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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001 ==== 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 10:57:09 -8.796403 1.360118 BFGS: 1 10:57:09 -8.849247 1.332529 BFGS: 2 10:57:09 -8.972343 1.223023 BFGS: 3 10:57:09 -9.086928 1.114558 BFGS: 4 10:57:09 -9.192544 1.013202 BFGS: 5 10:57:09 -9.289028 0.920162 BFGS: 6 10:57:09 -9.376852 0.835237 BFGS: 7 10:57:09 -9.456684 0.757873 BFGS: 8 10:57:09 -9.529203 0.687465 BFGS: 9 10:57:09 -9.595050 0.623425 BFGS: 10 10:57:09 -9.654819 0.565209 BFGS: 11 10:57:10 -9.709054 0.512308 BFGS: 12 10:57:10 -9.758254 0.464257 BFGS: 13 10:57:10 -9.802875 0.420626 BFGS: 14 10:57:10 -9.843334 0.381022 BFGS: 15 10:57:10 -9.880012 0.345082 BFGS: 16 10:57:10 -9.913254 0.312477 BFGS: 17 10:57:10 -9.943377 0.282903 BFGS: 18 10:57:10 -9.970668 0.256086 BFGS: 19 10:57:10 -9.995391 0.231772 BFGS: 20 10:57:10 -10.017782 0.209732 BFGS: 21 10:57:10 -10.038058 0.189756 BFGS: 22 10:57:10 -10.056417 0.171655 BFGS: 23 10:57:10 -10.073037 0.155255 BFGS: 24 10:57:10 -10.088080 0.140399 BFGS: 25 10:57:10 -10.101695 0.126942 BFGS: 26 10:57:11 -10.114016 0.114757 BFGS: 27 10:57:11 -10.125163 0.103724 BFGS: 28 10:57:11 -10.135249 0.093736 BFGS: 29 10:57:11 -10.144372 0.084695 BFGS: 30 10:57:11 -10.152624 0.076515 BFGS: 31 10:57:11 -10.160087 0.069115 BFGS: 32 10:57:11 -10.166836 0.062421 BFGS: 33 10:57:11 -10.172940 0.056369 BFGS: 34 10:57:11 -10.178460 0.050898 BFGS: 35 10:57:11 -10.183451 0.045954 BFGS: 36 10:57:11 -10.187964 0.041489 BFGS: 37 10:57:11 -10.192046 0.037825 BFGS: 38 10:57:11 -10.195738 0.035288 BFGS: 39 10:57:11 -10.199077 0.032948 BFGS: 40 10:57:11 -10.202098 0.030788 BFGS: 41 10:57:12 -10.204832 0.028795 BFGS: 42 10:57:12 -10.207306 0.026953 BFGS: 43 10:57:12 -10.209545 0.025250 BFGS: 44 10:57:12 -10.211573 0.023675 BFGS: 45 10:57:12 -10.213409 0.022217 BFGS: 46 10:57:12 -10.215072 0.020866 BFGS: 47 10:57:12 -10.216579 0.019615 BFGS: 48 10:57:12 -10.217945 0.018454 BFGS: 49 10:57:12 -10.219183 0.017377 BFGS: 50 10:57:12 -10.220306 0.016377 BFGS: 51 10:57:12 -10.221325 0.015448 BFGS: 52 10:57:12 -10.222250 0.014584 BFGS: 53 10:57:12 -10.223089 0.013781 BFGS: 54 10:57:12 -10.223852 0.013033 BFGS: 55 10:57:12 -10.224544 0.012336 BFGS: 56 10:57:13 -10.225174 0.011687 BFGS: 57 10:57:13 -10.225747 0.011082 BFGS: 58 10:57:13 -10.226268 0.010518 BFGS: 59 10:57:13 -10.226743 0.009988 BFGS: 60 10:57:13 -10.227175 0.009486 BFGS: 61 10:57:13 -10.227570 0.009006 BFGS: 62 10:57:13 -10.227930 0.008545 BFGS: 63 10:57:13 -10.228259 0.008103 BFGS: 64 10:57:13 -10.228560 0.007679 BFGS: 65 10:57:13 -10.228836 0.007275 BFGS: 66 10:57:13 -10.229090 0.006890 BFGS: 67 10:57:13 -10.229322 0.006526 BFGS: 68 10:57:13 -10.229536 0.006184 BFGS: 69 10:57:13 -10.229732 0.005862 BFGS: 70 10:57:13 -10.229913 0.005562 BFGS: 71 10:57:13 -10.230079 0.005283 BFGS: 72 10:57:14 -10.230231 0.005025 BFGS: 73 10:57:14 -10.230372 0.004787 BFGS: 74 10:57:14 -10.230501 0.004716 BFGS: 75 10:57:14 -10.230620 0.004684 BFGS: 76 10:57:14 -10.230729 0.004651 BFGS: 77 10:57:14 -10.230830 0.004618 BFGS: 78 10:57:14 -10.230922 0.004583 BFGS: 79 10:57:14 -10.231007 0.004547 BFGS: 80 10:57:14 -10.231084 0.004510 BFGS: 81 10:57:14 -10.231155 0.004472 BFGS: 82 10:57:14 -10.231221 0.004433 BFGS: 83 10:57:14 -10.231280 0.004394 BFGS: 84 10:57:14 -10.231335 0.004355 BFGS: 85 10:57:14 -10.231385 0.004315 BFGS: 86 10:57:14 -10.231431 0.004276 BFGS: 87 10:57:15 -10.231473 0.004238 BFGS: 88 10:57:15 -10.231511 0.004201 BFGS: 89 10:57:15 -10.231546 0.004166 BFGS: 90 10:57:15 -10.231578 0.004132 BFGS: 91 10:57:15 -10.231607 0.004101 BFGS: 92 10:57:15 -10.231634 0.004073 BFGS: 93 10:57:15 -10.231659 0.004048 BFGS: 94 10:57:15 -10.231681 0.004026 BFGS: 95 10:57:15 -10.231702 0.004008 BFGS: 96 10:57:15 -10.231721 0.003994 BFGS: 97 10:57:15 -10.231738 0.003984 BFGS: 98 10:57:15 -10.231754 0.003979 BFGS: 99 10:57:15 -10.231769 0.003977 BFGS: 100 10:57:16 -10.231783 0.003981 BFGS: 101 10:57:16 -10.231796 0.003989 BFGS: 102 10:57:16 -10.231807 0.004020 BFGS: 103 10:57:16 -10.231819 0.004108 BFGS: 104 10:57:16 -10.231829 0.004187 BFGS: 105 10:57:16 -10.231839 0.004257 BFGS: 106 10:57:16 -10.231849 0.004320 BFGS: 107 10:57:16 -10.231857 0.004375 BFGS: 108 10:57:16 -10.231866 0.004423 BFGS: 109 10:57:16 -10.231874 0.004464 BFGS: 110 10:57:16 -10.231881 0.004498 BFGS: 111 10:57:16 -10.231888 0.004526 BFGS: 112 10:57:16 -10.231895 0.004548 BFGS: 113 10:57:17 -10.231901 0.004564 BFGS: 114 10:57:17 -10.231907 0.004575 BFGS: 115 10:57:17 -10.231912 0.004580 BFGS: 116 10:57:17 -10.231917 0.004580 BFGS: 117 10:57:17 -10.231922 0.004575 BFGS: 118 10:57:17 -10.231927 0.004564 BFGS: 119 10:57:17 -10.231931 0.004550 BFGS: 120 10:57:17 -10.231935 0.004531 BFGS: 121 10:57:17 -10.231939 0.004507 BFGS: 122 10:57:17 -10.231943 0.004479 BFGS: 123 10:57:17 -10.231946 0.004447 BFGS: 124 10:57:17 -10.231949 0.004412 BFGS: 125 10:57:17 -10.231952 0.004372 BFGS: 126 10:57:18 -10.231955 0.004329 BFGS: 127 10:57:18 -10.231958 0.004282 BFGS: 128 10:57:18 -10.231960 0.004232 BFGS: 129 10:57:18 -10.231963 0.004179 BFGS: 130 10:57:18 -10.231965 0.004122 BFGS: 131 10:57:18 -10.231967 0.004063 BFGS: 132 10:57:18 -10.231969 0.004001 BFGS: 133 10:57:18 -10.231971 0.003936 BFGS: 134 10:57:18 -10.231973 0.003869 BFGS: 135 10:57:18 -10.231974 0.003799 BFGS: 136 10:57:18 -10.231976 0.003727 BFGS: 137 10:57:18 -10.231977 0.003653 BFGS: 138 10:57:18 -10.231979 0.003576 BFGS: 139 10:57:19 -10.231980 0.003499 BFGS: 140 10:57:19 -10.231981 0.003419 BFGS: 141 10:57:19 -10.231982 0.003338 BFGS: 142 10:57:19 -10.231983 0.003256 BFGS: 143 10:57:19 -10.231984 0.003173 BFGS: 144 10:57:19 -10.231985 0.003089 BFGS: 145 10:57:19 -10.231986 0.003004 BFGS: 146 10:57:19 -10.231987 0.002919 BFGS: 147 10:57:19 -10.231988 0.002833 BFGS: 148 10:57:19 -10.231989 0.002747 BFGS: 149 10:57:19 -10.231989 0.002661 BFGS: 150 10:57:19 -10.231990 0.002575 BFGS: 151 10:57:19 -10.231991 0.002490 BFGS: 152 10:57:20 -10.231991 0.002405 BFGS: 153 10:57:20 -10.231992 0.002321 BFGS: 154 10:57:20 -10.231992 0.002237 BFGS: 155 10:57:20 -10.231993 0.002155 BFGS: 156 10:57:20 -10.231993 0.002074 BFGS: 157 10:57:20 -10.231994 0.001993 BFGS: 158 10:57:20 -10.231994 0.001915 BFGS: 159 10:57:20 -10.231994 0.001837 BFGS: 160 10:57:20 -10.231995 0.001763 BFGS: 161 10:57:20 -10.231995 0.001685 BFGS: 162 10:57:20 -10.231995 0.001623 BFGS: 163 10:57:20 -10.231996 0.001524 BFGS: 164 10:57:20 -10.231996 0.001546 BFGS: 165 10:57:21 -10.231996 0.001187 BFGS: 166 10:57:21 -10.231996 0.001956 BFGS: 167 10:57:21 -10.231997 0.001570 BFGS: 168 10:57:21 -10.231997 0.001812 BFGS: 169 10:57:21 -10.231997 0.001752 BFGS: 170 10:57:21 -10.231997 0.001996 BFGS: 171 10:57:21 -10.231998 0.001230 BFGS: 172 10:57:21 -10.231998 0.001034 BFGS: 173 10:57:21 -10.232000 0.000895 BFGS: 174 10:57:21 -10.232000 0.001268 BFGS: 175 10:57:21 -10.232000 0.000419 BFGS: 176 10:57:21 -10.232000 0.000000 BFGS: 177 10:57:21 -10.232000 0.000000 Minimization converged after 177 steps. Maximum force component: 2.7033930649622557e-13 eV/Angstrom Maximum stress component: 1.102624727457244e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.69348284] [0.66666666 0.33333334 0.19348284] [0.66666666 0.33333334 0.30651716] [0.33333333 0.66666667 0.80651716]] cellpar = Cell([[8.000103029640737, -1.6467169735410672e-16, -3.9457846038695827e-35], [-4.000051514820369, 6.928292456561731, -3.1745312111375564e-35], [1.1714265885968392e-35, -1.0529728770077951e-34, 10.704712799973146]]) forces = [[ 3.73654820e-45 -6.46974452e-45 -2.70339306e-13] [ 3.73654965e-45 -6.46973141e-45 -2.70339306e-13] [-3.73654965e-45 6.46973141e-45 2.70339306e-13] [-3.73654820e-45 6.46974452e-45 2.70339306e-13]] stress = [-3.10167927e-45 -3.10167927e-45 -1.10262473e-15 -2.83152370e-47 -5.44784867e-48 -1.65476865e-60] energy per atom = -2.5579999900894776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0