element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 16:04:56 -15.179119 1.574721 BFGS: 1 16:04:56 -15.167286 1.938512 BFGS: 2 16:04:56 -15.235643 0.155582 BFGS: 3 16:04:56 -15.236370 0.086589 BFGS: 4 16:04:56 -15.236827 0.095526 BFGS: 5 16:04:56 -15.238433 0.184176 BFGS: 6 16:04:57 -15.241977 0.375563 BFGS: 7 16:04:57 -15.248482 0.567301 BFGS: 8 16:04:57 -15.255436 0.660246 BFGS: 9 16:04:57 -15.262911 0.691843 BFGS: 10 16:04:57 -15.270633 0.682470 BFGS: 11 16:04:57 -15.278277 0.646131 BFGS: 12 16:04:57 -15.285551 0.594135 BFGS: 13 16:04:57 -15.292253 0.535481 BFGS: 14 16:04:57 -15.298291 0.476564 BFGS: 15 16:04:57 -15.303659 0.421303 BFGS: 16 16:04:57 -15.308404 0.371667 BFGS: 17 16:04:57 -15.312590 0.328301 BFGS: 18 16:04:57 -15.316291 0.291056 BFGS: 19 16:04:57 -15.319569 0.259364 BFGS: 20 16:04:57 -15.322483 0.232489 BFGS: 21 16:04:57 -15.325080 0.209668 BFGS: 22 16:04:57 -15.327399 0.190198 BFGS: 23 16:04:57 -15.329476 0.173470 BFGS: 24 16:04:57 -15.331337 0.158976 BFGS: 25 16:04:57 -15.333008 0.146311 BFGS: 26 16:04:57 -15.334509 0.135150 BFGS: 27 16:04:57 -15.335858 0.125238 BFGS: 28 16:04:57 -15.337072 0.116372 BFGS: 29 16:04:57 -15.338164 0.108390 BFGS: 30 16:04:57 -15.339146 0.101163 BFGS: 31 16:04:57 -15.340031 0.094583 BFGS: 32 16:04:57 -15.340827 0.088563 BFGS: 33 16:04:57 -15.341544 0.083031 BFGS: 34 16:04:57 -15.342189 0.077927 BFGS: 35 16:04:57 -15.342770 0.073199 BFGS: 36 16:04:58 -15.343293 0.068804 BFGS: 37 16:04:58 -15.343765 0.064706 BFGS: 38 16:04:58 -15.344189 0.060874 BFGS: 39 16:04:58 -15.344571 0.057282 BFGS: 40 16:04:58 -15.344914 0.053906 BFGS: 41 16:04:58 -15.345224 0.050727 BFGS: 42 16:04:58 -15.345502 0.047729 BFGS: 43 16:04:58 -15.345753 0.044897 BFGS: 44 16:04:58 -15.345979 0.042219 BFGS: 45 16:04:58 -15.346182 0.039684 BFGS: 46 16:04:58 -15.346365 0.037282 BFGS: 47 16:04:58 -15.346530 0.035006 BFGS: 48 16:04:58 -15.346678 0.032848 BFGS: 49 16:04:58 -15.346811 0.030801 BFGS: 50 16:04:58 -15.346931 0.028860 BFGS: 51 16:04:58 -15.347039 0.027020 BFGS: 52 16:04:58 -15.347136 0.025277 BFGS: 53 16:04:58 -15.347223 0.023625 BFGS: 54 16:04:58 -15.347302 0.022062 BFGS: 55 16:04:58 -15.347372 0.020584 BFGS: 56 16:04:58 -15.347436 0.019186 BFGS: 57 16:04:58 -15.347493 0.017867 BFGS: 58 16:04:58 -15.347544 0.016620 BFGS: 59 16:04:58 -15.347590 0.015455 BFGS: 60 16:04:58 -15.347632 0.014325 BFGS: 61 16:04:58 -15.347669 0.013391 BFGS: 62 16:04:58 -15.347703 0.011981 BFGS: 63 16:04:58 -15.347732 0.013101 BFGS: 64 16:04:58 -15.347761 0.003693 BFGS: 65 16:04:58 -15.347782 0.016813 BFGS: 66 16:04:58 -15.347803 0.019318 BFGS: 67 16:04:58 -15.347822 0.020072 BFGS: 68 16:04:58 -15.347840 0.019676 BFGS: 69 16:04:58 -15.347856 0.018446 BFGS: 70 16:04:58 -15.347871 0.016829 BFGS: 71 16:04:58 -15.347885 0.015140 BFGS: 72 16:04:58 -15.347897 0.013488 BFGS: 73 16:04:58 -15.347907 0.011978 BFGS: 74 16:04:59 -15.347917 0.010537 BFGS: 75 16:04:59 -15.347925 0.009471 BFGS: 76 16:04:59 -15.347933 0.007539 BFGS: 77 16:04:59 -15.347939 0.011078 BFGS: 78 16:04:59 -15.347946 0.003706 BFGS: 79 16:04:59 -15.347951 0.010227 BFGS: 80 16:04:59 -15.347955 0.013048 BFGS: 81 16:04:59 -15.347960 0.013223 BFGS: 82 16:04:59 -15.347964 0.010647 BFGS: 83 16:04:59 -15.347968 0.008919 BFGS: 84 16:04:59 -15.347971 0.007032 BFGS: 85 16:04:59 -15.347974 0.007248 BFGS: 86 16:04:59 -15.347977 0.000512 BFGS: 87 16:04:59 -15.347979 0.007360 BFGS: 88 16:04:59 -15.347982 0.014468 BFGS: 89 16:04:59 -15.347989 0.009092 BFGS: 90 16:04:59 -15.347991 0.008957 BFGS: 91 16:04:59 -15.347991 0.001696 BFGS: 92 16:04:59 -15.347992 0.000555 BFGS: 93 16:04:59 -15.347992 0.001017 BFGS: 94 16:04:59 -15.347993 0.003220 BFGS: 95 16:04:59 -15.347993 0.009254 BFGS: 96 16:04:59 -15.347994 0.004126 BFGS: 97 16:04:59 -15.347994 0.002092 BFGS: 98 16:04:59 -15.347994 0.002336 BFGS: 99 16:04:59 -15.347995 0.005808 BFGS: 100 16:04:59 -15.347995 0.003879 BFGS: 101 16:04:59 -15.347996 0.003742 BFGS: 102 16:04:59 -15.347997 0.006662 BFGS: 103 16:04:59 -15.347998 0.014282 BFGS: 104 16:05:00 -15.348000 0.004226 BFGS: 105 16:05:00 -15.348000 0.000604 BFGS: 106 16:05:00 -15.348000 0.000247 BFGS: 107 16:05:00 -15.348000 0.000027 BFGS: 108 16:05:00 -15.348000 0.000000 Minimization converged after 108 steps. Maximum force component: 3.870928022564613e-10 eV/Angstrom Maximum stress component: 2.082142232388345e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.32801171e-01] [4.72597431e-17 2.18432350e-16 4.67198829e-01] [6.66666667e-01 3.33333333e-01 8.66134504e-01] [6.66666667e-01 3.33333333e-01 8.00532162e-01] [3.33333333e-01 6.66666667e-01 1.99467838e-01] [3.33333333e-01 6.66666667e-01 1.33865496e-01]] cellpar = Cell([[6.499909871738442, -1.1007223950044573e-16, 1.21184037047742e-16], [-3.249954935869221, 5.6290870712347445, 5.2678073442206907e-17], [4.385761992799201e-17, 1.3549875124679707e-15, 18.44446255486945]]) forces = [[-9.20437174e-28 -2.84370397e-26 -3.87092802e-10] [ 9.20437174e-28 2.84370397e-26 3.87092802e-10] [-9.20437174e-28 -2.84370397e-26 -3.87092802e-10] [ 9.20437174e-28 2.84370397e-26 3.87092802e-10] [-9.20437174e-28 -2.84370397e-26 -3.87092802e-10] [ 9.20437174e-28 2.84370397e-26 3.87092802e-10]] stress = [ 7.38099372e-43 7.39871204e-43 2.08214223e-12 6.08249370e-29 -3.23528762e-30 -9.45113944e-47] energy per atom = -2.557999990089479 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 16:05:02 -15.100327 1.587673 BFGS: 1 16:05:02 -15.088490 1.946218 BFGS: 2 16:05:02 -15.157874 0.160979 BFGS: 3 16:05:02 -15.159058 0.131097 BFGS: 4 16:05:02 -15.161038 0.213918 BFGS: 5 16:05:02 -15.165706 0.352991 BFGS: 6 16:05:02 -15.176733 0.685371 BFGS: 7 16:05:02 -15.188759 0.847136 BFGS: 8 16:05:02 -15.202004 0.903241 BFGS: 9 16:05:02 -15.215892 0.891742 BFGS: 10 16:05:02 -15.229684 0.837469 BFGS: 11 16:05:02 -15.242717 0.760406 BFGS: 12 16:05:02 -15.254576 0.675989 BFGS: 13 16:05:02 -15.265111 0.594251 BFGS: 14 16:05:02 -15.274364 0.520408 BFGS: 15 16:05:02 -15.282466 0.456344 BFGS: 16 16:05:02 -15.289570 0.402004 BFGS: 17 16:05:02 -15.295821 0.356387 BFGS: 18 16:05:02 -15.301342 0.318153 BFGS: 19 16:05:02 -15.306237 0.285961 BFGS: 20 16:05:02 -15.310588 0.258630 BFGS: 21 16:05:02 -15.314467 0.235190 BFGS: 22 16:05:02 -15.317929 0.214878 BFGS: 23 16:05:02 -15.321024 0.197106 BFGS: 24 16:05:02 -15.323793 0.181418 BFGS: 25 16:05:02 -15.326274 0.167466 BFGS: 26 16:05:02 -15.328496 0.154975 BFGS: 27 16:05:02 -15.330488 0.143724 BFGS: 28 16:05:02 -15.332275 0.133539 BFGS: 29 16:05:02 -15.333878 0.124274 BFGS: 30 16:05:02 -15.335316 0.115809 BFGS: 31 16:05:02 -15.336606 0.108046 BFGS: 32 16:05:02 -15.337765 0.100901 BFGS: 33 16:05:02 -15.338805 0.094304 BFGS: 34 16:05:02 -15.339739 0.088195 BFGS: 35 16:05:02 -15.340577 0.082524 BFGS: 36 16:05:02 -15.341330 0.077246 BFGS: 37 16:05:02 -15.342007 0.072325 BFGS: 38 16:05:02 -15.342614 0.067728 BFGS: 39 16:05:02 -15.343160 0.063427 BFGS: 40 16:05:02 -15.343650 0.059397 BFGS: 41 16:05:02 -15.344091 0.055617 BFGS: 42 16:05:03 -15.344486 0.052067 BFGS: 43 16:05:03 -15.344842 0.048732 BFGS: 44 16:05:03 -15.345161 0.045596 BFGS: 45 16:05:03 -15.345448 0.042646 BFGS: 46 16:05:03 -15.345706 0.039870 BFGS: 47 16:05:03 -15.345938 0.037257 BFGS: 48 16:05:03 -15.346146 0.034798 BFGS: 49 16:05:03 -15.346333 0.032484 BFGS: 50 16:05:03 -15.346502 0.030307 BFGS: 51 16:05:03 -15.346653 0.028259 BFGS: 52 16:05:03 -15.346789 0.026330 BFGS: 53 16:05:03 -15.346911 0.024530 BFGS: 54 16:05:03 -15.347021 0.022791 BFGS: 55 16:05:03 -15.347119 0.021352 BFGS: 56 16:05:03 -15.347208 0.019158 BFGS: 57 16:05:03 -15.347287 0.021138 BFGS: 58 16:05:03 -15.347362 0.005080 BFGS: 59 16:05:03 -15.347419 0.027040 BFGS: 60 16:05:03 -15.347475 0.031377 BFGS: 61 16:05:03 -15.347525 0.033002 BFGS: 62 16:05:03 -15.347572 0.032858 BFGS: 63 16:05:03 -15.347615 0.031331 BFGS: 64 16:05:03 -15.347654 0.029000 BFGS: 65 16:05:03 -15.347690 0.026395 BFGS: 66 16:05:03 -15.347721 0.023765 BFGS: 67 16:05:03 -15.347750 0.021270 BFGS: 68 16:05:03 -15.347775 0.018930 BFGS: 69 16:05:03 -15.347798 0.016876 BFGS: 70 16:05:03 -15.347819 0.014754 BFGS: 71 16:05:03 -15.347837 0.014099 BFGS: 72 16:05:03 -15.347854 0.006860 BFGS: 73 16:05:03 -15.347864 0.024038 BFGS: 74 16:05:03 -15.347877 0.024270 BFGS: 75 16:05:03 -15.347891 0.019204 BFGS: 76 16:05:03 -15.347902 0.017267 BFGS: 77 16:05:03 -15.347913 0.012332 BFGS: 78 16:05:03 -15.347921 0.016974 BFGS: 79 16:05:03 -15.347930 0.009268 BFGS: 80 16:05:03 -15.347935 0.016490 BFGS: 81 16:05:03 -15.347942 0.015786 BFGS: 82 16:05:03 -15.347948 0.011479 BFGS: 83 16:05:03 -15.347953 0.012562 BFGS: 84 16:05:03 -15.347959 0.004703 BFGS: 85 16:05:03 -15.347962 0.014193 BFGS: 86 16:05:03 -15.347966 0.018123 BFGS: 87 16:05:04 -15.347968 0.026282 BFGS: 88 16:05:04 -15.347972 0.011459 BFGS: 89 16:05:04 -15.347975 0.000630 BFGS: 90 16:05:04 -15.347977 0.000025 BFGS: 91 16:05:04 -15.347979 0.006600 BFGS: 92 16:05:04 -15.347980 0.014445 BFGS: 93 16:05:04 -15.347981 0.009344 BFGS: 94 16:05:04 -15.347983 0.008347 BFGS: 95 16:05:04 -15.347985 0.004942 BFGS: 96 16:05:04 -15.347986 0.009212 BFGS: 97 16:05:04 -15.347988 0.005570 BFGS: 98 16:05:04 -15.347989 0.006336 BFGS: 99 16:05:04 -15.347990 0.002893 BFGS: 100 16:05:04 -15.347991 0.004599 BFGS: 101 16:05:04 -15.347992 0.013531 BFGS: 102 16:05:04 -15.347992 0.028421 BFGS: 103 16:05:04 -15.347992 0.018197 BFGS: 104 16:05:04 -15.347993 0.018598 BFGS: 105 16:05:04 -15.347997 0.019584 BFGS: 106 16:05:04 -15.347999 0.009699 BFGS: 107 16:05:04 -15.348000 0.002906 BFGS: 108 16:05:04 -15.348000 0.000168 BFGS: 109 16:05:04 -15.348000 0.000008 BFGS: 110 16:05:04 -15.348000 0.000000 Minimization converged after 110 steps. Maximum force component: 2.2114014323430345e-11 eV/Angstrom Maximum stress component: 1.1734891416881457e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.29470984e-01] [0.00000000e+00 7.44511949e-17 4.70529016e-01] [6.66666667e-01 3.33333333e-01 8.62804318e-01] [6.66666667e-01 3.33333333e-01 8.03862349e-01] [3.33333333e-01 6.66666667e-01 1.96137651e-01] [3.33333333e-01 6.66666667e-01 1.37195682e-01]] cellpar = Cell([[6.203001489832862, -1.5339528385730663e-16, 2.4551808185616924e-16], [-3.101500744916431, 5.3719568699079785, 2.8364771840013457e-16], [3.455007831884628e-17, 1.6014190106623182e-15, 20.528665194925114]]) forces = [[-3.72182468e-29 -1.72509038e-27 -2.21140143e-11] [ 3.72182468e-29 1.72509038e-27 2.21140143e-11] [-3.72182468e-29 -1.72509038e-27 -2.21140143e-11] [ 3.72182468e-29 1.72509038e-27 2.21140143e-11] [-3.72182468e-29 -1.72509038e-27 -2.21140143e-11] [ 3.72182468e-29 1.72509038e-27 2.21140143e-11]] stress = [ 3.59905865e-44 3.61259995e-44 1.17348914e-13 3.99067803e-30 -1.86945536e-31 -6.35744650e-48] 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 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1