element(s): ['P'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4783467', '2.6477103', '0.7708377'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0. 0.2708377]] spacegroup = 166 cell = [[3.4783, 0, 0], [-1.73915, 3.0122961619834, 0], [0, 0, 9.2097]] ========================================= Step Time Energy fmax BFGS: 0 16:07:34 7.921736 9.123792 BFGS: 1 16:07:34 6.201449 8.386719 BFGS: 2 16:07:34 4.601489 7.671464 BFGS: 3 16:07:34 3.233159 7.034370 BFGS: 4 16:07:34 2.068694 6.603433 BFGS: 5 16:07:34 1.057288 6.285732 BFGS: 6 16:07:34 0.164553 5.982033 BFGS: 7 16:07:34 -0.634147 5.687761 BFGS: 8 16:07:34 -1.354436 5.403626 BFGS: 9 16:07:34 -2.008012 5.129785 BFGS: 10 16:07:34 -2.603869 4.866147 BFGS: 11 16:07:34 -3.149083 4.612438 BFGS: 12 16:07:34 -3.649331 4.368287 BFGS: 13 16:07:34 -4.109250 4.133236 BFGS: 14 16:07:34 -4.532677 3.906797 BFGS: 15 16:07:34 -4.922837 3.688476 BFGS: 16 16:07:34 -5.282463 3.477770 BFGS: 17 16:07:34 -5.613899 3.274204 BFGS: 18 16:07:34 -5.919170 3.077263 BFGS: 19 16:07:34 -6.200036 2.886379 BFGS: 20 16:07:34 -6.458073 2.702855 BFGS: 21 16:07:34 -6.694811 2.528832 BFGS: 22 16:07:34 -6.911643 2.363845 BFGS: 23 16:07:34 -7.109859 2.207426 BFGS: 24 16:07:34 -7.290657 2.059102 BFGS: 25 16:07:34 -7.455153 1.918415 BFGS: 26 16:07:34 -7.604389 1.784929 BFGS: 27 16:07:34 -7.739345 1.658213 BFGS: 28 16:07:34 -7.860940 1.537861 BFGS: 29 16:07:34 -7.970040 1.423486 BFGS: 30 16:07:34 -8.067466 1.314726 BFGS: 31 16:07:34 -8.153995 1.211237 BFGS: 32 16:07:34 -8.230369 1.112706 BFGS: 33 16:07:34 -8.297299 1.018845 BFGS: 34 16:07:34 -8.355472 0.929401 BFGS: 35 16:07:34 -8.405556 0.844153 BFGS: 36 16:07:34 -8.448211 0.762915 BFGS: 37 16:07:34 -8.484097 0.685552 BFGS: 38 16:07:34 -8.513887 0.611983 BFGS: 39 16:07:34 -8.538285 0.542195 BFGS: 40 16:07:34 -8.558049 0.476247 BFGS: 41 16:07:34 -8.574017 0.414316 BFGS: 42 16:07:34 -8.587141 0.370984 BFGS: 43 16:07:34 -8.598489 0.424688 BFGS: 44 16:07:34 -8.609182 0.474488 BFGS: 45 16:07:34 -8.620221 0.520521 BFGS: 46 16:07:34 -8.632318 0.563158 BFGS: 47 16:07:34 -8.645857 0.602922 BFGS: 48 16:07:34 -8.660977 0.640359 BFGS: 49 16:07:35 -8.677669 0.675975 BFGS: 50 16:07:35 -8.695853 0.710204 BFGS: 51 16:07:35 -8.715416 0.743381 BFGS: 52 16:07:35 -8.736238 0.775799 BFGS: 53 16:07:35 -8.758203 0.807669 BFGS: 54 16:07:35 -8.781202 0.839169 BFGS: 55 16:07:35 -8.805136 0.870424 BFGS: 56 16:07:35 -8.829916 0.901546 BFGS: 57 16:07:35 -8.855466 0.932602 BFGS: 58 16:07:35 -8.881716 0.963653 BFGS: 59 16:07:35 -8.908606 0.994738 BFGS: 60 16:07:35 -8.936083 1.025873 BFGS: 61 16:07:35 -8.964102 1.057073 BFGS: 62 16:07:35 -8.992619 1.088345 BFGS: 63 16:07:35 -9.021599 1.119672 BFGS: 64 16:07:35 -9.051008 1.151037 BFGS: 65 16:07:35 -9.080815 1.182426 BFGS: 66 16:07:35 -9.110989 1.213795 BFGS: 67 16:07:35 -9.141503 1.245108 BFGS: 68 16:07:35 -9.172325 1.276330 BFGS: 69 16:07:35 -9.203415 1.307426 BFGS: 70 16:07:35 -9.234716 1.338362 BFGS: 71 16:07:35 -9.266103 1.369108 BFGS: 72 16:07:35 -9.297622 1.399618 BFGS: 73 16:07:35 -9.329304 1.429826 BFGS: 74 16:07:35 -9.361182 1.459671 BFGS: 75 16:07:35 -9.393284 1.489089 BFGS: 76 16:07:35 -9.425638 1.518016 BFGS: 77 16:07:35 -9.458269 1.546377 BFGS: 78 16:07:35 -9.491201 1.574083 BFGS: 79 16:07:35 -9.524457 1.601051 BFGS: 80 16:07:35 -9.558054 1.627188 BFGS: 81 16:07:35 -9.592007 1.652402 BFGS: 82 16:07:35 -9.626326 1.676583 BFGS: 83 16:07:35 -9.661015 1.699622 BFGS: 84 16:07:35 -9.696074 1.721398 BFGS: 85 16:07:35 -9.731492 1.741790 BFGS: 86 16:07:35 -9.767253 1.760668 BFGS: 87 16:07:35 -9.803331 1.777898 BFGS: 88 16:07:35 -9.839690 1.793348 BFGS: 89 16:07:35 -9.876283 1.806877 BFGS: 90 16:07:35 -9.913053 1.818342 BFGS: 91 16:07:35 -9.949942 1.827599 BFGS: 92 16:07:35 -9.986893 1.834501 BFGS: 93 16:07:35 -10.023852 1.838894 BFGS: 94 16:07:35 -10.060763 1.840622 BFGS: 95 16:07:35 -10.097563 1.839528 BFGS: 96 16:07:35 -10.134184 1.835450 BFGS: 97 16:07:35 -10.170552 1.828230 BFGS: 98 16:07:35 -10.206588 1.817705 BFGS: 99 16:07:35 -10.242207 1.803696 BFGS: 100 16:07:35 -10.277319 1.786026 BFGS: 101 16:07:35 -10.311825 1.764519 BFGS: 102 16:07:35 -10.345624 1.739001 BFGS: 103 16:07:35 -10.378607 1.709260 BFGS: 104 16:07:35 -10.410661 1.675082 BFGS: 105 16:07:35 -10.441664 1.636257 BFGS: 106 16:07:35 -10.471492 1.592510 BFGS: 107 16:07:35 -10.500016 1.543555 BFGS: 108 16:07:35 -10.527103 1.489059 BFGS: 109 16:07:35 -10.552618 1.428591 BFGS: 110 16:07:35 -10.576433 1.361627 BFGS: 111 16:07:35 -10.598428 1.287463 BFGS: 112 16:07:35 -10.618516 1.205072 BFGS: 113 16:07:35 -10.636680 1.112898 BFGS: 114 16:07:35 -10.653076 1.008178 BFGS: 115 16:07:35 -10.668340 0.885113 BFGS: 116 16:07:35 -10.684797 0.827253 BFGS: 117 16:07:35 -10.707172 0.815152 BFGS: 118 16:07:35 -10.757524 0.787031 BFGS: 119 16:07:35 -10.804875 0.757276 BFGS: 120 16:07:35 -10.842331 0.731897 BFGS: 121 16:07:35 -10.876391 0.707596 BFGS: 122 16:07:35 -10.908479 0.683502 BFGS: 123 16:07:35 -10.939138 0.659277 BFGS: 124 16:07:35 -10.968649 0.634743 BFGS: 125 16:07:35 -10.997179 0.609773 BFGS: 126 16:07:35 -11.024823 0.584260 BFGS: 127 16:07:35 -11.051628 0.558090 BFGS: 128 16:07:35 -11.077597 0.531146 BFGS: 129 16:07:35 -11.102699 0.503299 BFGS: 130 16:07:35 -11.126872 0.474425 BFGS: 131 16:07:35 -11.150027 0.444394 BFGS: 132 16:07:35 -11.172052 0.413077 BFGS: 133 16:07:35 -11.192815 0.380355 BFGS: 134 16:07:35 -11.212171 0.346115 BFGS: 135 16:07:35 -11.229963 0.310256 BFGS: 136 16:07:35 -11.246027 0.272690 BFGS: 137 16:07:35 -11.260193 0.233338 BFGS: 138 16:07:35 -11.272290 0.197622 BFGS: 139 16:07:35 -11.282144 0.160594 BFGS: 140 16:07:36 -11.289583 0.118956 BFGS: 141 16:07:36 -11.294429 0.072430 BFGS: 142 16:07:36 -11.296494 0.020060 BFGS: 143 16:07:36 -11.296557 0.006869 BFGS: 144 16:07:36 -11.296561 0.005123 BFGS: 145 16:07:36 -11.296566 0.001242 BFGS: 146 16:07:36 -11.296566 0.000765 BFGS: 147 16:07:36 -11.296566 0.000025 BFGS: 148 16:07:36 -11.296566 0.000002 BFGS: 149 16:07:36 -11.296566 0.000000 Minimization converged after 149 steps. Maximum force component: 2.1110938200110318e-10 eV/Angstrom Maximum stress component: 1.8512229397927848e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [1.68921811e-17 3.37843622e-17 7.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 6.66666667e-01 4.16666667e-01]] cellpar = Cell([[3.3220577217850367, -2.0306640843072152e-17, -1.6731820254081606e-16], [-1.6610288608925183, 2.8769863799041078, -1.450897552769467e-15], [-1.0506464857069843e-15, -1.0604333659047137e-14, 16.274692633654354]]) forces = [[-1.36285641e-26 -1.37555577e-25 2.11109382e-10] [ 1.36285601e-26 1.37555583e-25 -2.11109382e-10] [-1.36285487e-26 -1.37555568e-25 2.11109382e-10] [ 1.36285305e-26 1.37555583e-25 -2.11109382e-10] [-1.36285533e-26 -1.37555591e-25 2.11109382e-10] [ 1.36285396e-26 1.37555583e-25 -2.11109382e-10]] stress = [-1.85122294e-10 -1.85122294e-10 -3.70369360e-11 -1.55653427e-25 1.26416053e-26 2.43438754e-25] energy per atom = -1.8827610067385718 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR2_166_c, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.