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_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_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 15:37:24 -8.796403 1.360118 BFGS: 1 15:37:24 -8.849247 1.332529 BFGS: 2 15:37:24 -8.972343 1.223023 BFGS: 3 15:37:24 -9.086928 1.114557 BFGS: 4 15:37:24 -9.192544 1.013202 BFGS: 5 15:37:24 -9.289028 0.920162 BFGS: 6 15:37:24 -9.376852 0.835237 BFGS: 7 15:37:24 -9.456684 0.757873 BFGS: 8 15:37:24 -9.529203 0.687465 BFGS: 9 15:37:24 -9.595050 0.623425 BFGS: 10 15:37:24 -9.654819 0.565209 BFGS: 11 15:37:24 -9.709054 0.512308 BFGS: 12 15:37:24 -9.758254 0.464257 BFGS: 13 15:37:24 -9.802875 0.420626 BFGS: 14 15:37:24 -9.843334 0.381022 BFGS: 15 15:37:24 -9.880011 0.345082 BFGS: 16 15:37:24 -9.913254 0.312477 BFGS: 17 15:37:24 -9.943377 0.282903 BFGS: 18 15:37:24 -9.970668 0.256086 BFGS: 19 15:37:24 -9.995391 0.231772 BFGS: 20 15:37:24 -10.017782 0.209731 BFGS: 21 15:37:24 -10.038058 0.189756 BFGS: 22 15:37:24 -10.056417 0.171655 BFGS: 23 15:37:24 -10.073037 0.155255 BFGS: 24 15:37:24 -10.088080 0.140399 BFGS: 25 15:37:24 -10.101695 0.126942 BFGS: 26 15:37:24 -10.114016 0.114757 BFGS: 27 15:37:24 -10.125163 0.103724 BFGS: 28 15:37:24 -10.135249 0.093736 BFGS: 29 15:37:24 -10.144372 0.084695 BFGS: 30 15:37:24 -10.152624 0.076515 BFGS: 31 15:37:24 -10.160087 0.069115 BFGS: 32 15:37:25 -10.166836 0.062421 BFGS: 33 15:37:25 -10.172940 0.056369 BFGS: 34 15:37:25 -10.178460 0.050898 BFGS: 35 15:37:25 -10.183451 0.045954 BFGS: 36 15:37:25 -10.187964 0.041489 BFGS: 37 15:37:25 -10.192046 0.037825 BFGS: 38 15:37:25 -10.195738 0.035288 BFGS: 39 15:37:25 -10.199077 0.032948 BFGS: 40 15:37:25 -10.202098 0.030788 BFGS: 41 15:37:25 -10.204832 0.028795 BFGS: 42 15:37:25 -10.207306 0.026953 BFGS: 43 15:37:25 -10.209545 0.025250 BFGS: 44 15:37:25 -10.211573 0.023675 BFGS: 45 15:37:25 -10.213409 0.022217 BFGS: 46 15:37:25 -10.215072 0.020866 BFGS: 47 15:37:25 -10.216579 0.019615 BFGS: 48 15:37:25 -10.217945 0.018454 BFGS: 49 15:37:25 -10.219183 0.017377 BFGS: 50 15:37:25 -10.220306 0.016377 BFGS: 51 15:37:25 -10.221325 0.015448 BFGS: 52 15:37:25 -10.222250 0.014584 BFGS: 53 15:37:25 -10.223089 0.013781 BFGS: 54 15:37:25 -10.223852 0.013033 BFGS: 55 15:37:25 -10.224544 0.012336 BFGS: 56 15:37:25 -10.225174 0.011687 BFGS: 57 15:37:25 -10.225747 0.011082 BFGS: 58 15:37:25 -10.226268 0.010518 BFGS: 59 15:37:25 -10.226743 0.009988 BFGS: 60 15:37:25 -10.227175 0.009486 BFGS: 61 15:37:25 -10.227570 0.009006 BFGS: 62 15:37:25 -10.227930 0.008545 BFGS: 63 15:37:25 -10.228259 0.008103 BFGS: 64 15:37:25 -10.228560 0.007679 BFGS: 65 15:37:25 -10.228836 0.007275 BFGS: 66 15:37:25 -10.229090 0.006890 BFGS: 67 15:37:25 -10.229322 0.006526 BFGS: 68 15:37:25 -10.229536 0.006184 BFGS: 69 15:37:25 -10.229732 0.005862 BFGS: 70 15:37:25 -10.229913 0.005562 BFGS: 71 15:37:25 -10.230079 0.005283 BFGS: 72 15:37:25 -10.230231 0.005025 BFGS: 73 15:37:25 -10.230372 0.004787 BFGS: 74 15:37:25 -10.230501 0.004716 BFGS: 75 15:37:25 -10.230620 0.004684 BFGS: 76 15:37:25 -10.230729 0.004651 BFGS: 77 15:37:25 -10.230830 0.004618 BFGS: 78 15:37:25 -10.230922 0.004583 BFGS: 79 15:37:25 -10.231007 0.004547 BFGS: 80 15:37:25 -10.231084 0.004510 BFGS: 81 15:37:25 -10.231155 0.004472 BFGS: 82 15:37:25 -10.231221 0.004433 BFGS: 83 15:37:25 -10.231280 0.004394 BFGS: 84 15:37:25 -10.231335 0.004355 BFGS: 85 15:37:25 -10.231385 0.004315 BFGS: 86 15:37:26 -10.231431 0.004276 BFGS: 87 15:37:26 -10.231473 0.004238 BFGS: 88 15:37:26 -10.231511 0.004201 BFGS: 89 15:37:26 -10.231546 0.004166 BFGS: 90 15:37:26 -10.231578 0.004132 BFGS: 91 15:37:26 -10.231607 0.004101 BFGS: 92 15:37:26 -10.231634 0.004073 BFGS: 93 15:37:26 -10.231659 0.004048 BFGS: 94 15:37:26 -10.231681 0.004026 BFGS: 95 15:37:26 -10.231702 0.004008 BFGS: 96 15:37:26 -10.231721 0.003994 BFGS: 97 15:37:26 -10.231738 0.003984 BFGS: 98 15:37:26 -10.231754 0.003979 BFGS: 99 15:37:26 -10.231769 0.003977 BFGS: 100 15:37:26 -10.231783 0.003981 BFGS: 101 15:37:26 -10.231796 0.003989 BFGS: 102 15:37:26 -10.231807 0.004020 BFGS: 103 15:37:26 -10.231819 0.004108 BFGS: 104 15:37:26 -10.231829 0.004187 BFGS: 105 15:37:26 -10.231839 0.004257 BFGS: 106 15:37:26 -10.231849 0.004320 BFGS: 107 15:37:26 -10.231857 0.004375 BFGS: 108 15:37:26 -10.231866 0.004423 BFGS: 109 15:37:26 -10.231874 0.004464 BFGS: 110 15:37:26 -10.231881 0.004498 BFGS: 111 15:37:26 -10.231888 0.004526 BFGS: 112 15:37:26 -10.231895 0.004548 BFGS: 113 15:37:26 -10.231901 0.004564 BFGS: 114 15:37:26 -10.231907 0.004575 BFGS: 115 15:37:26 -10.231912 0.004580 BFGS: 116 15:37:26 -10.231917 0.004580 BFGS: 117 15:37:26 -10.231922 0.004575 BFGS: 118 15:37:26 -10.231927 0.004564 BFGS: 119 15:37:26 -10.231931 0.004550 BFGS: 120 15:37:26 -10.231935 0.004531 BFGS: 121 15:37:26 -10.231939 0.004507 BFGS: 122 15:37:26 -10.231943 0.004479 BFGS: 123 15:37:26 -10.231946 0.004447 BFGS: 124 15:37:26 -10.231949 0.004412 BFGS: 125 15:37:26 -10.231952 0.004372 BFGS: 126 15:37:26 -10.231955 0.004329 BFGS: 127 15:37:26 -10.231958 0.004282 BFGS: 128 15:37:26 -10.231960 0.004232 BFGS: 129 15:37:26 -10.231963 0.004179 BFGS: 130 15:37:26 -10.231965 0.004122 BFGS: 131 15:37:26 -10.231967 0.004063 BFGS: 132 15:37:26 -10.231969 0.004001 BFGS: 133 15:37:26 -10.231971 0.003936 BFGS: 134 15:37:27 -10.231973 0.003869 BFGS: 135 15:37:27 -10.231974 0.003799 BFGS: 136 15:37:27 -10.231976 0.003727 BFGS: 137 15:37:27 -10.231977 0.003653 BFGS: 138 15:37:27 -10.231979 0.003576 BFGS: 139 15:37:27 -10.231980 0.003499 BFGS: 140 15:37:27 -10.231981 0.003419 BFGS: 141 15:37:27 -10.231982 0.003338 BFGS: 142 15:37:27 -10.231983 0.003256 BFGS: 143 15:37:27 -10.231984 0.003173 BFGS: 144 15:37:27 -10.231985 0.003089 BFGS: 145 15:37:27 -10.231986 0.003004 BFGS: 146 15:37:27 -10.231987 0.002919 BFGS: 147 15:37:27 -10.231988 0.002833 BFGS: 148 15:37:27 -10.231989 0.002747 BFGS: 149 15:37:27 -10.231989 0.002661 BFGS: 150 15:37:27 -10.231990 0.002575 BFGS: 151 15:37:27 -10.231991 0.002490 BFGS: 152 15:37:27 -10.231991 0.002405 BFGS: 153 15:37:27 -10.231992 0.002321 BFGS: 154 15:37:27 -10.231992 0.002237 BFGS: 155 15:37:27 -10.231993 0.002155 BFGS: 156 15:37:27 -10.231993 0.002074 BFGS: 157 15:37:27 -10.231994 0.001993 BFGS: 158 15:37:27 -10.231994 0.001915 BFGS: 159 15:37:27 -10.231994 0.001837 BFGS: 160 15:37:27 -10.231995 0.001763 BFGS: 161 15:37:27 -10.231995 0.001685 BFGS: 162 15:37:27 -10.231995 0.001623 BFGS: 163 15:37:27 -10.231996 0.001524 BFGS: 164 15:37:27 -10.231996 0.001547 BFGS: 165 15:37:27 -10.231996 0.001187 BFGS: 166 15:37:27 -10.231996 0.001956 BFGS: 167 15:37:27 -10.231997 0.001573 BFGS: 168 15:37:27 -10.231997 0.001813 BFGS: 169 15:37:27 -10.231997 0.001753 BFGS: 170 15:37:27 -10.231997 0.001997 BFGS: 171 15:37:27 -10.231998 0.001230 BFGS: 172 15:37:27 -10.231998 0.001035 BFGS: 173 15:37:27 -10.232000 0.000895 BFGS: 174 15:37:27 -10.232000 0.001268 BFGS: 175 15:37:27 -10.232000 0.000420 BFGS: 176 15:37:27 -10.232000 0.000000 BFGS: 177 15:37:27 -10.232000 0.000000 Minimization converged after 177 steps. Maximum force component: 2.460254222569346e-13 eV/Angstrom Maximum stress component: 1.0034563219346021e-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([[8.000103140335566, 1.0739832367252598e-16, -1.9797571638337195e-35], [-4.000051570167783, 6.928292552426263, -1.68953713818178e-36], [1.8686414646287012e-35, -1.399134015894999e-34, 10.704712801242124]]) forces = [[-3.44436789e-49 3.06833813e-48 -2.46025422e-13] [-1.96661399e-49 2.98301997e-48 -2.46025422e-13] [ 1.96661399e-49 -2.98301997e-48 2.46025422e-13] [ 3.44436789e-49 -3.06833813e-48 2.46025422e-13]] stress = [-1.02514679e-46 -1.02514679e-46 -1.00345632e-15 -1.25553553e-47 1.22331720e-50 2.35777813e-62] energy per atom = -2.5579999900894794 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0