element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 14:58:51 -9.175156 0.611446 BFGS: 1 14:58:51 -9.181531 0.605556 BFGS: 2 14:58:51 -9.217109 0.592890 BFGS: 3 14:58:51 -9.251757 0.554913 BFGS: 4 14:58:52 -9.283143 0.509028 BFGS: 5 14:58:52 -9.311342 0.465721 BFGS: 6 14:58:52 -9.336579 0.424881 BFGS: 7 14:58:52 -9.359069 0.386396 BFGS: 8 14:58:52 -9.379017 0.350151 BFGS: 9 14:58:52 -9.396614 0.316035 BFGS: 10 14:58:52 -9.412043 0.283937 BFGS: 11 14:58:52 -9.425476 0.253745 BFGS: 12 14:58:53 -9.437076 0.225355 BFGS: 13 14:58:53 -9.446998 0.198661 BFGS: 14 14:58:53 -9.455393 0.173561 BFGS: 15 14:58:53 -9.462403 0.149959 BFGS: 16 14:58:53 -9.468173 0.127760 BFGS: 17 14:58:53 -9.472846 0.113205 BFGS: 18 14:58:53 -9.476577 0.117491 BFGS: 19 14:58:53 -9.479540 0.120507 BFGS: 20 14:58:53 -9.481949 0.122134 BFGS: 21 14:58:54 -9.484087 0.122139 BFGS: 22 14:58:54 -9.486322 0.120130 BFGS: 23 14:58:54 -9.489077 0.115546 BFGS: 24 14:58:54 -9.492770 0.107574 BFGS: 25 14:58:54 -9.497858 0.118670 BFGS: 26 14:58:54 -9.505038 0.129974 BFGS: 27 14:58:54 -9.515519 0.140277 BFGS: 28 14:58:54 -9.521394 0.134116 BFGS: 29 14:58:55 -9.524325 0.125515 BFGS: 30 14:58:55 -9.526037 0.116156 BFGS: 31 14:58:55 -9.526817 0.110139 BFGS: 32 14:58:55 -9.528353 0.099940 BFGS: 33 14:58:55 -9.531624 0.079641 BFGS: 34 14:58:55 -9.536757 0.073381 BFGS: 35 14:58:55 -9.543095 0.069376 BFGS: 36 14:58:55 -9.548257 0.054020 BFGS: 37 14:58:55 -9.551641 0.034839 BFGS: 38 14:58:56 -9.554037 0.094037 BFGS: 39 14:58:56 -9.557046 0.185528 BFGS: 40 14:58:56 -9.579192 0.214403 BFGS: 41 14:58:56 -9.587332 0.105121 BFGS: 42 14:58:56 -9.589602 0.106409 BFGS: 43 14:58:56 -9.595171 0.107898 BFGS: 44 14:58:56 -9.598870 0.104235 BFGS: 45 14:58:56 -9.601776 0.092689 BFGS: 46 14:58:56 -9.604227 0.079475 BFGS: 47 14:58:57 -9.606271 0.069049 BFGS: 48 14:58:57 -9.607376 0.069619 BFGS: 49 14:58:57 -9.608672 0.070726 BFGS: 50 14:58:57 -9.610864 0.076392 BFGS: 51 14:58:57 -9.615573 0.083077 BFGS: 52 14:58:57 -9.623927 0.081570 BFGS: 53 14:58:57 -9.631340 0.075809 BFGS: 54 14:58:57 -9.638283 0.052267 BFGS: 55 14:58:58 -9.640200 0.026639 BFGS: 56 14:58:58 -9.640502 0.021176 BFGS: 57 14:58:58 -9.640903 0.014703 BFGS: 58 14:58:58 -9.641474 0.012352 BFGS: 59 14:58:58 -9.642045 0.022501 BFGS: 60 14:58:58 -9.642498 0.016650 BFGS: 61 14:58:58 -9.641396 0.044174 BFGS: 62 14:58:58 -9.642950 0.020972 BFGS: 63 14:58:58 -9.642987 0.020220 BFGS: 64 14:58:59 -9.643633 0.008552 BFGS: 65 14:58:59 -9.643689 0.005381 BFGS: 66 14:58:59 -9.643721 0.002188 BFGS: 67 14:58:59 -9.643721 0.001984 BFGS: 68 14:58:59 -9.643722 0.001860 BFGS: 69 14:58:59 -9.643722 0.001806 BFGS: 70 14:58:59 -9.643723 0.001687 BFGS: 71 14:58:59 -9.643724 0.001259 BFGS: 72 14:59:00 -9.643726 0.000555 BFGS: 73 14:59:00 -9.643726 0.000213 BFGS: 74 14:59:00 -9.643726 0.000063 BFGS: 75 14:59:00 -9.643726 0.000006 BFGS: 76 14:59:00 -9.643726 0.000000 BFGS: 77 14:59:00 -9.643726 0.000000 Minimization converged after 77 steps. Maximum force component: 3.1005048185990536e-09 eV/Angstrom Maximum stress component: 3.3887722700665793e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 6.91968700e-52 0.00000000e+00] [2.50000000e-01 3.17026190e-01 6.88112365e-01] [2.50000000e-01 6.82973810e-01 6.88112365e-01] [7.50000000e-01 3.17026190e-01 3.11887635e-01] [7.50000000e-01 6.82973810e-01 3.11887635e-01]] cellpar = Cell([[5.603520579757049, 3.9389639197199123e-35, 0.0], [2.8203791578719167e-35, 7.725102913889461, 0.0], [0.0, 0.0, 2.8880631494759137]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.13197187e-44 3.10050482e-09 -2.84085323e-09] [ 1.29503857e-32 -3.10050482e-09 -2.84085323e-09] [ 8.63359046e-33 3.10050482e-09 2.84085323e-09] [-1.13197187e-44 -3.10050482e-09 2.84085323e-09]] stress = [ 2.40677229e-10 2.29414035e-10 3.38877227e-10 0.00000000e+00 0.00000000e+00 -8.89826297e-36] energy per atom = -1.6072877192256876 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0