 0.33333334 0.11433524] [0.66666666 0.33333334 0.38566476] [0.33333333 0.66666667 0.88566476]] cellpar = Cell([[7.341822378538048, -1.0091999874915033e-17, 6.6309259067475046e-34], [-3.670911189269024, 6.35820468988704, 1.2320026840632566e-34], [4.597126026125156e-34, 1.1672181922309083e-32, 20.270555232917125]]) forces = [[-4.63960326e-46 -8.58143375e-45 -5.60104993e-12] [-3.55521121e-46 -8.64404115e-45 -5.60104993e-12] [ 3.55521121e-46 8.64404115e-45 5.60104993e-12] [ 4.63960326e-46 8.58143375e-45 5.60104993e-12]] stress = [-1.06124747e-46 -1.06124747e-46 -6.51115559e-14 -3.43648045e-47 -7.63680921e-48 -2.34932844e-62] energy per atom = 0.0 ===============================================