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 12:02:28 -86.879466 2.257261 BFGS: 1 12:02:29 -87.124156 2.253270 BFGS: 2 12:02:29 -87.500454 2.247141 BFGS: 3 12:02:29 -87.873157 2.241087 BFGS: 4 12:02:29 -88.242245 2.235127 BFGS: 5 12:02:29 -88.607716 2.229272 BFGS: 6 12:02:30 -88.969583 2.223531 BFGS: 7 12:02:30 -89.327871 2.217996 BFGS: 8 12:02:30 -89.682634 2.212893 BFGS: 9 12:02:30 -90.033940 2.208227 BFGS: 10 12:02:30 -90.381853 2.203826 BFGS: 11 12:02:30 -90.726368 2.199517 BFGS: 12 12:02:31 -91.067456 2.195299 BFGS: 13 12:02:31 -91.405100 2.191099 BFGS: 14 12:02:31 -91.739271 2.186886 BFGS: 15 12:02:31 -92.069953 2.182669 BFGS: 16 12:02:31 -92.397157 2.178460 BFGS: 17 12:02:32 -92.720889 2.174267 BFGS: 18 12:02:32 -93.041140 2.170134 BFGS: 19 12:02:32 -93.357923 2.166121 BFGS: 20 12:02:32 -93.671289 2.162235 BFGS: 21 12:02:32 -93.981317 2.158468 BFGS: 22 12:02:32 -94.288095 2.154804 BFGS: 23 12:02:33 -94.591716 2.151249 BFGS: 24 12:02:33 -94.892256 2.147809 BFGS: 25 12:02:33 -95.189768 2.144416 BFGS: 26 12:02:33 -95.484310 2.140979 BFGS: 27 12:02:33 -95.775963 2.137504 BFGS: 28 12:02:33 -96.064808 2.133956 BFGS: 29 12:02:33 -96.350915 2.130328 BFGS: 30 12:02:34 -96.634352 2.126453 BFGS: 31 12:02:34 -96.915161 2.122285 BFGS: 32 12:02:34 -97.193401 2.117860 BFGS: 33 12:02:34 -97.469157 2.113243 BFGS: 34 12:02:34 -97.742534 2.108454 BFGS: 35 12:02:34 -98.013648 2.103452 BFGS: 36 12:02:35 -98.282614 2.098004 BFGS: 37 12:02:35 -98.549558 2.092108 BFGS: 38 12:02:35 -98.814613 2.085795 BFGS: 39 12:02:35 -99.077918 2.079086 BFGS: 40 12:02:35 -99.339612 2.071867 BFGS: 41 12:02:35 -99.599831 2.064121 BFGS: 42 12:02:35 -99.858718 2.055880 BFGS: 43 12:02:36 -100.116409 2.047137 BFGS: 44 12:02:36 -100.373038 2.037908 BFGS: 45 12:02:36 -100.628739 2.028409 BFGS: 46 12:02:36 -100.883636 2.018684 BFGS: 47 12:02:36 -101.137833 2.008522 BFGS: 48 12:02:36 -101.391421 1.997887 BFGS: 49 12:02:37 -101.644480 1.986777 BFGS: 50 12:02:37 -101.897077 1.975189 BFGS: 51 12:02:37 -102.149263 1.963096 BFGS: 52 12:02:37 -102.401063 1.950497 BFGS: 53 12:02:37 -102.652491 1.937307 BFGS: 54 12:02:37 -102.903552 1.923336 BFGS: 55 12:02:37 -103.154253 1.908567 BFGS: 56 12:02:38 -103.404599 1.892999 BFGS: 57 12:02:38 -103.654603 1.876729 BFGS: 58 12:02:38 -103.904272 1.859878 BFGS: 59 12:02:38 -104.153586 1.842379 BFGS: 60 12:02:38 -104.402506 1.823931 BFGS: 61 12:02:38 -104.650974 1.804464 BFGS: 62 12:02:39 -104.898929 1.783976 BFGS: 63 12:02:39 -105.146304 1.762440 BFGS: 64 12:02:39 -105.393029 1.739712 BFGS: 65 12:02:39 -105.639034 1.715762 BFGS: 66 12:02:39 -105.884238 1.690474 BFGS: 67 12:02:39 -106.128544 1.663816 BFGS: 68 12:02:39 -106.371840 1.635792 BFGS: 69 12:02:40 -106.613997 1.606410 BFGS: 70 12:02:40 -106.854874 1.575630 BFGS: 71 12:02:40 -107.094322 1.543280 BFGS: 72 12:02:40 -107.332180 1.509333 BFGS: 73 12:02:40 -107.568281 1.473781 BFGS: 74 12:02:40 -107.802451 1.436617 BFGS: 75 12:02:41 -108.034512 1.397833 BFGS: 76 12:02:41 -108.264269 1.357423 BFGS: 77 12:02:41 -108.491525 1.315380 BFGS: 78 12:02:41 -108.716060 1.271659 BFGS: 79 12:02:41 -108.937598 1.226333 BFGS: 80 12:02:41 -109.155844 1.179400 BFGS: 81 12:02:42 -109.370489 1.130767 BFGS: 82 12:02:42 -109.581214 1.080416 BFGS: 83 12:02:42 -109.787691 1.028338 BFGS: 84 12:02:42 -109.989591 0.974524 BFGS: 85 12:02:42 -110.186564 0.965214 BFGS: 86 12:02:42 -110.378225 0.955255 BFGS: 87 12:02:42 -110.564189 0.942898 BFGS: 88 12:02:43 -110.744070 0.928057 BFGS: 89 12:02:43 -110.917466 0.910645 BFGS: 90 12:02:43 -111.083972 0.890567 BFGS: 91 12:02:43 -111.243220 0.867772 BFGS: 92 12:02:43 -111.394845 0.842228 BFGS: 93 12:02:43 -111.538306 0.815294 BFGS: 94 12:02:44 -111.673340 0.787501 BFGS: 95 12:02:44 -111.799862 0.758704 BFGS: 96 12:02:44 -111.917789 0.728729 BFGS: 97 12:02:44 -112.027029 0.697357 BFGS: 98 12:02:44 -112.127485 0.664275 BFGS: 99 12:02:44 -112.219096 0.629073 BFGS: 100 12:02:45 -112.301838 0.591203 BFGS: 101 12:02:45 -112.375599 0.549822 BFGS: 102 12:02:45 -112.440220 0.503579 BFGS: 103 12:02:45 -112.495969 0.448140 BFGS: 104 12:02:45 -112.544493 0.390153 BFGS: 105 12:02:45 -112.589580 0.445380 BFGS: 106 12:02:45 -112.631326 0.429593 BFGS: 107 12:02:46 -112.699720 0.332320 BFGS: 108 12:02:46 -112.736855 0.242472 BFGS: 109 12:02:46 -112.760759 0.156813 BFGS: 110 12:02:46 -112.773665 0.074521 BFGS: 111 12:02:46 -112.776757 0.051073 BFGS: 112 12:02:46 -112.777623 0.041155 BFGS: 113 12:02:47 -112.780043 0.043151 BFGS: 114 12:02:47 -112.781560 0.055808 BFGS: 115 12:02:47 -112.783498 0.070085 BFGS: 116 12:02:47 -112.785843 0.073292 BFGS: 117 12:02:47 -112.789873 0.091648 BFGS: 118 12:02:47 -112.795414 0.097311 BFGS: 119 12:02:48 -112.801485 0.092166 BFGS: 120 12:02:48 -112.806130 0.106789 BFGS: 121 12:02:48 -112.809989 0.085291 BFGS: 122 12:02:48 -112.813439 0.065587 BFGS: 123 12:02:48 -112.816208 0.058780 BFGS: 124 12:02:48 -112.818640 0.074791 BFGS: 125 12:02:48 -112.820934 0.077248 BFGS: 126 12:02:49 -112.822718 0.048222 BFGS: 127 12:02:49 -112.823568 0.045702 BFGS: 128 12:02:49 -112.823921 0.047367 BFGS: 129 12:02:49 -112.824236 0.046408 BFGS: 130 12:02:49 -112.824521 0.043009 BFGS: 131 12:02:49 -112.824722 0.039148 BFGS: 132 12:02:50 -112.824900 0.035706 BFGS: 133 12:02:50 -112.825131 0.032193 BFGS: 134 12:02:50 -112.825450 0.028915 BFGS: 135 12:02:50 -112.825879 0.026562 BFGS: 136 12:02:50 -112.826410 0.028700 BFGS: 137 12:02:50 -112.826618 0.028381 BFGS: 138 12:02:51 -112.827087 0.016737 BFGS: 139 12:02:51 -112.827453 0.014739 BFGS: 140 12:02:51 -112.827545 0.005470 BFGS: 141 12:02:51 -112.827563 0.002960 BFGS: 142 12:02:51 -112.827565 0.001713 BFGS: 143 12:02:51 -112.827566 0.001287 BFGS: 144 12:02:51 -112.827567 0.000608 BFGS: 145 12:02:52 -112.827567 0.000140 BFGS: 146 12:02:52 -112.827567 0.000026 BFGS: 147 12:02:52 -112.827567 0.000002 BFGS: 148 12:02:52 -112.827567 0.000001 BFGS: 149 12:02:52 -112.827567 0.000000 BFGS: 150 12:02:52 -112.827567 0.000000 BFGS: 151 12:02:53 -112.827567 0.000000 Minimization converged after 151 steps. Maximum force component: 2.1975627084117742e-09 eV/Angstrom Maximum stress component: 5.3027100365415375e-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 6.59931922e-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 1.91380258e-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 1.38585704e-32] [8.65337241e-01 5.17634184e-01 0.00000000e+00] [7.74730363e-01 3.06517657e-02 0.00000000e+00] [2.25269637e-01 9.69348234e-01 1.71582300e-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 2.57373450e-32] [9.69348234e-01 2.25269637e-01 0.00000000e+00] [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([[8.639292200526185, 2.1056443197692914e-35, -2.3850279145538573e-31], [8.512731738824342e-36, 8.639292200526144, -3.05976805944704e-17], [6.81068756158748e-32, -1.619600834717599e-17, 4.669402715987658]]) forces = [[ 7.64718979e-12 7.64718979e-12 -2.70839631e-29] [-7.64718979e-12 -7.64718979e-12 2.69688534e-29] [-7.64718979e-12 7.64718979e-12 -2.70839631e-29] [ 7.64718979e-12 -7.64718979e-12 2.70839631e-29] [ 6.59192943e-10 -1.42855635e-09 5.05950139e-27] [-6.59192943e-10 1.42855635e-09 -5.05950139e-27] [ 1.42855635e-09 6.59192943e-10 -2.33465597e-27] [-1.42855635e-09 -6.59192943e-10 2.33465597e-27] [-6.59192943e-10 -1.42855635e-09 5.05950139e-27] [ 6.59192943e-10 1.42855635e-09 -5.05950139e-27] [-1.42855635e-09 6.59192943e-10 -2.33454086e-27] [ 1.42855635e-09 -6.59192943e-10 2.33454086e-27] [ 7.59529146e-11 1.67417586e-09 -5.92929404e-27] [-7.59529146e-11 -1.67417586e-09 5.92929404e-27] [-1.67417586e-09 7.59529146e-11 -2.69231773e-28] [ 1.67417586e-09 -7.59529146e-11 2.69231773e-28] [-7.59529146e-11 1.67417586e-09 -5.92940915e-27] [ 7.59529146e-11 -1.67417586e-09 5.92940915e-27] [ 1.67417586e-09 7.59529146e-11 -2.68656224e-28] [-1.67417586e-09 -7.59529146e-11 2.68656224e-28] [ 6.20296722e-10 6.20296722e-10 2.19756271e-09] [-6.20296722e-10 -6.20296722e-10 2.19756271e-09] [-6.20296722e-10 6.20296722e-10 2.19756271e-09] [ 6.20296722e-10 -6.20296722e-10 2.19756271e-09] [-6.20296722e-10 6.20296722e-10 -2.19756271e-09] [ 6.20296722e-10 -6.20296722e-10 -2.19756271e-09] [ 6.20296722e-10 6.20296722e-10 -2.19756271e-09] [-6.20296722e-10 -6.20296722e-10 -2.19756271e-09]] stress = [1.48681894e-11 1.48681894e-11 5.30271004e-11 8.51788468e-28 6.11098138e-34 4.21628182e-50] energy per atom = -4.029555976923212 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0