element(s): ['Ga'] AFLOW prototype label: A_oC8_63_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7917', '0.59708408', '0.58838251', '0.83822815', '0.82662815'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.33822815 0.32662815 0.25 ]] spacegroup = 63 cell = [[7.7917, 0, 0], [0, 4.6523, 0], [0, 0, 4.5845]] ========================================= Step Time Energy fmax BFGS: 0 15:49:59 -14.337832 0.959634 BFGS: 1 15:49:59 -14.445422 0.998126 BFGS: 2 15:49:59 -14.764613 1.083814 BFGS: 3 15:49:59 -15.019166 1.133008 BFGS: 4 15:49:59 -15.231159 1.155655 BFGS: 5 15:49:59 -15.412286 1.159062 BFGS: 6 15:49:59 -15.569044 1.148625 BFGS: 7 15:49:59 -15.705391 1.128516 BFGS: 8 15:50:00 -15.824109 1.102189 BFGS: 9 15:50:00 -15.927504 1.072623 BFGS: 10 15:50:00 -16.017757 1.042419 BFGS: 11 15:50:00 -16.097101 1.013807 BFGS: 12 15:50:00 -16.167874 1.046341 BFGS: 13 15:50:00 -16.232479 1.074362 BFGS: 14 15:50:00 -16.293241 1.090967 BFGS: 15 15:50:00 -16.352231 1.097566 BFGS: 16 15:50:00 -16.411107 1.095491 BFGS: 17 15:50:00 -16.471054 1.085921 BFGS: 18 15:50:00 -16.532817 1.069825 BFGS: 19 15:50:00 -16.596804 1.072232 BFGS: 20 15:50:01 -16.663183 1.077115 BFGS: 21 15:50:01 -16.731984 1.080293 BFGS: 22 15:50:01 -16.803156 1.081780 BFGS: 23 15:50:01 -16.876620 1.081584 BFGS: 24 15:50:01 -16.952292 1.079715 BFGS: 25 15:50:01 -17.030102 1.076191 BFGS: 26 15:50:01 -17.109999 1.071042 BFGS: 27 15:50:01 -17.191957 1.078753 BFGS: 28 15:50:01 -17.275972 1.084205 BFGS: 29 15:50:01 -17.362063 1.086083 BFGS: 30 15:50:01 -17.450269 1.084123 BFGS: 31 15:50:01 -17.540643 1.078134 BFGS: 32 15:50:02 -17.633253 1.067986 BFGS: 33 15:50:02 -17.728171 1.053609 BFGS: 34 15:50:02 -17.825474 1.034985 BFGS: 35 15:50:02 -17.925237 1.034221 BFGS: 36 15:50:02 -18.027528 1.063725 BFGS: 37 15:50:02 -18.132409 1.090852 BFGS: 38 15:50:02 -18.239909 1.115255 BFGS: 39 15:50:02 -18.350043 1.136544 BFGS: 40 15:50:02 -18.462793 1.154268 BFGS: 41 15:50:02 -18.578095 1.167912 BFGS: 42 15:50:02 -18.695832 1.176868 BFGS: 43 15:50:03 -18.815819 1.180418 BFGS: 44 15:50:03 -18.937782 1.177693 BFGS: 45 15:50:03 -19.061334 1.167625 BFGS: 46 15:50:03 -19.185941 1.148852 BFGS: 47 15:50:03 -19.310857 1.119649 BFGS: 48 15:50:03 -19.435076 1.077680 BFGS: 49 15:50:03 -19.557207 1.019702 BFGS: 50 15:50:03 -19.671815 0.943612 BFGS: 51 15:50:03 -19.776732 0.844794 BFGS: 52 15:50:03 -19.869506 0.917249 BFGS: 53 15:50:03 -19.947167 1.003451 BFGS: 54 15:50:03 -20.006885 1.094026 BFGS: 55 15:50:04 -20.039802 1.039298 BFGS: 56 15:50:04 -20.094692 0.877880 BFGS: 57 15:50:04 -20.129000 0.736812 BFGS: 58 15:50:04 -20.153387 0.620336 BFGS: 59 15:50:04 -20.174683 0.527446 BFGS: 60 15:50:04 -20.196767 0.558491 BFGS: 61 15:50:04 -20.220995 0.657366 BFGS: 62 15:50:04 -20.247543 0.748457 BFGS: 63 15:50:04 -20.276233 0.833398 BFGS: 64 15:50:04 -20.306833 0.913103 BFGS: 65 15:50:04 -20.339139 0.988042 BFGS: 66 15:50:04 -20.372990 1.058429 BFGS: 67 15:50:05 -20.408250 1.124194 BFGS: 68 15:50:05 -20.444810 1.185216 BFGS: 69 15:50:05 -20.482567 1.241262 BFGS: 70 15:50:05 -20.521414 1.292020 BFGS: 71 15:50:05 -20.561226 1.337158 BFGS: 72 15:50:05 -20.601862 1.376323 BFGS: 73 15:50:05 -20.643149 1.409181 BFGS: 74 15:50:05 -20.684891 1.435429 BFGS: 75 15:50:05 -20.726866 1.454831 BFGS: 76 15:50:05 -20.768836 1.467227 BFGS: 77 15:50:05 -20.810555 1.472526 BFGS: 78 15:50:06 -20.851779 1.470716 BFGS: 79 15:50:06 -20.892277 1.461846 BFGS: 80 15:50:06 -20.931841 1.446001 BFGS: 81 15:50:06 -20.970286 1.423253 BFGS: 82 15:50:06 -21.007453 1.393653 BFGS: 83 15:50:06 -21.043207 1.357163 BFGS: 84 15:50:06 -21.077434 1.313617 BFGS: 85 15:50:06 -21.110034 1.262659 BFGS: 86 15:50:06 -21.140925 1.203665 BFGS: 87 15:50:06 -21.170049 1.135625 BFGS: 88 15:50:06 -21.197380 1.056788 BFGS: 89 15:50:06 -21.222995 0.964310 BFGS: 90 15:50:07 -21.246088 0.858958 BFGS: 91 15:50:07 -21.267037 0.740165 BFGS: 92 15:50:07 -21.287471 0.605325 BFGS: 93 15:50:07 -21.310317 0.481892 BFGS: 94 15:50:07 -21.339850 0.456697 BFGS: 95 15:50:07 -21.381158 0.390909 BFGS: 96 15:50:07 -21.405809 0.332803 BFGS: 97 15:50:07 -21.423106 0.281506 BFGS: 98 15:50:07 -21.435812 0.231351 BFGS: 99 15:50:07 -21.444384 0.177045 BFGS: 100 15:50:07 -21.448425 0.129932 BFGS: 101 15:50:07 -21.450613 0.100896 BFGS: 102 15:50:08 -21.453401 0.062522 BFGS: 103 15:50:08 -21.455070 0.060317 BFGS: 104 15:50:08 -21.455916 0.026143 BFGS: 105 15:50:08 -21.456027 0.005059 BFGS: 106 15:50:08 -21.456036 0.001530 BFGS: 107 15:50:08 -21.456037 0.000472 BFGS: 108 15:50:08 -21.456037 0.000402 BFGS: 109 15:50:08 -21.456037 0.000277 BFGS: 110 15:50:08 -21.456037 0.000194 BFGS: 111 15:50:08 -21.456037 0.000083 BFGS: 112 15:50:08 -21.456037 0.000014 BFGS: 113 15:50:09 -21.456037 0.000001 BFGS: 114 15:50:09 -21.456037 0.000000 BFGS: 115 15:50:09 -21.456037 0.000000 BFGS: 116 15:50:09 -21.456037 0.000000 Minimization converged after 116 steps. Maximum force component: 2.8567847343576945e-09 eV/Angstrom Maximum stress component: 3.8991510368183185e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.36830823 0.25 0.25 ] [0.63169177 0.75 0.75 ] [0.63169177 0.25 0.25 ] [0.36830823 0.75 0.75 ] [0.86830823 0.75 0.25 ] [0.13169177 0.25 0.75 ] [0.13169177 0.75 0.25 ] [0.86830823 0.25 0.75 ]] cellpar = Cell([[10.644731544074732, -1.4867751936732192e-36, 0.0], [2.53825230374915e-36, 2.981321835938234, 0.0], [0.0, 0.0, 5.0049960324915235]]) forces = [[ 1.32904976e-09 -2.85678473e-09 1.23382678e-31] [-1.32904976e-09 2.85678473e-09 -1.23382678e-31] [-1.32904976e-09 -2.85678473e-09 1.23382678e-31] [ 1.32904976e-09 2.85678473e-09 -1.23382678e-31] [ 1.32904976e-09 -2.85678473e-09 2.46765356e-31] [-1.32904976e-09 2.85678473e-09 -2.46765356e-31] [-1.32904976e-09 -2.85678473e-09 0.00000000e+00] [ 1.32904976e-09 2.85678473e-09 0.00000000e+00]] stress = [ 3.89915104e-10 -9.31753506e-11 -6.07775465e-11 0.00000000e+00 0.00000000e+00 9.70994778e-35] energy per atom = -2.682004619260158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_63_g, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.