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: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== 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 09:04:28 -32.109918 7.241248 BFGS: 1 09:04:28 -35.143292 6.530138 BFGS: 2 09:04:28 -37.707857 5.067849 BFGS: 3 09:04:28 -39.514728 3.314136 BFGS: 4 09:04:28 -40.768011 2.628993 BFGS: 5 09:04:28 -41.666797 1.476516 BFGS: 6 09:04:28 -42.070279 1.042092 BFGS: 7 09:04:28 -42.214393 0.880435 BFGS: 8 09:04:28 -42.388524 1.058090 BFGS: 9 09:04:28 -42.515458 1.144136 BFGS: 10 09:04:28 -42.629190 1.150316 BFGS: 11 09:04:28 -42.739019 1.108773 BFGS: 12 09:04:28 -42.842837 1.046482 BFGS: 13 09:04:28 -42.936697 0.981119 BFGS: 14 09:04:28 -43.020171 0.917209 BFGS: 15 09:04:28 -43.096158 0.852501 BFGS: 16 09:04:28 -43.167116 0.784059 BFGS: 17 09:04:28 -43.233702 0.764447 BFGS: 18 09:04:28 -43.295474 0.816216 BFGS: 19 09:04:28 -43.351828 0.852542 BFGS: 20 09:04:28 -43.402595 0.877577 BFGS: 21 09:04:28 -43.448483 0.911898 BFGS: 22 09:04:28 -43.489455 0.940793 BFGS: 23 09:04:28 -43.526495 0.928036 BFGS: 24 09:04:28 -43.562788 0.865343 BFGS: 25 09:04:28 -43.600854 0.781045 BFGS: 26 09:04:28 -43.639049 0.699760 BFGS: 27 09:04:28 -43.672224 0.617334 BFGS: 28 09:04:28 -43.709872 0.638704 BFGS: 29 09:04:28 -43.753240 0.666608 BFGS: 30 09:04:28 -43.799595 0.669749 BFGS: 31 09:04:28 -43.846575 0.669335 BFGS: 32 09:04:28 -43.894554 0.643910 BFGS: 33 09:04:28 -43.944495 0.598346 BFGS: 34 09:04:28 -43.995332 0.620353 BFGS: 35 09:04:28 -44.042477 0.606296 BFGS: 36 09:04:28 -44.083072 0.576861 BFGS: 37 09:04:28 -44.119668 0.556292 BFGS: 38 09:04:28 -44.153383 0.541485 BFGS: 39 09:04:28 -44.184040 0.517207 BFGS: 40 09:04:28 -44.212938 0.499071 BFGS: 41 09:04:28 -44.241671 0.497917 BFGS: 42 09:04:28 -44.274285 0.520407 BFGS: 43 09:04:28 -44.324649 0.560617 BFGS: 44 09:04:28 -44.410504 0.596977 BFGS: 45 09:04:28 -44.516451 0.757965 BFGS: 46 09:04:29 -44.619916 0.870311 BFGS: 47 09:04:29 -44.719395 0.948637 BFGS: 48 09:04:29 -44.817567 1.020663 BFGS: 49 09:04:29 -44.914537 1.082061 BFGS: 50 09:04:29 -45.011472 1.135560 BFGS: 51 09:04:29 -45.108627 1.180759 BFGS: 52 09:04:29 -45.206161 1.218062 BFGS: 53 09:04:29 -45.303947 1.247250 BFGS: 54 09:04:29 -45.401541 1.266692 BFGS: 55 09:04:29 -45.495831 1.266909 BFGS: 56 09:04:29 -45.583952 1.238775 BFGS: 57 09:04:29 -45.667612 1.190367 BFGS: 58 09:04:29 -45.747340 1.176860 BFGS: 59 09:04:29 -45.822270 1.232582 BFGS: 60 09:04:29 -45.891625 1.278888 BFGS: 61 09:04:29 -45.955071 1.313465 BFGS: 62 09:04:29 -46.012766 1.334555 BFGS: 63 09:04:29 -46.065414 1.340304 BFGS: 64 09:04:29 -46.114429 1.328237 BFGS: 65 09:04:29 -46.162050 1.294377 BFGS: 66 09:04:29 -46.211189 1.231973 BFGS: 67 09:04:29 -46.264613 1.129660 BFGS: 68 09:04:29 -46.304060 1.030673 BFGS: 69 09:04:29 -46.338977 0.930381 BFGS: 70 09:04:29 -46.371734 0.856082 BFGS: 71 09:04:29 -46.409694 0.710200 BFGS: 72 09:04:29 -46.440131 0.622112 BFGS: 73 09:04:29 -46.474893 0.633751 BFGS: 74 09:04:29 -46.506360 0.580418 BFGS: 75 09:04:29 -46.541180 0.551081 BFGS: 76 09:04:29 -46.580532 0.554781 BFGS: 77 09:04:29 -46.625793 0.545500 BFGS: 78 09:04:29 -46.678162 0.509954 BFGS: 79 09:04:29 -46.725407 0.446085 BFGS: 80 09:04:29 -46.758829 0.367777 BFGS: 81 09:04:29 -46.783471 0.307335 BFGS: 82 09:04:29 -46.800908 0.206431 BFGS: 83 09:04:29 -46.808580 0.116266 BFGS: 84 09:04:29 -46.812035 0.117495 BFGS: 85 09:04:29 -46.815014 0.129425 BFGS: 86 09:04:29 -46.819156 0.174471 BFGS: 87 09:04:29 -46.825369 0.218451 BFGS: 88 09:04:29 -46.831316 0.217348 BFGS: 89 09:04:29 -46.834651 0.166984 BFGS: 90 09:04:29 -46.836051 0.109940 BFGS: 91 09:04:29 -46.836784 0.062715 BFGS: 92 09:04:29 -46.837208 0.033291 BFGS: 93 09:04:29 -46.837398 0.032717 BFGS: 94 09:04:29 -46.837498 0.031403 BFGS: 95 09:04:29 -46.837608 0.027798 BFGS: 96 09:04:29 -46.837754 0.022351 BFGS: 97 09:04:29 -46.837897 0.027804 BFGS: 98 09:04:29 -46.837986 0.020892 BFGS: 99 09:04:29 -46.838020 0.011193 BFGS: 100 09:04:29 -46.838031 0.006492 BFGS: 101 09:04:29 -46.838034 0.005401 BFGS: 102 09:04:29 -46.838035 0.004999 BFGS: 103 09:04:29 -46.838037 0.004565 BFGS: 104 09:04:29 -46.838040 0.003857 BFGS: 105 09:04:29 -46.838045 0.005099 BFGS: 106 09:04:29 -46.838048 0.004400 BFGS: 107 09:04:29 -46.838050 0.001919 BFGS: 108 09:04:29 -46.838050 0.001453 BFGS: 109 09:04:29 -46.838050 0.001377 BFGS: 110 09:04:29 -46.838050 0.001253 BFGS: 111 09:04:29 -46.838050 0.001651 BFGS: 112 09:04:29 -46.838051 0.002110 BFGS: 113 09:04:29 -46.838051 0.001786 BFGS: 114 09:04:29 -46.838051 0.000782 BFGS: 115 09:04:29 -46.838051 0.000131 BFGS: 116 09:04:29 -46.838051 0.000029 BFGS: 117 09:04:29 -46.838051 0.000012 BFGS: 118 09:04:29 -46.838051 0.000003 BFGS: 119 09:04:29 -46.838051 0.000001 BFGS: 120 09:04:29 -46.838051 0.000000 BFGS: 121 09:04:29 -46.838051 0.000000 BFGS: 122 09:04:29 -46.838051 0.000000 BFGS: 123 09:04:29 -46.838051 0.000000 BFGS: 124 09:04:29 -46.838051 0.000000 Minimization converged after 124 steps. Maximum force component: 3.193086115164253e-09 eV/Angstrom Maximum stress component: 7.976668676217399e-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] [0.00000000e+00 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] [6.00830496e-12 3.07011505e-01 3.13085349e-01] [6.01030337e-12 1.92988495e-01 8.13085349e-01] [1.00000000e+00 6.92988495e-01 6.86914651e-01]] cellpar = Cell([[3.241629883857463, -5.776731304327514e-19, -0.4705457648760128], [1.0212955324624263e-18, 9.93368181476063, -3.4412468494792907e-18], [0.75688009818611, -1.9877188134142405e-18, 5.214211513529991]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.33778732e-09 7.49968507e-10 3.61426996e-10] [-1.33778732e-09 7.49968507e-10 -3.61426996e-10] [-1.33778732e-09 -7.49968507e-10 -3.61426996e-10] [ 1.33778732e-09 -7.49968507e-10 3.61426996e-10] [-2.55768819e-09 9.75115637e-10 3.19308612e-09] [ 2.55768819e-09 9.75115637e-10 -3.19308612e-09] [ 2.55768819e-09 -9.75115637e-10 -3.19308612e-09] [-2.55768819e-09 -9.75115637e-10 3.19308612e-09] [-1.07390387e-09 -8.58597166e-10 4.57920628e-10] [ 1.07390387e-09 -8.58597166e-10 -4.57920628e-10] [ 1.07390387e-09 8.58597166e-10 -4.57920628e-10] [-1.07390387e-09 8.58597166e-10 4.57920628e-10]] stress = [ 1.41970331e-11 -1.63401377e-11 2.31233896e-11 2.68899496e-27 -7.97666868e-11 -9.26053984e-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.