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 15:31:04 74.752423 185.1389 BFGS: 1 15:31:04 45.285252 93.7587 BFGS: 2 15:31:04 38.958291 76.8039 BFGS: 3 15:31:04 34.058708 64.3046 BFGS: 4 15:31:04 30.013858 54.4209 BFGS: 5 15:31:04 26.584994 46.3671 BFGS: 6 15:31:04 23.638506 39.6968 BFGS: 7 15:31:04 21.116606 34.1857 BFGS: 8 15:31:04 19.038717 29.7966 BFGS: 9 15:31:04 17.285658 26.2071 BFGS: 10 15:31:04 15.780261 23.2122 BFGS: 11 15:31:04 14.470974 20.6788 BFGS: 12 15:31:04 13.321570 18.5132 BFGS: 13 15:31:04 12.303758 16.6433 BFGS: 14 15:31:04 11.396123 15.0152 BFGS: 15 15:31:04 10.581966 13.5854 BFGS: 16 15:31:04 9.847988 12.3230 BFGS: 17 15:31:04 9.183737 11.2055 BFGS: 18 15:31:04 8.580233 10.2134 BFGS: 19 15:31:04 8.029874 9.3304 BFGS: 20 15:31:04 7.526719 8.5412 BFGS: 21 15:31:04 7.065306 7.8333 BFGS: 22 15:31:04 6.640685 7.1966 BFGS: 23 15:31:04 6.248956 6.6225 BFGS: 24 15:31:04 5.886407 6.1035 BFGS: 25 15:31:04 5.550235 5.6342 BFGS: 26 15:31:04 5.237869 5.2089 BFGS: 27 15:31:04 4.947050 4.8227 BFGS: 28 15:31:04 4.675801 4.4712 BFGS: 29 15:31:04 4.422381 4.1508 BFGS: 30 15:31:04 4.185249 3.8581 BFGS: 31 15:31:04 3.963041 3.5904 BFGS: 32 15:31:04 3.754541 3.3451 BFGS: 33 15:31:04 3.558665 3.1200 BFGS: 34 15:31:04 3.374440 2.9132 BFGS: 35 15:31:04 3.200992 2.7230 BFGS: 36 15:31:04 3.037534 2.5477 BFGS: 37 15:31:04 2.883356 2.3858 BFGS: 38 15:31:04 2.737704 2.2342 BFGS: 39 15:31:04 2.599933 2.0940 BFGS: 40 15:31:04 2.469512 1.9642 BFGS: 41 15:31:04 2.345960 1.8439 BFGS: 42 15:31:04 2.228835 1.7323 BFGS: 43 15:31:04 2.117738 1.6286 BFGS: 44 15:31:04 2.012299 1.5322 BFGS: 45 15:31:04 1.912181 1.4425 BFGS: 46 15:31:04 1.817074 1.3589 BFGS: 47 15:31:04 1.726694 1.2810 BFGS: 48 15:31:04 1.640777 1.2082 BFGS: 49 15:31:04 1.559081 1.1402 BFGS: 50 15:31:04 1.481383 1.0767 BFGS: 51 15:31:04 1.407474 1.0172 BFGS: 52 15:31:04 1.337162 0.9615 BFGS: 53 15:31:04 1.270269 0.9092 BFGS: 54 15:31:04 1.206630 0.8602 BFGS: 55 15:31:04 1.146090 0.8141 BFGS: 56 15:31:04 1.088506 0.7708 BFGS: 57 15:31:04 1.033742 0.7300 BFGS: 58 15:31:04 0.981675 0.6916 BFGS: 59 15:31:04 0.932188 0.6555 BFGS: 60 15:31:04 0.885170 0.6213 BFGS: 61 15:31:04 0.840519 0.5890 BFGS: 62 15:31:04 0.798140 0.5586 BFGS: 63 15:31:04 0.757941 0.5297 BFGS: 64 15:31:04 0.719838 0.5024 BFGS: 65 15:31:04 0.683751 0.4765 BFGS: 66 15:31:04 0.649604 0.4519 BFGS: 67 15:31:04 0.617327 0.4286 BFGS: 68 15:31:04 0.586853 0.4064 BFGS: 69 15:31:04 0.558118 0.3855 BFGS: 70 15:31:04 0.530814 0.3705 BFGS: 71 15:31:04 0.504690 0.3563 BFGS: 72 15:31:04 0.479701 0.3430 BFGS: 73 15:31:04 0.455805 0.3305 BFGS: 74 15:31:04 0.432961 0.3186 BFGS: 75 15:31:04 0.411131 0.3074 BFGS: 76 15:31:04 0.390280 0.2969 BFGS: 77 15:31:04 0.370374 0.2869 BFGS: 78 15:31:04 0.351381 0.2775 BFGS: 79 15:31:04 0.333270 0.2686 BFGS: 80 15:31:04 0.316013 0.2602 BFGS: 81 15:31:04 0.299581 0.2522 BFGS: 82 15:31:04 0.283949 0.2446 BFGS: 83 15:31:04 0.269092 0.2374 BFGS: 84 15:31:04 0.254986 0.2306 BFGS: 85 15:31:04 0.241609 0.2242 BFGS: 86 15:31:04 0.228938 0.2180 BFGS: 87 15:31:04 0.216954 0.2122 BFGS: 88 15:31:04 0.205637 0.2066 BFGS: 89 15:31:04 0.194968 0.2014 BFGS: 90 15:31:04 0.184928 0.1963 BFGS: 91 15:31:04 0.175502 0.1915 BFGS: 92 15:31:04 0.166671 0.1869 BFGS: 93 15:31:04 0.158421 0.1826 BFGS: 94 15:31:05 0.150736 0.1784 BFGS: 95 15:31:05 0.143601 0.1744 BFGS: 96 15:31:05 0.137003 0.1705 BFGS: 97 15:31:05 0.130911 0.1669 BFGS: 98 15:31:05 0.125106 0.1634 BFGS: 99 15:31:05 0.119524 0.1600 BFGS: 100 15:31:05 0.114158 0.1568 BFGS: 101 15:31:05 0.109001 0.1537 BFGS: 102 15:31:05 0.104048 0.1507 BFGS: 103 15:31:05 0.099292 0.1478 BFGS: 104 15:31:05 0.094728 0.1451 BFGS: 105 15:31:05 0.090351 0.1425 BFGS: 106 15:31:05 0.086151 0.1391 BFGS: 107 15:31:05 0.082092 0.1347 BFGS: 108 15:31:05 0.078165 0.1305 BFGS: 109 15:31:05 0.074366 0.1263 BFGS: 110 15:31:05 0.070691 0.1223 BFGS: 111 15:31:05 0.067138 0.1183 BFGS: 112 15:31:05 0.063703 0.1145 BFGS: 113 15:31:05 0.060383 0.1107 BFGS: 114 15:31:05 0.057177 0.1070 BFGS: 115 15:31:05 0.054081 0.1034 BFGS: 116 15:31:05 0.051093 0.0998 BFGS: 117 15:31:05 0.048210 0.0964 BFGS: 118 15:31:05 0.045430 0.0930 BFGS: 119 15:31:05 0.042751 0.0897 BFGS: 120 15:31:05 0.040170 0.0864 BFGS: 121 15:31:05 0.037687 0.0832 BFGS: 122 15:31:05 0.035298 0.0801 BFGS: 123 15:31:05 0.033002 0.0770 BFGS: 124 15:31:05 0.030796 0.0740 BFGS: 125 15:31:05 0.028681 0.0710 BFGS: 126 15:31:05 0.026652 0.0681 BFGS: 127 15:31:05 0.024710 0.0652 BFGS: 128 15:31:05 0.022852 0.0624 BFGS: 129 15:31:05 0.021077 0.0596 BFGS: 130 15:31:05 0.019384 0.0569 BFGS: 131 15:31:05 0.017770 0.0542 BFGS: 132 15:31:05 0.016235 0.0515 BFGS: 133 15:31:05 0.014777 0.0489 BFGS: 134 15:31:05 0.013395 0.0464 BFGS: 135 15:31:05 0.012088 0.0438 BFGS: 136 15:31:05 0.010855 0.0414 BFGS: 137 15:31:05 0.009694 0.0389 BFGS: 138 15:31:05 0.008604 0.0365 BFGS: 139 15:31:05 0.007584 0.0341 BFGS: 140 15:31:05 0.006633 0.0318 BFGS: 141 15:31:05 0.005750 0.0294 BFGS: 142 15:31:05 0.004934 0.0272 BFGS: 143 15:31:05 0.004184 0.0249 BFGS: 144 15:31:05 0.003499 0.0227 BFGS: 145 15:31:05 0.002878 0.0205 BFGS: 146 15:31:05 0.002320 0.0183 BFGS: 147 15:31:05 0.001824 0.0162 BFGS: 148 15:31:05 0.001390 0.0141 BFGS: 149 15:31:05 0.001016 0.0120 BFGS: 150 15:31:05 0.000702 0.0099 BFGS: 151 15:31:05 0.000447 0.0079 BFGS: 152 15:31:05 0.000250 0.0059 BFGS: 153 15:31:05 0.000110 0.0039 BFGS: 154 15:31:05 0.000027 0.0019 BFGS: 155 15:31:05 0.000000 0.0000 BFGS: 156 15:31:05 0.000000 0.0000 BFGS: 157 15:31:05 0.000000 0.0000 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 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0