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 15:58:38 7.921736 9.1238 BFGS: 1 15:58:38 6.201449 8.3867 BFGS: 2 15:58:38 4.601489 7.6715 BFGS: 3 15:58:38 3.233159 7.0344 BFGS: 4 15:58:38 2.068694 6.6034 BFGS: 5 15:58:38 1.057288 6.2857 BFGS: 6 15:58:38 0.164553 5.9820 BFGS: 7 15:58:38 -0.634147 5.6878 BFGS: 8 15:58:38 -1.354436 5.4036 BFGS: 9 15:58:38 -2.008012 5.1298 BFGS: 10 15:58:38 -2.603869 4.8661 BFGS: 11 15:58:38 -3.149083 4.6124 BFGS: 12 15:58:38 -3.649331 4.3683 BFGS: 13 15:58:38 -4.109250 4.1332 BFGS: 14 15:58:38 -4.532677 3.9068 BFGS: 15 15:58:38 -4.922837 3.6885 BFGS: 16 15:58:38 -5.282463 3.4778 BFGS: 17 15:58:38 -5.613899 3.2742 BFGS: 18 15:58:38 -5.919170 3.0773 BFGS: 19 15:58:38 -6.200036 2.8864 BFGS: 20 15:58:38 -6.458073 2.7029 BFGS: 21 15:58:38 -6.694811 2.5288 BFGS: 22 15:58:38 -6.911643 2.3638 BFGS: 23 15:58:38 -7.109859 2.2074 BFGS: 24 15:58:38 -7.290657 2.0591 BFGS: 25 15:58:38 -7.455153 1.9184 BFGS: 26 15:58:38 -7.604389 1.7849 BFGS: 27 15:58:38 -7.739345 1.6582 BFGS: 28 15:58:38 -7.860940 1.5379 BFGS: 29 15:58:38 -7.970040 1.4235 BFGS: 30 15:58:38 -8.067466 1.3147 BFGS: 31 15:58:38 -8.153995 1.2112 BFGS: 32 15:58:38 -8.230369 1.1127 BFGS: 33 15:58:38 -8.297299 1.0188 BFGS: 34 15:58:38 -8.355472 0.9294 BFGS: 35 15:58:38 -8.405556 0.8442 BFGS: 36 15:58:38 -8.448211 0.7629 BFGS: 37 15:58:38 -8.484097 0.6856 BFGS: 38 15:58:38 -8.513887 0.6120 BFGS: 39 15:58:38 -8.538285 0.5422 BFGS: 40 15:58:38 -8.558049 0.4762 BFGS: 41 15:58:38 -8.574017 0.4143 BFGS: 42 15:58:38 -8.587141 0.3710 BFGS: 43 15:58:38 -8.598489 0.4247 BFGS: 44 15:58:38 -8.609182 0.4745 BFGS: 45 15:58:38 -8.620221 0.5205 BFGS: 46 15:58:38 -8.632318 0.5632 BFGS: 47 15:58:38 -8.645857 0.6029 BFGS: 48 15:58:38 -8.660977 0.6404 BFGS: 49 15:58:38 -8.677669 0.6760 BFGS: 50 15:58:38 -8.695853 0.7102 BFGS: 51 15:58:38 -8.715416 0.7434 BFGS: 52 15:58:38 -8.736238 0.7758 BFGS: 53 15:58:38 -8.758203 0.8077 BFGS: 54 15:58:38 -8.781202 0.8392 BFGS: 55 15:58:38 -8.805136 0.8704 BFGS: 56 15:58:38 -8.829916 0.9015 BFGS: 57 15:58:38 -8.855466 0.9326 BFGS: 58 15:58:38 -8.881716 0.9637 BFGS: 59 15:58:38 -8.908606 0.9947 BFGS: 60 15:58:38 -8.936083 1.0259 BFGS: 61 15:58:38 -8.964102 1.0571 BFGS: 62 15:58:38 -8.992619 1.0883 BFGS: 63 15:58:38 -9.021599 1.1197 BFGS: 64 15:58:38 -9.051008 1.1510 BFGS: 65 15:58:38 -9.080815 1.1824 BFGS: 66 15:58:38 -9.110989 1.2138 BFGS: 67 15:58:38 -9.141503 1.2451 BFGS: 68 15:58:38 -9.172325 1.2763 BFGS: 69 15:58:38 -9.203415 1.3074 BFGS: 70 15:58:38 -9.234716 1.3384 BFGS: 71 15:58:38 -9.266103 1.3691 BFGS: 72 15:58:38 -9.297622 1.3996 BFGS: 73 15:58:38 -9.329304 1.4298 BFGS: 74 15:58:38 -9.361182 1.4597 BFGS: 75 15:58:38 -9.393284 1.4891 BFGS: 76 15:58:38 -9.425638 1.5180 BFGS: 77 15:58:38 -9.458269 1.5464 BFGS: 78 15:58:38 -9.491201 1.5741 BFGS: 79 15:58:38 -9.524457 1.6011 BFGS: 80 15:58:38 -9.558054 1.6272 BFGS: 81 15:58:38 -9.592007 1.6524 BFGS: 82 15:58:38 -9.626326 1.6766 BFGS: 83 15:58:38 -9.661015 1.6996 BFGS: 84 15:58:38 -9.696074 1.7214 BFGS: 85 15:58:38 -9.731492 1.7418 BFGS: 86 15:58:38 -9.767253 1.7607 BFGS: 87 15:58:38 -9.803331 1.7779 BFGS: 88 15:58:38 -9.839690 1.7933 BFGS: 89 15:58:38 -9.876283 1.8069 BFGS: 90 15:58:38 -9.913053 1.8183 BFGS: 91 15:58:38 -9.949942 1.8276 BFGS: 92 15:58:38 -9.986893 1.8345 BFGS: 93 15:58:38 -10.023852 1.8389 BFGS: 94 15:58:38 -10.060763 1.8406 BFGS: 95 15:58:38 -10.097563 1.8395 BFGS: 96 15:58:38 -10.134184 1.8355 BFGS: 97 15:58:38 -10.170552 1.8282 BFGS: 98 15:58:38 -10.206588 1.8177 BFGS: 99 15:58:38 -10.242207 1.8037 BFGS: 100 15:58:38 -10.277319 1.7860 BFGS: 101 15:58:38 -10.311825 1.7645 BFGS: 102 15:58:38 -10.345624 1.7390 BFGS: 103 15:58:38 -10.378607 1.7093 BFGS: 104 15:58:38 -10.410661 1.6751 BFGS: 105 15:58:38 -10.441664 1.6363 BFGS: 106 15:58:38 -10.471492 1.5925 BFGS: 107 15:58:38 -10.500016 1.5436 BFGS: 108 15:58:38 -10.527103 1.4891 BFGS: 109 15:58:38 -10.552618 1.4286 BFGS: 110 15:58:39 -10.576433 1.3616 BFGS: 111 15:58:39 -10.598428 1.2875 BFGS: 112 15:58:39 -10.618516 1.2051 BFGS: 113 15:58:39 -10.636680 1.1129 BFGS: 114 15:58:39 -10.653076 1.0082 BFGS: 115 15:58:39 -10.668340 0.8851 BFGS: 116 15:58:39 -10.684797 0.8273 BFGS: 117 15:58:39 -10.707172 0.8152 BFGS: 118 15:58:39 -10.757524 0.7870 BFGS: 119 15:58:39 -10.804875 0.7573 BFGS: 120 15:58:39 -10.842331 0.7319 BFGS: 121 15:58:39 -10.876391 0.7076 BFGS: 122 15:58:39 -10.908479 0.6835 BFGS: 123 15:58:39 -10.939138 0.6593 BFGS: 124 15:58:39 -10.968649 0.6347 BFGS: 125 15:58:39 -10.997179 0.6098 BFGS: 126 15:58:39 -11.024823 0.5843 BFGS: 127 15:58:39 -11.051628 0.5581 BFGS: 128 15:58:39 -11.077597 0.5311 BFGS: 129 15:58:39 -11.102699 0.5033 BFGS: 130 15:58:39 -11.126872 0.4744 BFGS: 131 15:58:39 -11.150027 0.4444 BFGS: 132 15:58:39 -11.172052 0.4131 BFGS: 133 15:58:39 -11.192815 0.3804 BFGS: 134 15:58:39 -11.212171 0.3461 BFGS: 135 15:58:39 -11.229963 0.3103 BFGS: 136 15:58:39 -11.246027 0.2727 BFGS: 137 15:58:39 -11.260193 0.2333 BFGS: 138 15:58:39 -11.272290 0.1976 BFGS: 139 15:58:39 -11.282144 0.1606 BFGS: 140 15:58:39 -11.289583 0.1190 BFGS: 141 15:58:39 -11.294429 0.0724 BFGS: 142 15:58:39 -11.296494 0.0201 BFGS: 143 15:58:39 -11.296557 0.0069 BFGS: 144 15:58:39 -11.296561 0.0051 BFGS: 145 15:58:39 -11.296566 0.0012 BFGS: 146 15:58:39 -11.296566 0.0008 BFGS: 147 15:58:39 -11.296566 0.0000 BFGS: 148 15:58:39 -11.296566 0.0000 BFGS: 149 15:58:39 -11.296566 0.0000 Minimization converged after 149 steps. Maximum force component: 2.1110814955052007e-10 eV/Angstrom Maximum stress component: 1.8512278509105012e-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([[3.322057721785038, -8.045783477050065e-17, -1.6731820931131331e-16], [-1.661028860892519, 2.876986379904104, -1.4508976147276836e-15], [-1.0506465306245647e-15, -1.0604334095315313e-14, 16.274692633654354]]) forces = [[-1.36284982e-26 -1.37554768e-25 2.11108150e-10] [ 1.36284959e-26 1.37554770e-25 -2.11108150e-10] [-1.36284971e-26 -1.37554770e-25 2.11108150e-10] [ 1.36284971e-26 1.37554770e-25 -2.11108150e-10] [-1.36284948e-26 -1.37554770e-25 2.11108150e-10] [ 1.36284971e-26 1.37554770e-25 -2.11108150e-10]] stress = [-1.85122785e-10 -1.85122785e-10 -3.70372396e-11 -1.55654039e-25 1.26417782e-26 -9.91153363e-27] energy per atom = -1.882761006738573 =============================================== 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.