element(s): ['Ag', 'O'] AFLOW prototype label: A3B4_mP14_14_ae_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9032', '1.5834293', '0.97636875', '142.9688', '0.71032317', '0.64231624', '0.7602652', '0.52075613', '0.54790584', '0.29360513', '0.95922635', '0.81066349', '0.78473'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.28967683 0.64231624 0.95005797] [0.47924387 0.54790584 0.227151 ] [0.04077365 0.81066349 0.17449635]] spacegroup = 14 cell = [[3.7073, 0, 0], [0, 9.3473, 0], [1.6341626024692, 0, 5.527182851932]] ========================================= Step Time Energy fmax BFGS: 0 20:57:43 -32.109918 7.241248 BFGS: 1 20:57:43 -35.143292 6.530138 BFGS: 2 20:57:43 -37.707857 5.067849 BFGS: 3 20:57:43 -39.514728 3.314136 BFGS: 4 20:57:43 -40.768011 2.628993 BFGS: 5 20:57:43 -41.666797 1.476516 BFGS: 6 20:57:43 -42.070279 1.042092 BFGS: 7 20:57:43 -42.214393 0.880435 BFGS: 8 20:57:43 -42.388524 1.058090 BFGS: 9 20:57:43 -42.515458 1.144136 BFGS: 10 20:57:43 -42.629190 1.150316 BFGS: 11 20:57:43 -42.739019 1.108773 BFGS: 12 20:57:43 -42.842837 1.046482 BFGS: 13 20:57:43 -42.936697 0.981119 BFGS: 14 20:57:44 -43.020171 0.917209 BFGS: 15 20:57:44 -43.096158 0.852502 BFGS: 16 20:57:44 -43.167116 0.784059 BFGS: 17 20:57:44 -43.233702 0.764447 BFGS: 18 20:57:44 -43.295474 0.816217 BFGS: 19 20:57:44 -43.351828 0.852542 BFGS: 20 20:57:44 -43.402595 0.877577 BFGS: 21 20:57:44 -43.448483 0.911898 BFGS: 22 20:57:44 -43.489455 0.940794 BFGS: 23 20:57:44 -43.526496 0.928036 BFGS: 24 20:57:44 -43.562788 0.865343 BFGS: 25 20:57:44 -43.600854 0.781045 BFGS: 26 20:57:44 -43.639050 0.699760 BFGS: 27 20:57:44 -43.672224 0.617334 BFGS: 28 20:57:44 -43.709872 0.638704 BFGS: 29 20:57:45 -43.753240 0.666608 BFGS: 30 20:57:45 -43.799595 0.669749 BFGS: 31 20:57:45 -43.846575 0.669335 BFGS: 32 20:57:45 -43.894554 0.643910 BFGS: 33 20:57:45 -43.944495 0.598346 BFGS: 34 20:57:45 -43.995332 0.620353 BFGS: 35 20:57:45 -44.042477 0.606296 BFGS: 36 20:57:45 -44.083072 0.576861 BFGS: 37 20:57:45 -44.119668 0.556292 BFGS: 38 20:57:45 -44.153383 0.541485 BFGS: 39 20:57:45 -44.184040 0.517207 BFGS: 40 20:57:45 -44.212938 0.499071 BFGS: 41 20:57:45 -44.241671 0.497917 BFGS: 42 20:57:45 -44.274285 0.520407 BFGS: 43 20:57:46 -44.324649 0.560617 BFGS: 44 20:57:46 -44.410504 0.596977 BFGS: 45 20:57:46 -44.516451 0.757964 BFGS: 46 20:57:46 -44.619915 0.870311 BFGS: 47 20:57:46 -44.719395 0.948637 BFGS: 48 20:57:46 -44.817566 1.020663 BFGS: 49 20:57:46 -44.914537 1.082062 BFGS: 50 20:57:46 -45.011472 1.135561 BFGS: 51 20:57:46 -45.108626 1.180761 BFGS: 52 20:57:46 -45.206161 1.218064 BFGS: 53 20:57:46 -45.303946 1.247253 BFGS: 54 20:57:46 -45.401540 1.266695 BFGS: 55 20:57:46 -45.495831 1.266912 BFGS: 56 20:57:47 -45.583951 1.238778 BFGS: 57 20:57:47 -45.667612 1.190370 BFGS: 58 20:57:47 -45.747340 1.176867 BFGS: 59 20:57:47 -45.822269 1.232589 BFGS: 60 20:57:47 -45.891624 1.278893 BFGS: 61 20:57:47 -45.955071 1.313469 BFGS: 62 20:57:47 -46.012765 1.334557 BFGS: 63 20:57:47 -46.065413 1.340306 BFGS: 64 20:57:47 -46.114429 1.328237 BFGS: 65 20:57:47 -46.162050 1.294375 BFGS: 66 20:57:47 -46.211189 1.231969 BFGS: 67 20:57:47 -46.264612 1.129656 BFGS: 68 20:57:47 -46.304059 1.030670 BFGS: 69 20:57:47 -46.338976 0.930379 BFGS: 70 20:57:47 -46.371733 0.856073 BFGS: 71 20:57:47 -46.409692 0.710209 BFGS: 72 20:57:48 -46.440129 0.622121 BFGS: 73 20:57:48 -46.474892 0.633749 BFGS: 74 20:57:48 -46.506358 0.580413 BFGS: 75 20:57:48 -46.541177 0.551086 BFGS: 76 20:57:48 -46.580529 0.554787 BFGS: 77 20:57:48 -46.625790 0.545507 BFGS: 78 20:57:48 -46.678159 0.509963 BFGS: 79 20:57:48 -46.725404 0.446096 BFGS: 80 20:57:48 -46.758827 0.367788 BFGS: 81 20:57:48 -46.783469 0.307335 BFGS: 82 20:57:48 -46.800907 0.206434 BFGS: 83 20:57:48 -46.808579 0.116264 BFGS: 84 20:57:48 -46.812034 0.117492 BFGS: 85 20:57:48 -46.815014 0.129427 BFGS: 86 20:57:48 -46.819155 0.174475 BFGS: 87 20:57:48 -46.825369 0.218458 BFGS: 88 20:57:48 -46.831315 0.217357 BFGS: 89 20:57:49 -46.834650 0.166992 BFGS: 90 20:57:49 -46.836051 0.109946 BFGS: 91 20:57:49 -46.836784 0.062717 BFGS: 92 20:57:49 -46.837208 0.033292 BFGS: 93 20:57:49 -46.837398 0.032718 BFGS: 94 20:57:49 -46.837498 0.031403 BFGS: 95 20:57:49 -46.837608 0.027798 BFGS: 96 20:57:49 -46.837754 0.022351 BFGS: 97 20:57:49 -46.837897 0.027804 BFGS: 98 20:57:49 -46.837986 0.020892 BFGS: 99 20:57:49 -46.838020 0.011192 BFGS: 100 20:57:49 -46.838031 0.006492 BFGS: 101 20:57:49 -46.838034 0.005402 BFGS: 102 20:57:49 -46.838035 0.005000 BFGS: 103 20:57:49 -46.838037 0.004566 BFGS: 104 20:57:49 -46.838040 0.003858 BFGS: 105 20:57:49 -46.838045 0.005100 BFGS: 106 20:57:50 -46.838048 0.004400 BFGS: 107 20:57:50 -46.838050 0.001919 BFGS: 108 20:57:50 -46.838050 0.001453 BFGS: 109 20:57:50 -46.838050 0.001377 BFGS: 110 20:57:50 -46.838050 0.001253 BFGS: 111 20:57:50 -46.838050 0.001652 BFGS: 112 20:57:50 -46.838051 0.002110 BFGS: 113 20:57:50 -46.838051 0.001787 BFGS: 114 20:57:50 -46.838051 0.000782 BFGS: 115 20:57:50 -46.838051 0.000131 BFGS: 116 20:57:50 -46.838051 0.000029 BFGS: 117 20:57:50 -46.838051 0.000012 BFGS: 118 20:57:50 -46.838051 0.000003 BFGS: 119 20:57:50 -46.838051 0.000001 BFGS: 120 20:57:50 -46.838051 0.000000 BFGS: 121 20:57:50 -46.838051 0.000000 BFGS: 122 20:57:51 -46.838051 0.000000 BFGS: 123 20:57:51 -46.838051 0.000000 BFGS: 124 20:57:51 -46.838051 0.000000 Minimization converged after 124 steps. Maximum force component: 3.192746955704706e-09 eV/Angstrom Maximum stress component: 7.975762319920266e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.88491535e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.81025793e-01 9.92142522e-01] [5.00000000e-01 1.81025793e-01 5.07857478e-01] [5.00000000e-01 3.18974207e-01 7.85747849e-03] [5.00000000e-01 8.18974207e-01 4.92142522e-01] [5.00000000e-01 5.01667501e-01 2.36893424e-01] [5.00000000e-01 1.66750080e-03 2.63106576e-01] [5.00000000e-01 4.98332499e-01 7.63106576e-01] [5.00000000e-01 9.98332499e-01 7.36893424e-01] [1.00000000e+00 8.07011505e-01 1.86914651e-01] [6.00586247e-12 3.07011505e-01 3.13085349e-01] [6.00830496e-12 1.92988495e-01 8.13085349e-01] [1.00000000e+00 6.92988495e-01 6.86914651e-01]] cellpar = Cell([[3.241629888317636, 1.110142483771069e-18, -0.47054573414951606], [-7.942573670716354e-19, 9.933681814760654, -9.256125833789398e-18], [0.7568800487620622, -3.842495519821048e-18, 5.21421152070422]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.33764568e-09 7.49933504e-10 3.61453090e-10] [-1.33764568e-09 7.49933504e-10 -3.61453090e-10] [-1.33764568e-09 -7.49933504e-10 -3.61453090e-10] [ 1.33764568e-09 -7.49933504e-10 3.61453090e-10] [-2.55739283e-09 9.75235670e-10 3.19274696e-09] [ 2.55739283e-09 9.75235670e-10 -3.19274696e-09] [ 2.55739283e-09 -9.75235670e-10 -3.19274696e-09] [-2.55739283e-09 -9.75235670e-10 3.19274696e-09] [-1.07379766e-09 -8.58548344e-10 4.57921229e-10] [ 1.07379766e-09 -8.58548344e-10 -4.57921229e-10] [ 1.07379766e-09 8.58548344e-10 -4.57921229e-10] [-1.07379766e-09 8.58548344e-10 4.57921229e-10]] stress = [ 1.41943417e-11 -1.63400839e-11 2.31237700e-11 -2.68698991e-27 -7.97576232e-11 9.25585657e-27] energy per atom = -3.3455750886527142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_mP14_14_ae_2e, while relaxed is A3B4_oP14_55_ah_gh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.