element(s): ['P'] AFLOW prototype label: A_tI4_139_e Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4848', '4.3092402', '0.10450128'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0. 0.10450128]] spacegroup = 139 cell = [[2.4848, 0, 0], [0, 2.4848, 0], [0, 0, 10.7076]] ========================================= Step Time Energy fmax BFGS: 0 17:11:25 94.376542 41.8180 BFGS: 1 17:11:25 86.436199 38.0114 BFGS: 2 17:11:25 81.681045 35.1862 BFGS: 3 17:11:25 76.900890 32.5532 BFGS: 4 17:11:25 72.433293 30.1281 BFGS: 5 17:11:25 68.271229 27.8928 BFGS: 6 17:11:25 64.401741 25.8301 BFGS: 7 17:11:25 60.804517 24.0085 BFGS: 8 17:11:25 57.445426 22.3903 BFGS: 9 17:11:25 54.298426 20.9323 BFGS: 10 17:11:25 51.347092 19.5821 BFGS: 11 17:11:25 48.576111 18.3294 BFGS: 12 17:11:25 45.973118 17.1652 BFGS: 13 17:11:25 43.527100 16.0815 BFGS: 14 17:11:25 41.227947 15.0710 BFGS: 15 17:11:25 39.066307 14.1271 BFGS: 16 17:11:25 37.033520 13.2440 BFGS: 17 17:11:25 35.121156 12.4374 BFGS: 18 17:11:25 33.322057 11.7121 BFGS: 19 17:11:25 31.630408 11.0775 BFGS: 20 17:11:25 30.038772 10.4977 BFGS: 21 17:11:25 28.538326 9.9543 BFGS: 22 17:11:25 27.120189 9.4442 BFGS: 23 17:11:25 25.777509 8.9644 BFGS: 24 17:11:25 24.504723 8.5123 BFGS: 25 17:11:25 23.297146 8.0856 BFGS: 26 17:11:25 22.150721 7.6824 BFGS: 27 17:11:25 21.061866 7.3007 BFGS: 28 17:11:25 20.027370 6.9390 BFGS: 29 17:11:25 19.044327 6.5957 BFGS: 30 17:11:25 18.110086 6.2696 BFGS: 31 17:11:25 17.222211 5.9593 BFGS: 32 17:11:25 16.378455 5.6639 BFGS: 33 17:11:25 15.576740 5.3821 BFGS: 34 17:11:25 14.815135 5.1132 BFGS: 35 17:11:25 14.090311 4.8797 BFGS: 36 17:11:25 13.397800 4.6592 BFGS: 37 17:11:25 12.736195 4.4485 BFGS: 38 17:11:25 12.104254 4.2468 BFGS: 39 17:11:25 11.500792 4.0536 BFGS: 40 17:11:25 10.924683 3.8685 BFGS: 41 17:11:25 10.374860 3.6908 BFGS: 42 17:11:25 9.850310 3.5202 BFGS: 43 17:11:25 9.350074 3.3562 BFGS: 44 17:11:25 8.873243 3.1986 BFGS: 45 17:11:25 8.418956 3.0468 BFGS: 46 17:11:25 7.986399 2.9006 BFGS: 47 17:11:25 7.574797 2.7597 BFGS: 48 17:11:25 7.183418 2.6237 BFGS: 49 17:11:25 6.811566 2.4925 BFGS: 50 17:11:25 6.458580 2.3658 BFGS: 51 17:11:25 6.123834 2.2434 BFGS: 52 17:11:25 5.806730 2.1250 BFGS: 53 17:11:25 5.506702 2.0105 BFGS: 54 17:11:25 5.223207 1.8996 BFGS: 55 17:11:25 4.955731 1.7923 BFGS: 56 17:11:25 4.703782 1.6883 BFGS: 57 17:11:25 4.466686 1.5977 BFGS: 58 17:11:25 4.242323 1.5257 BFGS: 59 17:11:25 4.030135 1.4560 BFGS: 60 17:11:25 3.829580 1.3918 BFGS: 61 17:11:25 3.638074 1.3404 BFGS: 62 17:11:25 3.453874 1.2908 BFGS: 63 17:11:26 3.276718 1.2428 BFGS: 64 17:11:26 3.106360 1.1964 BFGS: 65 17:11:26 2.942566 1.1514 BFGS: 66 17:11:26 2.785115 1.1078 BFGS: 67 17:11:26 2.633796 1.0656 BFGS: 68 17:11:26 2.488410 1.0246 BFGS: 69 17:11:26 2.348767 0.9848 BFGS: 70 17:11:26 2.214688 0.9463 BFGS: 71 17:11:26 2.086001 0.9088 BFGS: 72 17:11:26 1.962544 0.8724 BFGS: 73 17:11:26 1.844160 0.8371 BFGS: 74 17:11:26 1.730702 0.8027 BFGS: 75 17:11:26 1.622029 0.7693 BFGS: 76 17:11:26 1.518006 0.7367 BFGS: 77 17:11:26 1.418505 0.7051 BFGS: 78 17:11:26 1.323376 0.6754 BFGS: 79 17:11:26 1.232383 0.6480 BFGS: 80 17:11:26 1.145516 0.6212 BFGS: 81 17:11:26 1.062664 0.5951 BFGS: 82 17:11:26 0.983719 0.5696 BFGS: 83 17:11:26 0.908577 0.5447 BFGS: 84 17:11:26 0.837140 0.5205 BFGS: 85 17:11:26 0.769311 0.4967 BFGS: 86 17:11:26 0.704999 0.4735 BFGS: 87 17:11:26 0.644114 0.4509 BFGS: 88 17:11:26 0.586570 0.4287 BFGS: 89 17:11:26 0.532285 0.4070 BFGS: 90 17:11:26 0.481177 0.3859 BFGS: 91 17:11:26 0.433168 0.3651 BFGS: 92 17:11:26 0.388182 0.3448 BFGS: 93 17:11:26 0.346146 0.3250 BFGS: 94 17:11:26 0.306988 0.3056 BFGS: 95 17:11:26 0.270637 0.2866 BFGS: 96 17:11:26 0.237025 0.2679 BFGS: 97 17:11:26 0.206085 0.2497 BFGS: 98 17:11:26 0.177751 0.2318 BFGS: 99 17:11:26 0.151959 0.2144 BFGS: 100 17:11:26 0.128644 0.1972 BFGS: 101 17:11:26 0.107744 0.1804 BFGS: 102 17:11:26 0.089195 0.1639 BFGS: 103 17:11:26 0.072935 0.1478 BFGS: 104 17:11:26 0.058846 0.1320 BFGS: 105 17:11:26 0.046428 0.1164 BFGS: 106 17:11:26 0.035547 0.1012 BFGS: 107 17:11:26 0.026173 0.0863 BFGS: 108 17:11:26 0.018278 0.0717 BFGS: 109 17:11:26 0.011833 0.0573 BFGS: 110 17:11:26 0.006812 0.0432 BFGS: 111 17:11:26 0.003187 0.0294 BFGS: 112 17:11:26 0.000932 0.0158 BFGS: 113 17:11:26 0.000023 0.0025 BFGS: 114 17:11:26 0.000000 0.0000 BFGS: 115 17:11:26 0.000000 0.0000 BFGS: 116 17:11:26 -0.000000 0.0000 Minimization converged after 116 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0161622662460259e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 1.40579793e-01] [0.00000000e+00 1.60045605e-16 8.59420207e-01] [5.00000000e-01 5.00000000e-01 6.40579793e-01] [5.00000000e-01 5.00000000e-01 3.59420207e-01]] cellpar = Cell([[5.9999999999979625, 3.7801257909228226e-35, 6.5974441568475825e-28], [-6.03843844802577e-35, 5.999999999997962, -7.547690392343447e-17], [2.6193083802562088e-27, -1.4673763094567043e-15, 22.795146848721217]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.01616227e-14 -1.01616227e-14 -5.08066123e-47 -2.96949193e-31 1.16763553e-42 6.22136335e-58] energy per atom = -8.881784197001252e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0