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 20:57:24 -15.179119 1.574721 BFGS: 1 20:57:25 -15.167286 1.938512 BFGS: 2 20:57:25 -15.235643 0.155582 BFGS: 3 20:57:25 -15.236370 0.086589 BFGS: 4 20:57:25 -15.236827 0.095526 BFGS: 5 20:57:25 -15.238433 0.184176 BFGS: 6 20:57:25 -15.241977 0.375563 BFGS: 7 20:57:25 -15.248482 0.567301 BFGS: 8 20:57:25 -15.255436 0.660246 BFGS: 9 20:57:25 -15.262911 0.691843 BFGS: 10 20:57:25 -15.270633 0.682470 BFGS: 11 20:57:26 -15.278277 0.646131 BFGS: 12 20:57:26 -15.285551 0.594135 BFGS: 13 20:57:26 -15.292253 0.535481 BFGS: 14 20:57:26 -15.298291 0.476564 BFGS: 15 20:57:26 -15.303659 0.421303 BFGS: 16 20:57:26 -15.308404 0.371667 BFGS: 17 20:57:26 -15.312590 0.328301 BFGS: 18 20:57:26 -15.316291 0.291056 BFGS: 19 20:57:26 -15.319569 0.259364 BFGS: 20 20:57:27 -15.322483 0.232489 BFGS: 21 20:57:27 -15.325080 0.209668 BFGS: 22 20:57:27 -15.327399 0.190198 BFGS: 23 20:57:27 -15.329476 0.173470 BFGS: 24 20:57:27 -15.331337 0.158976 BFGS: 25 20:57:27 -15.333008 0.146311 BFGS: 26 20:57:27 -15.334509 0.135150 BFGS: 27 20:57:27 -15.335858 0.125238 BFGS: 28 20:57:27 -15.337072 0.116372 BFGS: 29 20:57:28 -15.338164 0.108390 BFGS: 30 20:57:28 -15.339146 0.101163 BFGS: 31 20:57:28 -15.340031 0.094583 BFGS: 32 20:57:28 -15.340827 0.088563 BFGS: 33 20:57:28 -15.341544 0.083031 BFGS: 34 20:57:28 -15.342189 0.077927 BFGS: 35 20:57:28 -15.342770 0.073199 BFGS: 36 20:57:28 -15.343293 0.068804 BFGS: 37 20:57:28 -15.343765 0.064706 BFGS: 38 20:57:29 -15.344189 0.060874 BFGS: 39 20:57:29 -15.344571 0.057282 BFGS: 40 20:57:29 -15.344914 0.053906 BFGS: 41 20:57:29 -15.345224 0.050727 BFGS: 42 20:57:29 -15.345502 0.047729 BFGS: 43 20:57:29 -15.345753 0.044897 BFGS: 44 20:57:29 -15.345979 0.042219 BFGS: 45 20:57:29 -15.346182 0.039684 BFGS: 46 20:57:29 -15.346365 0.037282 BFGS: 47 20:57:29 -15.346530 0.035006 BFGS: 48 20:57:29 -15.346678 0.032848 BFGS: 49 20:57:30 -15.346811 0.030801 BFGS: 50 20:57:30 -15.346931 0.028860 BFGS: 51 20:57:30 -15.347039 0.027020 BFGS: 52 20:57:30 -15.347136 0.025277 BFGS: 53 20:57:30 -15.347223 0.023625 BFGS: 54 20:57:30 -15.347302 0.022062 BFGS: 55 20:57:30 -15.347372 0.020584 BFGS: 56 20:57:30 -15.347436 0.019186 BFGS: 57 20:57:30 -15.347493 0.017867 BFGS: 58 20:57:30 -15.347544 0.016620 BFGS: 59 20:57:31 -15.347590 0.015455 BFGS: 60 20:57:31 -15.347632 0.014325 BFGS: 61 20:57:31 -15.347669 0.013391 BFGS: 62 20:57:31 -15.347703 0.011981 BFGS: 63 20:57:31 -15.347732 0.013101 BFGS: 64 20:57:31 -15.347761 0.003693 BFGS: 65 20:57:31 -15.347782 0.016812 BFGS: 66 20:57:31 -15.347803 0.019317 BFGS: 67 20:57:32 -15.347822 0.020072 BFGS: 68 20:57:32 -15.347840 0.019676 BFGS: 69 20:57:32 -15.347856 0.018447 BFGS: 70 20:57:32 -15.347871 0.016829 BFGS: 71 20:57:32 -15.347885 0.015140 BFGS: 72 20:57:32 -15.347897 0.013488 BFGS: 73 20:57:32 -15.347907 0.011978 BFGS: 74 20:57:32 -15.347917 0.010537 BFGS: 75 20:57:33 -15.347925 0.009471 BFGS: 76 20:57:33 -15.347933 0.007539 BFGS: 77 20:57:33 -15.347939 0.011079 BFGS: 78 20:57:33 -15.347946 0.003708 BFGS: 79 20:57:33 -15.347951 0.010229 BFGS: 80 20:57:33 -15.347955 0.013048 BFGS: 81 20:57:33 -15.347960 0.013221 BFGS: 82 20:57:33 -15.347964 0.010645 BFGS: 83 20:57:34 -15.347968 0.008919 BFGS: 84 20:57:34 -15.347971 0.007028 BFGS: 85 20:57:34 -15.347974 0.007262 BFGS: 86 20:57:34 -15.347977 0.000499 BFGS: 87 20:57:34 -15.347979 0.007330 BFGS: 88 20:57:34 -15.347982 0.014450 BFGS: 89 20:57:34 -15.347989 0.009109 BFGS: 90 20:57:34 -15.347991 0.008980 BFGS: 91 20:57:35 -15.347991 0.001687 BFGS: 92 20:57:35 -15.347992 0.000551 BFGS: 93 20:57:35 -15.347992 0.001008 BFGS: 94 20:57:35 -15.347993 0.003233 BFGS: 95 20:57:35 -15.347993 0.009255 BFGS: 96 20:57:35 -15.347994 0.004129 BFGS: 97 20:57:35 -15.347994 0.002077 BFGS: 98 20:57:35 -15.347994 0.002332 BFGS: 99 20:57:36 -15.347995 0.005812 BFGS: 100 20:57:36 -15.347995 0.003875 BFGS: 101 20:57:36 -15.347996 0.003786 BFGS: 102 20:57:36 -15.347997 0.006651 BFGS: 103 20:57:36 -15.347999 0.012603 BFGS: 104 20:57:36 -15.348000 0.003782 BFGS: 105 20:57:36 -15.348000 0.000387 BFGS: 106 20:57:36 -15.348000 0.000001 BFGS: 107 20:57:36 -15.348000 0.000000 Minimization converged after 107 steps. Maximum force component: 1.2420146392836775e-10 eV/Angstrom Maximum stress component: 6.677849437174731e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.32797059e-01] [4.72597431e-17 2.18432350e-16 4.67202941e-01] [6.66666667e-01 3.33333333e-01 8.66130393e-01] [6.66666667e-01 3.33333333e-01 8.00536274e-01] [3.33333333e-01 6.66666667e-01 1.99463726e-01] [3.33333333e-01 6.66666667e-01 1.33869607e-01]] cellpar = Cell([[6.5008898697640465, -6.814613338103018e-17, 1.21195631803274e-16], [-3.2504449348820232, 5.629935774420575, 5.264468621827192e-17], [4.385402496301017e-17, 1.3550548766659203e-15, 18.44677479689468]]) forces = [[-2.95267555e-28 -9.12353521e-27 -1.24201464e-10] [ 2.95267555e-28 9.12353521e-27 1.24201464e-10] [-2.95267555e-28 -9.12353521e-27 -1.24201464e-10] [ 2.95267555e-28 9.12353521e-27 1.24201464e-10] [-2.95267555e-28 -9.12353521e-27 -1.24201464e-10] [ 2.95267555e-28 9.12353521e-27 1.24201464e-10]] stress = [ 1.55301586e-43 1.55870068e-43 6.67784944e-13 1.95115494e-29 -1.03746645e-30 -3.03130191e-47] energy per atom = -2.557999990089478 =============================================== ==== 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 20:57:45 -15.100327 1.587673 BFGS: 1 20:57:45 -15.088490 1.946218 BFGS: 2 20:57:45 -15.157874 0.160979 BFGS: 3 20:57:45 -15.159058 0.131097 BFGS: 4 20:57:45 -15.161038 0.213918 BFGS: 5 20:57:45 -15.165706 0.352991 BFGS: 6 20:57:46 -15.176733 0.685371 BFGS: 7 20:57:46 -15.188759 0.847136 BFGS: 8 20:57:46 -15.202004 0.903241 BFGS: 9 20:57:46 -15.215892 0.891742 BFGS: 10 20:57:46 -15.229684 0.837469 BFGS: 11 20:57:46 -15.242717 0.760406 BFGS: 12 20:57:46 -15.254576 0.675989 BFGS: 13 20:57:46 -15.265111 0.594251 BFGS: 14 20:57:46 -15.274364 0.520408 BFGS: 15 20:57:47 -15.282466 0.456344 BFGS: 16 20:57:47 -15.289570 0.402004 BFGS: 17 20:57:47 -15.295821 0.356387 BFGS: 18 20:57:47 -15.301342 0.318153 BFGS: 19 20:57:47 -15.306237 0.285961 BFGS: 20 20:57:47 -15.310588 0.258630 BFGS: 21 20:57:47 -15.314467 0.235190 BFGS: 22 20:57:47 -15.317929 0.214878 BFGS: 23 20:57:47 -15.321024 0.197106 BFGS: 24 20:57:48 -15.323793 0.181418 BFGS: 25 20:57:48 -15.326274 0.167466 BFGS: 26 20:57:48 -15.328496 0.154975 BFGS: 27 20:57:48 -15.330488 0.143724 BFGS: 28 20:57:48 -15.332275 0.133539 BFGS: 29 20:57:48 -15.333878 0.124274 BFGS: 30 20:57:48 -15.335316 0.115809 BFGS: 31 20:57:48 -15.336606 0.108046 BFGS: 32 20:57:48 -15.337765 0.100901 BFGS: 33 20:57:49 -15.338805 0.094304 BFGS: 34 20:57:49 -15.339739 0.088195 BFGS: 35 20:57:49 -15.340577 0.082524 BFGS: 36 20:57:49 -15.341330 0.077246 BFGS: 37 20:57:49 -15.342007 0.072325 BFGS: 38 20:57:49 -15.342614 0.067728 BFGS: 39 20:57:49 -15.343160 0.063427 BFGS: 40 20:57:49 -15.343650 0.059397 BFGS: 41 20:57:49 -15.344091 0.055617 BFGS: 42 20:57:50 -15.344486 0.052067 BFGS: 43 20:57:50 -15.344842 0.048732 BFGS: 44 20:57:50 -15.345161 0.045596 BFGS: 45 20:57:50 -15.345448 0.042646 BFGS: 46 20:57:50 -15.345706 0.039870 BFGS: 47 20:57:50 -15.345938 0.037257 BFGS: 48 20:57:50 -15.346146 0.034798 BFGS: 49 20:57:50 -15.346333 0.032484 BFGS: 50 20:57:50 -15.346502 0.030307 BFGS: 51 20:57:50 -15.346653 0.028259 BFGS: 52 20:57:50 -15.346789 0.026330 BFGS: 53 20:57:51 -15.346911 0.024530 BFGS: 54 20:57:51 -15.347021 0.022791 BFGS: 55 20:57:51 -15.347119 0.021352 BFGS: 56 20:57:51 -15.347208 0.019158 BFGS: 57 20:57:51 -15.347287 0.021138 BFGS: 58 20:57:51 -15.347362 0.005080 BFGS: 59 20:57:51 -15.347419 0.027039 BFGS: 60 20:57:51 -15.347475 0.031377 BFGS: 61 20:57:51 -15.347525 0.033002 BFGS: 62 20:57:51 -15.347572 0.032859 BFGS: 63 20:57:52 -15.347615 0.031331 BFGS: 64 20:57:52 -15.347654 0.029000 BFGS: 65 20:57:52 -15.347690 0.026395 BFGS: 66 20:57:52 -15.347721 0.023765 BFGS: 67 20:57:52 -15.347750 0.021270 BFGS: 68 20:57:52 -15.347775 0.018930 BFGS: 69 20:57:52 -15.347798 0.016876 BFGS: 70 20:57:52 -15.347819 0.014754 BFGS: 71 20:57:52 -15.347837 0.014099 BFGS: 72 20:57:53 -15.347854 0.006862 BFGS: 73 20:57:53 -15.347864 0.024040 BFGS: 74 20:57:53 -15.347877 0.024270 BFGS: 75 20:57:53 -15.347891 0.019202 BFGS: 76 20:57:53 -15.347902 0.017268 BFGS: 77 20:57:53 -15.347913 0.012329 BFGS: 78 20:57:53 -15.347921 0.016981 BFGS: 79 20:57:53 -15.347930 0.009288 BFGS: 80 20:57:54 -15.347935 0.016489 BFGS: 81 20:57:54 -15.347942 0.015761 BFGS: 82 20:57:54 -15.347948 0.011468 BFGS: 83 20:57:54 -15.347953 0.012555 BFGS: 84 20:57:54 -15.347959 0.004685 BFGS: 85 20:57:54 -15.347962 0.014182 BFGS: 86 20:57:54 -15.347966 0.018130 BFGS: 87 20:57:54 -15.347968 0.026299 BFGS: 88 20:57:54 -15.347972 0.011488 BFGS: 89 20:57:55 -15.347975 0.000633 BFGS: 90 20:57:55 -15.347977 0.000039 BFGS: 91 20:57:55 -15.347979 0.006582 BFGS: 92 20:57:55 -15.347980 0.014439 BFGS: 93 20:57:55 -15.347981 0.009346 BFGS: 94 20:57:55 -15.347983 0.008344 BFGS: 95 20:57:55 -15.347985 0.004961 BFGS: 96 20:57:55 -15.347986 0.009161 BFGS: 97 20:57:55 -15.347988 0.005465 BFGS: 98 20:57:56 -15.347989 0.006695 BFGS: 99 20:57:56 -15.347990 0.001655 BFGS: 100 20:57:56 -15.347991 0.006147 BFGS: 101 20:57:56 -15.347992 0.013115 BFGS: 102 20:57:56 -15.347993 0.000698 BFGS: 103 20:57:56 -15.347997 0.003980 BFGS: 104 20:57:56 -15.348000 0.008230 BFGS: 105 20:57:56 -15.348000 0.000374 BFGS: 106 20:57:57 -15.348000 0.000002 BFGS: 107 20:57:57 -15.348000 0.000000 Minimization converged after 107 steps. Maximum force component: 1.3620563935982471e-10 eV/Angstrom Maximum stress component: 7.220728786254106e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.29461069e-01] [0.00000000e+00 7.44511949e-17 4.70538931e-01] [6.66666667e-01 3.33333333e-01 8.62794402e-01] [6.66666667e-01 3.33333333e-01 8.03872264e-01] [3.33333333e-01 6.66666667e-01 1.96127736e-01] [3.33333333e-01 6.66666667e-01 1.37205598e-01]] cellpar = Cell([[6.20499718079839, 4.592955653624623e-17, 2.455940222164456e-16], [-3.102498590399195, 5.373685188982229, 2.836740480389179e-16], [3.4539042121638764e-17, 1.6016570965974992e-15, 20.535574198447645]]) forces = [[ 2.29085989e-28 1.06232593e-26 1.36205639e-10] [-2.29085989e-28 -1.06232593e-26 -1.36205639e-10] [ 2.29085989e-28 1.06232593e-26 1.36205639e-10] [-2.29085989e-28 -1.06232593e-26 -1.36205639e-10] [ 2.29085989e-28 1.06232593e-26 1.36205639e-10] [-2.29085989e-28 -1.06232593e-26 -1.36205639e-10]] stress = [-8.91609594e-44 -8.99939354e-44 -7.22072879e-13 -2.45520199e-29 1.15425697e-30 3.92472020e-47] energy per atom = -2.5579999900894785 =============================================== 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