element(s): ['P'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1011', '0.89680332', '0.59179693', '89.5024', '0.83939068', '0.75488999', '0.71903751', '0.44911368', '0.65074161', '0.87825322', '0.74761426'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P'] representative atom coordinates = [[0.16060932 0. 0.24511001] [0.28096249 0. 0.55088632] [0.34925839 0.87825322 0.25238574]] spacegroup = 12 cell = [[10.1011, 0, 0], [0, 9.0587, 0], [0.051915095889997, 0, 5.9775745635516]] ========================================= Step Time Energy fmax BFGS: 0 16:14:17 40.221724 16.7529 BFGS: 1 16:14:17 27.593954 14.4823 BFGS: 2 16:14:17 16.766425 12.3636 BFGS: 3 16:14:17 7.669188 10.3003 BFGS: 4 16:14:17 0.194500 8.4605 BFGS: 5 16:14:17 -5.863318 6.8608 BFGS: 6 16:14:17 -10.687746 5.4659 BFGS: 7 16:14:17 -14.444140 4.2652 BFGS: 8 16:14:17 -17.293122 3.2481 BFGS: 9 16:14:17 -19.394205 2.4041 BFGS: 10 16:14:17 -20.901314 1.7238 BFGS: 11 16:14:17 -21.961307 1.1972 BFGS: 12 16:14:17 -22.710438 1.2532 BFGS: 13 16:14:17 -23.265902 1.4872 BFGS: 14 16:14:17 -23.712940 1.6415 BFGS: 15 16:14:17 -24.052199 1.7073 BFGS: 16 16:14:17 -24.332571 1.7119 BFGS: 17 16:14:17 -24.570402 1.6718 BFGS: 18 16:14:17 -24.773072 1.6002 BFGS: 19 16:14:17 -24.948078 1.5098 BFGS: 20 16:14:17 -25.105666 1.4127 BFGS: 21 16:14:17 -25.257099 1.3187 BFGS: 22 16:14:17 -25.411165 1.2335 BFGS: 23 16:14:17 -25.572491 1.1596 BFGS: 24 16:14:17 -25.742253 1.0966 BFGS: 25 16:14:17 -25.919560 1.0432 BFGS: 26 16:14:17 -26.102501 0.9974 BFGS: 27 16:14:17 -26.288750 0.9571 BFGS: 28 16:14:17 -26.475893 0.9205 BFGS: 29 16:14:17 -26.661632 0.8858 BFGS: 30 16:14:17 -26.843899 0.8515 BFGS: 31 16:14:17 -27.020908 0.8164 BFGS: 32 16:14:17 -27.191219 0.7804 BFGS: 33 16:14:18 -27.353640 0.7429 BFGS: 34 16:14:18 -27.507231 0.7033 BFGS: 35 16:14:18 -27.651337 0.6608 BFGS: 36 16:14:18 -27.785549 0.6154 BFGS: 37 16:14:18 -27.909662 0.5923 BFGS: 38 16:14:18 -28.023655 0.5811 BFGS: 39 16:14:18 -28.127690 0.5691 BFGS: 40 16:14:18 -28.222124 0.5556 BFGS: 41 16:14:18 -28.307604 0.5400 BFGS: 42 16:14:18 -28.385146 0.5208 BFGS: 43 16:14:18 -28.456243 0.4961 BFGS: 44 16:14:18 -28.523135 0.4633 BFGS: 45 16:14:18 -28.589270 0.4439 BFGS: 46 16:14:18 -28.660214 0.4915 BFGS: 47 16:14:18 -28.745980 0.5040 BFGS: 48 16:14:18 -28.837036 0.4282 BFGS: 49 16:14:18 -28.903031 0.3525 BFGS: 50 16:14:18 -28.941746 0.3282 BFGS: 51 16:14:18 -28.966782 0.3482 BFGS: 52 16:14:18 -29.019307 0.3835 BFGS: 53 16:14:18 -29.061935 0.3977 BFGS: 54 16:14:18 -29.099543 0.3988 BFGS: 55 16:14:18 -29.134948 0.3917 BFGS: 56 16:14:18 -29.168426 0.3781 BFGS: 57 16:14:18 -29.199848 0.3592 BFGS: 58 16:14:18 -29.228976 0.3374 BFGS: 59 16:14:18 -29.255757 0.3147 BFGS: 60 16:14:18 -29.280457 0.3256 BFGS: 61 16:14:18 -29.303664 0.3381 BFGS: 62 16:14:18 -29.326319 0.3434 BFGS: 63 16:14:18 -29.349797 0.3418 BFGS: 64 16:14:18 -29.375382 0.3323 BFGS: 65 16:14:18 -29.404259 0.3141 BFGS: 66 16:14:18 -29.437557 0.3220 BFGS: 67 16:14:18 -29.476365 0.3463 BFGS: 68 16:14:18 -29.517797 0.3616 BFGS: 69 16:14:18 -29.563094 0.3673 BFGS: 70 16:14:18 -29.613145 0.3619 BFGS: 71 16:14:18 -29.668257 0.3428 BFGS: 72 16:14:18 -29.727677 0.3058 BFGS: 73 16:14:18 -29.788633 0.3114 BFGS: 74 16:14:18 -29.839487 0.3524 BFGS: 75 16:14:18 -29.862623 0.3596 BFGS: 76 16:14:18 -29.900288 0.3480 BFGS: 77 16:14:18 -29.931882 0.2982 BFGS: 78 16:14:18 -29.962388 0.2128 BFGS: 79 16:14:18 -29.988679 0.1740 BFGS: 80 16:14:18 -30.007896 0.1013 BFGS: 81 16:14:18 -30.013880 0.0808 BFGS: 82 16:14:18 -30.015153 0.0732 BFGS: 83 16:14:18 -30.015753 0.0715 BFGS: 84 16:14:18 -30.016560 0.0731 BFGS: 85 16:14:18 -30.018116 0.0790 BFGS: 86 16:14:18 -30.020326 0.0879 BFGS: 87 16:14:18 -30.022455 0.0936 BFGS: 88 16:14:18 -30.023884 0.0916 BFGS: 89 16:14:18 -30.025105 0.0844 BFGS: 90 16:14:18 -30.026900 0.0722 BFGS: 91 16:14:18 -30.029775 0.0790 BFGS: 92 16:14:18 -30.032863 0.0940 BFGS: 93 16:14:18 -30.035852 0.0987 BFGS: 94 16:14:18 -30.038141 0.0919 BFGS: 95 16:14:18 -30.041034 0.1059 BFGS: 96 16:14:18 -30.045616 0.1145 BFGS: 97 16:14:18 -30.050287 0.1144 BFGS: 98 16:14:18 -30.055064 0.1098 BFGS: 99 16:14:18 -30.059870 0.1103 BFGS: 100 16:14:18 -30.064615 0.1117 BFGS: 101 16:14:18 -30.069209 0.1106 BFGS: 102 16:14:18 -30.073562 0.1074 BFGS: 103 16:14:18 -30.077590 0.1111 BFGS: 104 16:14:18 -30.081219 0.1151 BFGS: 105 16:14:18 -30.084388 0.1217 BFGS: 106 16:14:18 -30.087057 0.1295 BFGS: 107 16:14:18 -30.089218 0.1368 BFGS: 108 16:14:18 -30.090924 0.1434 BFGS: 109 16:14:18 -30.092358 0.1487 BFGS: 110 16:14:18 -30.093937 0.1517 BFGS: 111 16:14:18 -30.096169 0.1512 BFGS: 112 16:14:18 -30.099354 0.1462 BFGS: 113 16:14:18 -30.103611 0.1358 BFGS: 114 16:14:18 -30.108984 0.1179 BFGS: 115 16:14:18 -30.115086 0.0901 BFGS: 116 16:14:18 -30.119327 0.0623 BFGS: 117 16:14:18 -30.120779 0.0465 BFGS: 118 16:14:18 -30.121156 0.0353 BFGS: 119 16:14:18 -30.121273 0.0272 BFGS: 120 16:14:18 -30.121325 0.0288 BFGS: 121 16:14:18 -30.121447 0.0320 BFGS: 122 16:14:18 -30.121663 0.0356 BFGS: 123 16:14:18 -30.122128 0.0384 BFGS: 124 16:14:18 -30.122887 0.0354 BFGS: 125 16:14:18 -30.123705 0.0221 BFGS: 126 16:14:18 -30.124098 0.0081 BFGS: 127 16:14:18 -30.124170 0.0018 BFGS: 128 16:14:18 -30.124176 0.0008 BFGS: 129 16:14:18 -30.124176 0.0002 BFGS: 130 16:14:18 -30.124176 0.0001 BFGS: 131 16:14:18 -30.124176 0.0000 BFGS: 132 16:14:18 -30.124176 0.0000 BFGS: 133 16:14:18 -30.124176 0.0000 BFGS: 134 16:14:18 -30.124176 0.0000 BFGS: 135 16:14:18 -30.124176 0.0000 BFGS: 136 16:14:18 -30.124176 0.0000 Minimization converged after 136 steps. Maximum force component: 2.8479928358739462e-09 eV/Angstrom Maximum stress component: 1.0589938797745493e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.125 0. 0.25 ] [0.875 0. 0.75 ] [0.625 0.5 0.25 ] [0.375 0.5 0.75 ] [0.375 0. 0.75 ] [0.625 0. 0.25 ] [0.875 0.5 0.75 ] [0.125 0.5 0.25 ] [0.375 0.75 0.25 ] [0.625 0.75 0.75 ] [0.875 0.25 0.25 ] [0.125 0.25 0.75 ] [0.625 0.25 0.75 ] [0.375 0.25 0.25 ] [0.125 0.75 0.75 ] [0.875 0.75 0.25 ]] cellpar = Cell([[9.396064743615723, -1.102935559838387e-19, -0.05007484135269489], [3.525150528557943e-18, 9.396198176473648, -1.8688842669403193e-16], [0.025037420468769684, -9.77177898338785e-17, 4.698032365781581]]) forces = [[-2.84799284e-09 4.94349222e-26 -2.35999932e-09] [ 2.84799284e-09 -4.94349167e-26 2.35999932e-09] [-2.84799284e-09 4.94349167e-26 -2.35999932e-09] [ 2.84799284e-09 -4.94349167e-26 2.35999932e-09] [ 2.60690274e-09 1.99225147e-26 -9.73220193e-10] [-2.60690274e-09 -1.99225147e-26 9.73220193e-10] [ 2.60690274e-09 1.99225147e-26 -9.73220193e-10] [-2.60690274e-09 -1.99225147e-26 9.73220193e-10] [-8.35229038e-10 7.18460936e-10 -7.03543239e-12] [ 8.35229038e-10 7.18460936e-10 7.03543239e-12] [-8.35229038e-10 7.18460936e-10 -7.03543239e-12] [ 8.35229038e-10 7.18460936e-10 7.03543239e-12] [ 8.35229038e-10 -7.18460936e-10 7.03543239e-12] [-8.35229038e-10 -7.18460936e-10 -7.03543239e-12] [ 8.35229038e-10 -7.18460936e-10 7.03543239e-12] [-8.35229038e-10 -7.18460936e-10 -7.03543239e-12]] stress = [ 1.58859392e-11 2.43973986e-11 -1.05899388e-10 3.57951697e-30 -1.00999471e-11 3.17565303e-30] energy per atom = -1.8827610067385758 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, 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.