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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 17:37:33 -61.217432 2.4131 BFGS: 1 17:37:33 -61.580294 2.4176 BFGS: 2 17:37:33 -62.127235 2.4218 BFGS: 3 17:37:33 -62.699604 2.4231 BFGS: 4 17:37:33 -63.300662 2.4220 BFGS: 5 17:37:33 -63.933326 2.4190 BFGS: 6 17:37:33 -64.599849 2.4133 BFGS: 7 17:37:33 -65.302111 2.4047 BFGS: 8 17:37:33 -66.042175 2.3947 BFGS: 9 17:37:33 -66.820994 2.4096 BFGS: 10 17:37:33 -67.634422 2.4263 BFGS: 11 17:37:33 -68.472431 2.4447 BFGS: 12 17:37:33 -69.321981 2.4606 BFGS: 13 17:37:33 -70.155510 2.4732 BFGS: 14 17:37:33 -70.945930 2.4829 BFGS: 15 17:37:33 -71.672685 2.4897 BFGS: 16 17:37:33 -72.327260 2.4931 BFGS: 17 17:37:33 -72.912185 2.4938 BFGS: 18 17:37:33 -73.436180 2.4915 BFGS: 19 17:37:33 -73.910361 2.4861 BFGS: 20 17:37:33 -74.345236 2.4777 BFGS: 21 17:37:33 -74.749492 2.4672 BFGS: 22 17:37:33 -75.130190 2.4557 BFGS: 23 17:37:33 -75.492727 2.4429 BFGS: 24 17:37:33 -75.840639 2.4286 BFGS: 25 17:37:33 -76.176052 2.4131 BFGS: 26 17:37:33 -76.500482 2.3970 BFGS: 27 17:37:33 -76.815328 2.3819 BFGS: 28 17:37:33 -77.121009 2.3663 BFGS: 29 17:37:33 -77.417744 2.3502 BFGS: 30 17:37:33 -77.705615 2.3333 BFGS: 31 17:37:33 -77.984638 2.3160 BFGS: 32 17:37:33 -78.254891 2.2983 BFGS: 33 17:37:33 -78.516572 2.2803 BFGS: 34 17:37:33 -78.769995 2.2621 BFGS: 35 17:37:33 -79.015552 2.2438 BFGS: 36 17:37:33 -79.253672 2.2255 BFGS: 37 17:37:33 -79.484846 2.2071 BFGS: 38 17:37:33 -79.709641 2.1888 BFGS: 39 17:37:33 -79.928621 2.1703 BFGS: 40 17:37:33 -80.142398 2.1515 BFGS: 41 17:37:33 -80.351598 2.1324 BFGS: 42 17:37:33 -80.556822 2.1130 BFGS: 43 17:37:33 -80.758633 2.0934 BFGS: 44 17:37:33 -80.957532 2.0736 BFGS: 45 17:37:33 -81.154013 2.0535 BFGS: 46 17:37:33 -81.348551 2.0334 BFGS: 47 17:37:34 -81.541588 2.0130 BFGS: 48 17:37:34 -81.733521 1.9924 BFGS: 49 17:37:34 -81.924703 1.9717 BFGS: 50 17:37:34 -82.115499 1.9506 BFGS: 51 17:37:34 -82.306262 1.9293 BFGS: 52 17:37:34 -82.497230 1.9089 BFGS: 53 17:37:34 -82.688627 1.8899 BFGS: 54 17:37:34 -82.880618 1.8715 BFGS: 55 17:37:34 -83.073308 1.8538 BFGS: 56 17:37:34 -83.266782 1.8364 BFGS: 57 17:37:34 -83.461116 1.8196 BFGS: 58 17:37:34 -83.656370 1.8032 BFGS: 59 17:37:34 -83.852613 1.7877 BFGS: 60 17:37:34 -84.049873 1.7728 BFGS: 61 17:37:34 -84.248082 1.7584 BFGS: 62 17:37:34 -84.447135 1.7439 BFGS: 63 17:37:34 -84.646945 1.7290 BFGS: 64 17:37:34 -84.847433 1.7138 BFGS: 65 17:37:34 -85.048519 1.6980 BFGS: 66 17:37:34 -85.250130 1.6817 BFGS: 67 17:37:34 -85.452201 1.6648 BFGS: 68 17:37:34 -85.654708 1.6473 BFGS: 69 17:37:34 -85.857624 1.6293 BFGS: 70 17:37:34 -86.060915 1.6108 BFGS: 71 17:37:34 -86.264562 1.5918 BFGS: 72 17:37:34 -86.468554 1.5723 BFGS: 73 17:37:34 -86.672924 1.5527 BFGS: 74 17:37:34 -86.877830 1.5587 BFGS: 75 17:37:34 -87.083381 1.5902 BFGS: 76 17:37:34 -87.289654 1.6219 BFGS: 77 17:37:34 -87.496715 1.6539 BFGS: 78 17:37:34 -87.704619 1.6861 BFGS: 79 17:37:34 -87.913398 1.7186 BFGS: 80 17:37:34 -88.123046 1.7513 BFGS: 81 17:37:34 -88.333507 1.7841 BFGS: 82 17:37:34 -88.544740 1.8168 BFGS: 83 17:37:34 -88.756639 1.8495 BFGS: 84 17:37:34 -88.969172 1.8822 BFGS: 85 17:37:34 -89.182313 1.9150 BFGS: 86 17:37:34 -89.396045 1.9479 BFGS: 87 17:37:34 -89.610354 1.9810 BFGS: 88 17:37:34 -89.825211 2.0141 BFGS: 89 17:37:34 -90.040518 2.0466 BFGS: 90 17:37:34 -90.256166 2.0786 BFGS: 91 17:37:34 -90.472032 2.1101 BFGS: 92 17:37:34 -90.687933 2.1410 BFGS: 93 17:37:34 -90.903636 2.1715 BFGS: 94 17:37:34 -91.118930 2.2017 BFGS: 95 17:37:34 -91.333670 2.2317 BFGS: 96 17:37:34 -91.547845 2.2618 BFGS: 97 17:37:34 -91.761316 2.2920 BFGS: 98 17:37:34 -91.973907 2.3224 BFGS: 99 17:37:35 -92.185450 2.3528 BFGS: 100 17:37:35 -92.395769 2.3834 BFGS: 101 17:37:35 -92.604566 2.4141 BFGS: 102 17:37:35 -92.811677 2.4449 BFGS: 103 17:37:35 -93.017034 2.4760 BFGS: 104 17:37:35 -93.220597 2.5074 BFGS: 105 17:37:35 -93.422394 2.5367 BFGS: 106 17:37:35 -93.622082 2.5642 BFGS: 107 17:37:35 -93.819486 2.5898 BFGS: 108 17:37:35 -94.014431 2.6131 BFGS: 109 17:37:35 -94.206764 2.6341 BFGS: 110 17:37:35 -94.396309 2.6526 BFGS: 111 17:37:35 -94.582930 2.6684 BFGS: 112 17:37:35 -94.766471 2.6814 BFGS: 113 17:37:35 -94.946752 2.6913 BFGS: 114 17:37:35 -95.123612 2.6982 BFGS: 115 17:37:35 -95.296957 2.7021 BFGS: 116 17:37:35 -95.466765 2.7029 BFGS: 117 17:37:35 -95.633057 2.7002 BFGS: 118 17:37:35 -95.795926 2.6939 BFGS: 119 17:37:35 -95.955544 2.6835 BFGS: 120 17:37:35 -96.112155 2.6687 BFGS: 121 17:37:35 -96.266098 2.6489 BFGS: 122 17:37:35 -96.417853 2.6232 BFGS: 123 17:37:35 -96.568157 2.5907 BFGS: 124 17:37:35 -96.718063 2.5496 BFGS: 125 17:37:35 -96.869141 2.4987 BFGS: 126 17:37:35 -97.023418 2.4363 BFGS: 127 17:37:35 -97.184236 2.3588 BFGS: 128 17:37:35 -97.356849 2.2612 BFGS: 129 17:37:35 -97.551390 2.1333 BFGS: 130 17:37:35 -97.788882 2.2306 BFGS: 131 17:37:35 -98.127289 2.3109 BFGS: 132 17:37:35 -98.512623 2.2570 BFGS: 133 17:37:35 -98.835169 2.0830 BFGS: 134 17:37:35 -99.068317 1.9123 BFGS: 135 17:37:35 -99.259886 1.7533 BFGS: 136 17:37:35 -99.428453 1.6005 BFGS: 137 17:37:35 -99.579327 1.4515 BFGS: 138 17:37:35 -99.714457 1.3030 BFGS: 139 17:37:36 -99.834663 1.1534 BFGS: 140 17:37:36 -99.940238 1.0046 BFGS: 141 17:37:36 -100.031674 0.8579 BFGS: 142 17:37:36 -100.109553 0.7137 BFGS: 143 17:37:36 -100.174584 0.5727 BFGS: 144 17:37:36 -100.228268 0.4526 BFGS: 145 17:37:36 -100.272926 0.4052 BFGS: 146 17:37:36 -100.312425 0.4197 BFGS: 147 17:37:36 -100.353610 0.4328 BFGS: 148 17:37:36 -100.398790 0.3829 BFGS: 149 17:37:36 -100.442486 0.3188 BFGS: 150 17:37:36 -100.476252 0.2982 BFGS: 151 17:37:36 -100.501502 0.3322 BFGS: 152 17:37:36 -100.518103 0.3555 BFGS: 153 17:37:36 -100.538183 0.3509 BFGS: 154 17:37:36 -100.567648 0.3246 BFGS: 155 17:37:36 -100.588604 0.2997 BFGS: 156 17:37:36 -100.606048 0.2744 BFGS: 157 17:37:36 -100.620686 0.2444 BFGS: 158 17:37:36 -100.632951 0.2043 BFGS: 159 17:37:36 -100.643708 0.1837 BFGS: 160 17:37:36 -100.651641 0.2032 BFGS: 161 17:37:36 -100.659518 0.1639 BFGS: 162 17:37:36 -100.663267 0.0947 BFGS: 163 17:37:36 -100.664414 0.0542 BFGS: 164 17:37:36 -100.665067 0.0586 BFGS: 165 17:37:36 -100.666049 0.0602 BFGS: 166 17:37:36 -100.667256 0.0541 BFGS: 167 17:37:36 -100.668523 0.0659 BFGS: 168 17:37:36 -100.669795 0.0669 BFGS: 169 17:37:36 -100.671287 0.0682 BFGS: 170 17:37:36 -100.672886 0.0618 BFGS: 171 17:37:36 -100.674036 0.0380 BFGS: 172 17:37:36 -100.674531 0.0249 BFGS: 173 17:37:36 -100.674734 0.0199 BFGS: 174 17:37:36 -100.674888 0.0149 BFGS: 175 17:37:36 -100.675007 0.0111 BFGS: 176 17:37:36 -100.675053 0.0050 BFGS: 177 17:37:36 -100.675061 0.0024 BFGS: 178 17:37:36 -100.675062 0.0014 BFGS: 179 17:37:36 -100.675063 0.0004 BFGS: 180 17:37:36 -100.675063 0.0001 BFGS: 181 17:37:36 -100.675063 0.0000 BFGS: 182 17:37:36 -100.675063 0.0000 BFGS: 183 17:37:36 -100.675063 0.0000 BFGS: 184 17:37:36 -100.675063 0.0000 BFGS: 185 17:37:36 -100.675063 0.0000 BFGS: 186 17:37:36 -100.675063 0.0000 BFGS: 187 17:37:37 -100.675063 0.0000 BFGS: 188 17:37:37 -100.675063 0.0000 Minimization converged after 188 steps. Maximum force component: 6.971983480125192e-09 eV/Angstrom Maximum stress component: 1.239657992746248e-10 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 = [[3.99640956e-01 3.99640956e-01 9.50239074e-33] [6.00359044e-01 6.00359044e-01 0.00000000e+00] [1.00359044e-01 8.99640956e-01 5.00000000e-01] [8.99640956e-01 1.00359044e-01 5.00000000e-01] [4.70775551e-01 1.29723180e-01 0.00000000e+00] [5.29224449e-01 8.70276820e-01 1.90047815e-32] [3.70276820e-01 9.70775551e-01 5.00000000e-01] [6.29723180e-01 2.92244488e-02 5.00000000e-01] [2.92244488e-02 6.29723180e-01 5.00000000e-01] [9.70775551e-01 3.70276820e-01 5.00000000e-01] [1.29723180e-01 4.70775551e-01 1.49323283e-32] [8.70276820e-01 5.29224449e-01 0.00000000e+00] [7.56531520e-01 5.28640934e-02 1.22173595e-32] [2.43468480e-01 9.47135907e-01 2.17197503e-32] [4.47135907e-01 2.56531520e-01 5.00000000e-01] [5.52864093e-01 7.43468480e-01 5.00000000e-01] [7.43468480e-01 5.52864093e-01 5.00000000e-01] [2.56531520e-01 4.47135907e-01 5.00000000e-01] [5.28640934e-02 7.56531520e-01 8.14490635e-33] [9.47135907e-01 2.43468480e-01 3.39371098e-33] [1.92217346e-01 1.92217346e-01 2.53071099e-01] [8.07782654e-01 8.07782654e-01 2.53071099e-01] [3.07782654e-01 6.92217346e-01 7.53071099e-01] [6.92217346e-01 3.07782654e-01 7.53071099e-01] [3.07782654e-01 6.92217346e-01 2.46928901e-01] [6.92217346e-01 3.07782654e-01 2.46928901e-01] [1.92217346e-01 1.92217346e-01 7.46928901e-01] [8.07782654e-01 8.07782654e-01 7.46928901e-01]] cellpar = Cell([[8.600236892513307, 9.77819569904505e-36, -1.8034602365996012e-31], [1.913260049965672e-35, 8.60023689251334, 7.165094474814784e-17], [-8.923547075569802e-32, 3.7442746490820785e-17, 4.539997557118954]]) forces = [[ 3.61132814e-10 3.61132814e-10 3.00858512e-27] [-3.61132814e-10 -3.61132814e-10 -3.00875300e-27] [-3.61132814e-10 3.61132814e-10 3.00869704e-27] [ 3.61132814e-10 -3.61132814e-10 -3.00864108e-27] [-1.20196794e-09 2.84100386e-09 2.36690745e-26] [ 1.20196794e-09 -2.84100386e-09 -2.36691864e-26] [-2.84100386e-09 -1.20196794e-09 -1.00139263e-26] [ 2.84100386e-09 1.20196794e-09 1.00140382e-26] [ 1.20196794e-09 2.84100386e-09 2.36691864e-26] [-1.20196794e-09 -2.84100386e-09 -2.36691305e-26] [ 2.84100386e-09 -1.20196794e-09 -1.00140382e-26] [-2.84100386e-09 1.20196794e-09 1.00139822e-26] [-6.97198348e-09 5.79411730e-10 4.82746271e-27] [ 6.97198348e-09 -5.79411730e-10 -4.82723887e-27] [-5.79411730e-10 -6.97198348e-09 -5.80856286e-26] [ 5.79411730e-10 6.97198348e-09 5.80855166e-26] [ 6.97198348e-09 5.79411730e-10 4.82723887e-27] [-6.97198348e-09 -5.79411730e-10 -4.82746271e-27] [ 5.79411730e-10 -6.97198348e-09 -5.80855166e-26] [-5.79411730e-10 6.97198348e-09 5.80856006e-26] [ 2.99251415e-09 2.99251415e-09 -2.72999736e-09] [-2.99251415e-09 -2.99251415e-09 -2.72999736e-09] [-2.99251415e-09 2.99251415e-09 -2.72999736e-09] [ 2.99251415e-09 -2.99251415e-09 -2.72999736e-09] [-2.99251415e-09 2.99251415e-09 2.72999736e-09] [ 2.99251415e-09 -2.99251415e-09 2.72999736e-09] [ 2.99251415e-09 2.99251415e-09 2.72999736e-09] [-2.99251415e-09 -2.99251415e-09 2.72999736e-09]] stress = [ 4.47058800e-11 4.47058800e-11 1.23965799e-10 -1.09364594e-26 1.57842675e-34 -8.27324492e-51] energy per atom = -3.5955379611408995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0