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 10:41:56 40.221724 16.752898 BFGS: 1 10:41:56 27.593954 14.482292 BFGS: 2 10:41:56 16.766425 12.363565 BFGS: 3 10:41:56 7.669188 10.300279 BFGS: 4 10:41:56 0.194500 8.460476 BFGS: 5 10:41:56 -5.863318 6.860779 BFGS: 6 10:41:56 -10.687746 5.465875 BFGS: 7 10:41:57 -14.444140 4.265152 BFGS: 8 10:41:57 -17.293122 3.248054 BFGS: 9 10:41:57 -19.394205 2.404140 BFGS: 10 10:41:57 -20.901314 1.723840 BFGS: 11 10:41:57 -21.961307 1.197247 BFGS: 12 10:41:57 -22.710438 1.253206 BFGS: 13 10:41:57 -23.265902 1.487193 BFGS: 14 10:41:57 -23.712940 1.641532 BFGS: 15 10:41:57 -24.052199 1.707318 BFGS: 16 10:41:57 -24.332571 1.711899 BFGS: 17 10:41:58 -24.570402 1.671762 BFGS: 18 10:41:58 -24.773072 1.600160 BFGS: 19 10:41:58 -24.948078 1.509812 BFGS: 20 10:41:58 -25.105666 1.412744 BFGS: 21 10:41:58 -25.257099 1.318678 BFGS: 22 10:41:58 -25.411165 1.233547 BFGS: 23 10:41:58 -25.572491 1.159602 BFGS: 24 10:41:58 -25.742253 1.096641 BFGS: 25 10:41:58 -25.919560 1.043213 BFGS: 26 10:41:59 -26.102501 0.997372 BFGS: 27 10:41:59 -26.288750 0.957105 BFGS: 28 10:41:59 -26.475893 0.920488 BFGS: 29 10:41:59 -26.661632 0.885788 BFGS: 30 10:41:59 -26.843899 0.851511 BFGS: 31 10:41:59 -27.020908 0.816448 BFGS: 32 10:41:59 -27.191219 0.780438 BFGS: 33 10:41:59 -27.353640 0.742944 BFGS: 34 10:41:59 -27.507231 0.703254 BFGS: 35 10:42:00 -27.651337 0.660846 BFGS: 36 10:42:00 -27.785549 0.615363 BFGS: 37 10:42:00 -27.909662 0.592271 BFGS: 38 10:42:00 -28.023655 0.581061 BFGS: 39 10:42:00 -28.127690 0.569091 BFGS: 40 10:42:00 -28.222124 0.555600 BFGS: 41 10:42:00 -28.307604 0.539956 BFGS: 42 10:42:00 -28.385146 0.520798 BFGS: 43 10:42:00 -28.456243 0.496142 BFGS: 44 10:42:01 -28.523135 0.463302 BFGS: 45 10:42:01 -28.589270 0.443922 BFGS: 46 10:42:01 -28.660214 0.491463 BFGS: 47 10:42:01 -28.745980 0.503997 BFGS: 48 10:42:01 -28.837036 0.428217 BFGS: 49 10:42:01 -28.903031 0.352477 BFGS: 50 10:42:01 -28.941746 0.328219 BFGS: 51 10:42:01 -28.966782 0.348194 BFGS: 52 10:42:01 -29.019307 0.383521 BFGS: 53 10:42:02 -29.061935 0.397709 BFGS: 54 10:42:02 -29.099543 0.398845 BFGS: 55 10:42:02 -29.134948 0.391744 BFGS: 56 10:42:02 -29.168426 0.378123 BFGS: 57 10:42:02 -29.199848 0.359243 BFGS: 58 10:42:02 -29.228976 0.337390 BFGS: 59 10:42:02 -29.255757 0.314737 BFGS: 60 10:42:02 -29.280457 0.325624 BFGS: 61 10:42:02 -29.303664 0.338128 BFGS: 62 10:42:02 -29.326319 0.343436 BFGS: 63 10:42:03 -29.349797 0.341774 BFGS: 64 10:42:03 -29.375382 0.332271 BFGS: 65 10:42:03 -29.404259 0.314139 BFGS: 66 10:42:03 -29.437557 0.322033 BFGS: 67 10:42:03 -29.476365 0.346251 BFGS: 68 10:42:03 -29.517797 0.361647 BFGS: 69 10:42:03 -29.563094 0.367345 BFGS: 70 10:42:03 -29.613145 0.361864 BFGS: 71 10:42:04 -29.668257 0.342757 BFGS: 72 10:42:04 -29.727677 0.305848 BFGS: 73 10:42:04 -29.788633 0.311364 BFGS: 74 10:42:04 -29.839487 0.352414 BFGS: 75 10:42:04 -29.862623 0.359576 BFGS: 76 10:42:04 -29.900288 0.348016 BFGS: 77 10:42:04 -29.931882 0.298206 BFGS: 78 10:42:04 -29.962388 0.212828 BFGS: 79 10:42:04 -29.988679 0.173968 BFGS: 80 10:42:04 -30.007896 0.101337 BFGS: 81 10:42:05 -30.013880 0.080777 BFGS: 82 10:42:05 -30.015153 0.073182 BFGS: 83 10:42:05 -30.015753 0.071520 BFGS: 84 10:42:05 -30.016560 0.073117 BFGS: 85 10:42:05 -30.018116 0.079006 BFGS: 86 10:42:05 -30.020326 0.087862 BFGS: 87 10:42:05 -30.022455 0.093642 BFGS: 88 10:42:05 -30.023884 0.091579 BFGS: 89 10:42:05 -30.025105 0.084384 BFGS: 90 10:42:06 -30.026900 0.072243 BFGS: 91 10:42:06 -30.029775 0.078972 BFGS: 92 10:42:06 -30.032863 0.093989 BFGS: 93 10:42:06 -30.035852 0.098660 BFGS: 94 10:42:06 -30.038141 0.091906 BFGS: 95 10:42:06 -30.041034 0.105890 BFGS: 96 10:42:06 -30.045616 0.114538 BFGS: 97 10:42:06 -30.050287 0.114351 BFGS: 98 10:42:06 -30.055064 0.109785 BFGS: 99 10:42:07 -30.059870 0.110288 BFGS: 100 10:42:07 -30.064615 0.111657 BFGS: 101 10:42:07 -30.069209 0.110594 BFGS: 102 10:42:07 -30.073562 0.107405 BFGS: 103 10:42:07 -30.077590 0.111132 BFGS: 104 10:42:07 -30.081219 0.115054 BFGS: 105 10:42:07 -30.084388 0.121736 BFGS: 106 10:42:07 -30.087057 0.129519 BFGS: 107 10:42:07 -30.089218 0.136828 BFGS: 108 10:42:08 -30.090924 0.143390 BFGS: 109 10:42:08 -30.092358 0.148682 BFGS: 110 10:42:08 -30.093937 0.151696 BFGS: 111 10:42:08 -30.096169 0.151200 BFGS: 112 10:42:08 -30.099354 0.146246 BFGS: 113 10:42:08 -30.103611 0.135786 BFGS: 114 10:42:08 -30.108984 0.117909 BFGS: 115 10:42:08 -30.115086 0.090088 BFGS: 116 10:42:08 -30.119327 0.062253 BFGS: 117 10:42:08 -30.120779 0.046533 BFGS: 118 10:42:09 -30.121156 0.035287 BFGS: 119 10:42:09 -30.121273 0.027188 BFGS: 120 10:42:09 -30.121325 0.028830 BFGS: 121 10:42:09 -30.121447 0.032049 BFGS: 122 10:42:09 -30.121663 0.035565 BFGS: 123 10:42:09 -30.122128 0.038446 BFGS: 124 10:42:09 -30.122887 0.035397 BFGS: 125 10:42:09 -30.123705 0.022055 BFGS: 126 10:42:09 -30.124098 0.008067 BFGS: 127 10:42:10 -30.124170 0.001760 BFGS: 128 10:42:10 -30.124176 0.000765 BFGS: 129 10:42:10 -30.124176 0.000209 BFGS: 130 10:42:10 -30.124176 0.000078 BFGS: 131 10:42:10 -30.124176 0.000026 BFGS: 132 10:42:10 -30.124176 0.000006 BFGS: 133 10:42:10 -30.124176 0.000002 BFGS: 134 10:42:10 -30.124176 0.000000 BFGS: 135 10:42:10 -30.124176 0.000000 BFGS: 136 10:42:11 -30.124176 0.000000 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.