element(s): ['Cr'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 16:51:07 -86.879466 2.257261 BFGS: 1 16:51:07 -87.124156 2.253270 BFGS: 2 16:51:07 -87.500454 2.247141 BFGS: 3 16:51:07 -87.873157 2.241087 BFGS: 4 16:51:07 -88.242245 2.235127 BFGS: 5 16:51:07 -88.607716 2.229272 BFGS: 6 16:51:07 -88.969583 2.223531 BFGS: 7 16:51:07 -89.327871 2.217996 BFGS: 8 16:51:07 -89.682634 2.212893 BFGS: 9 16:51:07 -90.033940 2.208227 BFGS: 10 16:51:07 -90.381853 2.203826 BFGS: 11 16:51:07 -90.726368 2.199517 BFGS: 12 16:51:07 -91.067456 2.195299 BFGS: 13 16:51:07 -91.405100 2.191099 BFGS: 14 16:51:07 -91.739271 2.186886 BFGS: 15 16:51:07 -92.069953 2.182669 BFGS: 16 16:51:07 -92.397157 2.178460 BFGS: 17 16:51:07 -92.720889 2.174267 BFGS: 18 16:51:07 -93.041140 2.170134 BFGS: 19 16:51:07 -93.357923 2.166121 BFGS: 20 16:51:07 -93.671289 2.162235 BFGS: 21 16:51:07 -93.981317 2.158468 BFGS: 22 16:51:07 -94.288095 2.154804 BFGS: 23 16:51:07 -94.591716 2.151249 BFGS: 24 16:51:07 -94.892256 2.147809 BFGS: 25 16:51:07 -95.189768 2.144416 BFGS: 26 16:51:07 -95.484310 2.140979 BFGS: 27 16:51:07 -95.775963 2.137504 BFGS: 28 16:51:07 -96.064808 2.133956 BFGS: 29 16:51:07 -96.350915 2.130328 BFGS: 30 16:51:08 -96.634352 2.126453 BFGS: 31 16:51:08 -96.915161 2.122285 BFGS: 32 16:51:08 -97.193401 2.117860 BFGS: 33 16:51:08 -97.469157 2.113243 BFGS: 34 16:51:08 -97.742534 2.108454 BFGS: 35 16:51:08 -98.013648 2.103452 BFGS: 36 16:51:08 -98.282614 2.098004 BFGS: 37 16:51:08 -98.549558 2.092108 BFGS: 38 16:51:08 -98.814613 2.085795 BFGS: 39 16:51:08 -99.077918 2.079086 BFGS: 40 16:51:08 -99.339612 2.071867 BFGS: 41 16:51:08 -99.599831 2.064121 BFGS: 42 16:51:08 -99.858718 2.055880 BFGS: 43 16:51:08 -100.116409 2.047137 BFGS: 44 16:51:08 -100.373038 2.037908 BFGS: 45 16:51:08 -100.628739 2.028409 BFGS: 46 16:51:08 -100.883636 2.018684 BFGS: 47 16:51:09 -101.137833 2.008522 BFGS: 48 16:51:09 -101.391421 1.997887 BFGS: 49 16:51:09 -101.644480 1.986777 BFGS: 50 16:51:09 -101.897077 1.975189 BFGS: 51 16:51:09 -102.149263 1.963096 BFGS: 52 16:51:09 -102.401063 1.950497 BFGS: 53 16:51:09 -102.652491 1.937307 BFGS: 54 16:51:09 -102.903552 1.923336 BFGS: 55 16:51:09 -103.154253 1.908567 BFGS: 56 16:51:09 -103.404599 1.892999 BFGS: 57 16:51:09 -103.654603 1.876729 BFGS: 58 16:51:09 -103.904272 1.859878 BFGS: 59 16:51:09 -104.153586 1.842379 BFGS: 60 16:51:09 -104.402506 1.823931 BFGS: 61 16:51:10 -104.650974 1.804464 BFGS: 62 16:51:10 -104.898929 1.783976 BFGS: 63 16:51:10 -105.146304 1.762440 BFGS: 64 16:51:10 -105.393029 1.739712 BFGS: 65 16:51:10 -105.639034 1.715762 BFGS: 66 16:51:10 -105.884238 1.690474 BFGS: 67 16:51:10 -106.128544 1.663816 BFGS: 68 16:51:10 -106.371840 1.635792 BFGS: 69 16:51:10 -106.613997 1.606410 BFGS: 70 16:51:10 -106.854874 1.575630 BFGS: 71 16:51:10 -107.094322 1.543280 BFGS: 72 16:51:10 -107.332180 1.509333 BFGS: 73 16:51:10 -107.568281 1.473781 BFGS: 74 16:51:10 -107.802451 1.436617 BFGS: 75 16:51:10 -108.034512 1.397833 BFGS: 76 16:51:11 -108.264269 1.357423 BFGS: 77 16:51:11 -108.491525 1.315380 BFGS: 78 16:51:11 -108.716060 1.271659 BFGS: 79 16:51:11 -108.937598 1.226333 BFGS: 80 16:51:11 -109.155844 1.179400 BFGS: 81 16:51:11 -109.370489 1.130767 BFGS: 82 16:51:11 -109.581214 1.080416 BFGS: 83 16:51:11 -109.787691 1.028338 BFGS: 84 16:51:11 -109.989591 0.974524 BFGS: 85 16:51:11 -110.186564 0.965214 BFGS: 86 16:51:11 -110.378225 0.955255 BFGS: 87 16:51:11 -110.564189 0.942898 BFGS: 88 16:51:11 -110.744070 0.928057 BFGS: 89 16:51:11 -110.917466 0.910645 BFGS: 90 16:51:12 -111.083972 0.890567 BFGS: 91 16:51:12 -111.243220 0.867772 BFGS: 92 16:51:12 -111.394845 0.842228 BFGS: 93 16:51:12 -111.538306 0.815294 BFGS: 94 16:51:12 -111.673340 0.787501 BFGS: 95 16:51:12 -111.799862 0.758704 BFGS: 96 16:51:12 -111.917789 0.728729 BFGS: 97 16:51:12 -112.027029 0.697357 BFGS: 98 16:51:12 -112.127485 0.664275 BFGS: 99 16:51:12 -112.219096 0.629073 BFGS: 100 16:51:12 -112.301838 0.591203 BFGS: 101 16:51:12 -112.375599 0.549822 BFGS: 102 16:51:13 -112.440220 0.503579 BFGS: 103 16:51:13 -112.495969 0.448140 BFGS: 104 16:51:13 -112.544493 0.390153 BFGS: 105 16:51:13 -112.589580 0.445380 BFGS: 106 16:51:13 -112.631326 0.429593 BFGS: 107 16:51:13 -112.699720 0.332320 BFGS: 108 16:51:13 -112.736855 0.242472 BFGS: 109 16:51:13 -112.760759 0.156813 BFGS: 110 16:51:13 -112.773665 0.074521 BFGS: 111 16:51:13 -112.776757 0.051073 BFGS: 112 16:51:13 -112.777623 0.041155 BFGS: 113 16:51:13 -112.780043 0.043151 BFGS: 114 16:51:13 -112.781560 0.055808 BFGS: 115 16:51:13 -112.783498 0.070085 BFGS: 116 16:51:13 -112.785843 0.073292 BFGS: 117 16:51:13 -112.789873 0.091648 BFGS: 118 16:51:13 -112.795414 0.097311 BFGS: 119 16:51:13 -112.801485 0.092166 BFGS: 120 16:51:13 -112.806130 0.106789 BFGS: 121 16:51:13 -112.809989 0.085291 BFGS: 122 16:51:13 -112.813439 0.065587 BFGS: 123 16:51:13 -112.816208 0.058780 BFGS: 124 16:51:13 -112.818640 0.074791 BFGS: 125 16:51:13 -112.820934 0.077248 BFGS: 126 16:51:13 -112.822718 0.048222 BFGS: 127 16:51:13 -112.823568 0.045702 BFGS: 128 16:51:13 -112.823921 0.047367 BFGS: 129 16:51:13 -112.824236 0.046408 BFGS: 130 16:51:13 -112.824521 0.043009 BFGS: 131 16:51:14 -112.824722 0.039148 BFGS: 132 16:51:14 -112.824900 0.035706 BFGS: 133 16:51:14 -112.825131 0.032193 BFGS: 134 16:51:14 -112.825450 0.028915 BFGS: 135 16:51:14 -112.825879 0.026562 BFGS: 136 16:51:14 -112.826410 0.028700 BFGS: 137 16:51:14 -112.826618 0.028381 BFGS: 138 16:51:14 -112.827087 0.016737 BFGS: 139 16:51:14 -112.827453 0.014739 BFGS: 140 16:51:14 -112.827545 0.005470 BFGS: 141 16:51:14 -112.827563 0.002960 BFGS: 142 16:51:14 -112.827565 0.001713 BFGS: 143 16:51:14 -112.827566 0.001287 BFGS: 144 16:51:14 -112.827567 0.000608 BFGS: 145 16:51:14 -112.827567 0.000140 BFGS: 146 16:51:14 -112.827567 0.000026 BFGS: 147 16:51:14 -112.827567 0.000002 BFGS: 148 16:51:14 -112.827567 0.000001 BFGS: 149 16:51:14 -112.827567 0.000000 BFGS: 150 16:51:14 -112.827567 0.000000 BFGS: 151 16:51:14 -112.827567 0.000000 Minimization converged after 151 steps. Maximum force component: 2.1975670001447605e-09 eV/Angstrom Maximum stress component: 5.3028433194670156e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[4.05979441e-01 4.05979441e-01 0.00000000e+00] [5.94020559e-01 5.94020559e-01 1.97979577e-33] [9.40205587e-02 9.05979441e-01 5.00000000e-01] [9.05979441e-01 9.40205587e-02 5.00000000e-01] [4.82365816e-01 1.34662759e-01 0.00000000e+00] [5.17634184e-01 8.65337241e-01 1.18787746e-32] [3.65337241e-01 9.82365816e-01 5.00000000e-01] [6.34662759e-01 1.76341845e-02 5.00000000e-01] [1.76341845e-02 6.34662759e-01 5.00000000e-01] [9.82365816e-01 3.65337241e-01 5.00000000e-01] [1.34662759e-01 4.82365816e-01 2.63972769e-33] [8.65337241e-01 5.17634184e-01 0.00000000e+00] [7.74730363e-01 3.06517657e-02 0.00000000e+00] [2.25269637e-01 9.69348234e-01 1.31986384e-32] [4.69348234e-01 2.74730363e-01 5.00000000e-01] [5.30651766e-01 7.25269637e-01 5.00000000e-01] [7.25269637e-01 5.30651766e-01 5.00000000e-01] [2.74730363e-01 4.69348234e-01 5.00000000e-01] [3.06517657e-02 7.74730363e-01 1.31986384e-33] [9.69348234e-01 2.25269637e-01 8.24914903e-33] [2.10161373e-01 2.10161373e-01 2.54592191e-01] [7.89838627e-01 7.89838627e-01 2.54592191e-01] [2.89838627e-01 7.10161373e-01 7.54592191e-01] [7.10161373e-01 2.89838627e-01 7.54592191e-01] [2.89838627e-01 7.10161373e-01 2.45407809e-01] [7.10161373e-01 2.89838627e-01 2.45407809e-01] [2.10161373e-01 2.10161373e-01 7.45407809e-01] [7.89838627e-01 7.89838627e-01 7.45407809e-01]] cellpar = Cell([[8.63929220052618, -1.1229228512239611e-35, -2.4144562000320887e-31], [1.5540869823601748e-35, 8.639292200526153, 4.177143599737935e-17], [-9.228940632671333e-32, 2.2594939143305293e-17, 4.669402715987662]]) forces = [[ 7.65393266e-12 7.65393266e-12 3.70071704e-29] [-7.65393266e-12 -7.65393266e-12 -3.69496155e-29] [-7.65393266e-12 7.65393266e-12 3.69711986e-29] [ 7.65393266e-12 -7.65393266e-12 -3.70071704e-29] [ 6.59195137e-10 -1.42856268e-09 -6.90717632e-27] [-6.59195137e-10 1.42856268e-09 6.90717632e-27] [ 1.42856268e-09 6.59195137e-10 3.18724345e-27] [-1.42856268e-09 -6.59195137e-10 -3.18724345e-27] [-6.59195137e-10 -1.42856268e-09 -6.90717632e-27] [ 6.59195137e-10 1.42856268e-09 6.90717632e-27] [-1.42856268e-09 6.59195137e-10 3.18724345e-27] [ 1.42856268e-09 -6.59195137e-10 -3.18724345e-27] [ 7.59493272e-11 1.67418230e-09 8.09470265e-27] [-7.59493272e-11 -1.67418230e-09 -8.09481776e-27] [-1.67418230e-09 7.59493272e-11 3.67190248e-28] [ 1.67418230e-09 -7.59493272e-11 -3.67147082e-28] [-7.59493272e-11 1.67418230e-09 8.09481776e-27] [ 7.59493272e-11 -1.67418230e-09 -8.09467387e-27] [ 1.67418230e-09 7.59493272e-11 3.67247802e-28] [-1.67418230e-09 -7.59493272e-11 -3.67219025e-28] [ 6.20298150e-10 6.20298150e-10 2.19756700e-09] [-6.20298150e-10 -6.20298150e-10 2.19756700e-09] [-6.20298150e-10 6.20298150e-10 2.19756700e-09] [ 6.20298150e-10 -6.20298150e-10 2.19756700e-09] [-6.20298150e-10 6.20298150e-10 -2.19756700e-09] [ 6.20298150e-10 -6.20298150e-10 -2.19756700e-09] [ 6.20298150e-10 6.20298150e-10 -2.19756700e-09] [-6.20298150e-10 -6.20298150e-10 -2.19756700e-09]] stress = [ 1.48691444e-11 1.48691444e-11 5.30284332e-11 -1.78081844e-26 -1.22877505e-44 3.68809492e-60] energy per atom = -4.0295559769232145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0