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 16:51:01 -61.217432 2.413138 BFGS: 1 16:51:01 -61.580294 2.417608 BFGS: 2 16:51:01 -62.127235 2.421793 BFGS: 3 16:51:01 -62.699604 2.423055 BFGS: 4 16:51:01 -63.300662 2.422026 BFGS: 5 16:51:01 -63.933326 2.419031 BFGS: 6 16:51:01 -64.599849 2.413317 BFGS: 7 16:51:01 -65.302111 2.404736 BFGS: 8 16:51:01 -66.042175 2.394744 BFGS: 9 16:51:01 -66.820994 2.409634 BFGS: 10 16:51:01 -67.634422 2.426337 BFGS: 11 16:51:01 -68.472431 2.444694 BFGS: 12 16:51:01 -69.321981 2.460578 BFGS: 13 16:51:01 -70.155510 2.473230 BFGS: 14 16:51:01 -70.945930 2.482897 BFGS: 15 16:51:01 -71.672685 2.489747 BFGS: 16 16:51:01 -72.327260 2.493056 BFGS: 17 16:51:01 -72.912185 2.493794 BFGS: 18 16:51:01 -73.436180 2.491471 BFGS: 19 16:51:01 -73.910361 2.486148 BFGS: 20 16:51:01 -74.345236 2.477672 BFGS: 21 16:51:01 -74.749492 2.467216 BFGS: 22 16:51:01 -75.130190 2.455693 BFGS: 23 16:51:01 -75.492727 2.442917 BFGS: 24 16:51:02 -75.840639 2.428578 BFGS: 25 16:51:02 -76.176052 2.413093 BFGS: 26 16:51:02 -76.500482 2.397026 BFGS: 27 16:51:02 -76.815328 2.381928 BFGS: 28 16:51:02 -77.121009 2.366322 BFGS: 29 16:51:02 -77.417744 2.350153 BFGS: 30 16:51:02 -77.705615 2.333331 BFGS: 31 16:51:02 -77.984638 2.315988 BFGS: 32 16:51:02 -78.254891 2.298252 BFGS: 33 16:51:02 -78.516572 2.280253 BFGS: 34 16:51:02 -78.769995 2.262085 BFGS: 35 16:51:02 -79.015552 2.243802 BFGS: 36 16:51:02 -79.253672 2.225454 BFGS: 37 16:51:02 -79.484846 2.207116 BFGS: 38 16:51:02 -79.709641 2.188840 BFGS: 39 16:51:02 -79.928621 2.170321 BFGS: 40 16:51:02 -80.142398 2.151507 BFGS: 41 16:51:02 -80.351598 2.132407 BFGS: 42 16:51:02 -80.556822 2.113019 BFGS: 43 16:51:02 -80.758633 2.093384 BFGS: 44 16:51:02 -80.957532 2.073553 BFGS: 45 16:51:02 -81.154013 2.053549 BFGS: 46 16:51:02 -81.348551 2.033360 BFGS: 47 16:51:02 -81.541588 2.012995 BFGS: 48 16:51:02 -81.733521 1.992447 BFGS: 49 16:51:02 -81.924703 1.971686 BFGS: 50 16:51:02 -82.115499 1.950598 BFGS: 51 16:51:02 -82.306262 1.929303 BFGS: 52 16:51:02 -82.497230 1.908945 BFGS: 53 16:51:02 -82.688627 1.889862 BFGS: 54 16:51:02 -82.880618 1.871543 BFGS: 55 16:51:02 -83.073308 1.853751 BFGS: 56 16:51:02 -83.266782 1.836445 BFGS: 57 16:51:02 -83.461116 1.819614 BFGS: 58 16:51:02 -83.656370 1.803243 BFGS: 59 16:51:02 -83.852613 1.787680 BFGS: 60 16:51:02 -84.049873 1.772805 BFGS: 61 16:51:02 -84.248082 1.758409 BFGS: 62 16:51:02 -84.447135 1.743893 BFGS: 63 16:51:02 -84.646945 1.729043 BFGS: 64 16:51:02 -84.847433 1.713764 BFGS: 65 16:51:02 -85.048519 1.697980 BFGS: 66 16:51:02 -85.250130 1.681676 BFGS: 67 16:51:02 -85.452201 1.664758 BFGS: 68 16:51:02 -85.654708 1.647288 BFGS: 69 16:51:02 -85.857624 1.629310 BFGS: 70 16:51:02 -86.060915 1.610841 BFGS: 71 16:51:02 -86.264562 1.591844 BFGS: 72 16:51:02 -86.468554 1.572331 BFGS: 73 16:51:03 -86.672924 1.552694 BFGS: 74 16:51:03 -86.877830 1.558677 BFGS: 75 16:51:03 -87.083381 1.590211 BFGS: 76 16:51:03 -87.289654 1.621933 BFGS: 77 16:51:03 -87.496715 1.653869 BFGS: 78 16:51:03 -87.704619 1.686056 BFGS: 79 16:51:03 -87.913398 1.718553 BFGS: 80 16:51:03 -88.123046 1.751321 BFGS: 81 16:51:03 -88.333507 1.784075 BFGS: 82 16:51:03 -88.544740 1.816778 BFGS: 83 16:51:03 -88.756639 1.849464 BFGS: 84 16:51:03 -88.969172 1.882178 BFGS: 85 16:51:03 -89.182313 1.914983 BFGS: 86 16:51:03 -89.396045 1.947912 BFGS: 87 16:51:03 -89.610354 1.981030 BFGS: 88 16:51:03 -89.825211 2.014102 BFGS: 89 16:51:03 -90.040518 2.046634 BFGS: 90 16:51:03 -90.256166 2.078618 BFGS: 91 16:51:03 -90.472032 2.110065 BFGS: 92 16:51:03 -90.687933 2.140992 BFGS: 93 16:51:04 -90.903636 2.171515 BFGS: 94 16:51:04 -91.118930 2.201695 BFGS: 95 16:51:04 -91.333670 2.231691 BFGS: 96 16:51:04 -91.547845 2.261813 BFGS: 97 16:51:04 -91.761316 2.292039 BFGS: 98 16:51:04 -91.973907 2.322368 BFGS: 99 16:51:04 -92.185450 2.352813 BFGS: 100 16:51:05 -92.395769 2.383379 BFGS: 101 16:51:05 -92.604566 2.414057 BFGS: 102 16:51:05 -92.811677 2.444879 BFGS: 103 16:51:05 -93.017034 2.475998 BFGS: 104 16:51:05 -93.220597 2.507366 BFGS: 105 16:51:05 -93.422394 2.536692 BFGS: 106 16:51:05 -93.622082 2.564239 BFGS: 107 16:51:05 -93.819486 2.589779 BFGS: 108 16:51:05 -94.014431 2.613141 BFGS: 109 16:51:05 -94.206764 2.634096 BFGS: 110 16:51:05 -94.396309 2.652554 BFGS: 111 16:51:05 -94.582930 2.668411 BFGS: 112 16:51:05 -94.766471 2.681405 BFGS: 113 16:51:05 -94.946752 2.691267 BFGS: 114 16:51:05 -95.123612 2.698170 BFGS: 115 16:51:05 -95.296957 2.702118 BFGS: 116 16:51:05 -95.466765 2.702860 BFGS: 117 16:51:06 -95.633057 2.700193 BFGS: 118 16:51:06 -95.795926 2.693851 BFGS: 119 16:51:06 -95.955544 2.683527 BFGS: 120 16:51:06 -96.112155 2.668744 BFGS: 121 16:51:06 -96.266098 2.648882 BFGS: 122 16:51:06 -96.417853 2.623192 BFGS: 123 16:51:06 -96.568157 2.590654 BFGS: 124 16:51:06 -96.718063 2.549631 BFGS: 125 16:51:06 -96.869141 2.498699 BFGS: 126 16:51:06 -97.023418 2.436307 BFGS: 127 16:51:06 -97.184236 2.358822 BFGS: 128 16:51:06 -97.356849 2.261231 BFGS: 129 16:51:06 -97.551390 2.133289 BFGS: 130 16:51:06 -97.788882 2.230572 BFGS: 131 16:51:06 -98.127289 2.310900 BFGS: 132 16:51:07 -98.512623 2.257033 BFGS: 133 16:51:07 -98.835169 2.083049 BFGS: 134 16:51:07 -99.068317 1.912318 BFGS: 135 16:51:07 -99.259886 1.753330 BFGS: 136 16:51:07 -99.428453 1.600450 BFGS: 137 16:51:07 -99.579327 1.451520 BFGS: 138 16:51:07 -99.714457 1.302969 BFGS: 139 16:51:07 -99.834663 1.153428 BFGS: 140 16:51:07 -99.940238 1.004598 BFGS: 141 16:51:07 -100.031674 0.857928 BFGS: 142 16:51:07 -100.109553 0.713707 BFGS: 143 16:51:07 -100.174584 0.572690 BFGS: 144 16:51:07 -100.228268 0.452573 BFGS: 145 16:51:07 -100.272926 0.405245 BFGS: 146 16:51:07 -100.312425 0.419665 BFGS: 147 16:51:07 -100.353610 0.432829 BFGS: 148 16:51:07 -100.398790 0.382935 BFGS: 149 16:51:07 -100.442486 0.318763 BFGS: 150 16:51:07 -100.476252 0.298233 BFGS: 151 16:51:08 -100.501502 0.332238 BFGS: 152 16:51:08 -100.518103 0.355507 BFGS: 153 16:51:08 -100.538183 0.350907 BFGS: 154 16:51:08 -100.567648 0.324587 BFGS: 155 16:51:08 -100.588604 0.299736 BFGS: 156 16:51:08 -100.606048 0.274415 BFGS: 157 16:51:08 -100.620686 0.244402 BFGS: 158 16:51:08 -100.632951 0.204259 BFGS: 159 16:51:08 -100.643708 0.183663 BFGS: 160 16:51:08 -100.651641 0.203151 BFGS: 161 16:51:08 -100.659518 0.163859 BFGS: 162 16:51:08 -100.663267 0.094699 BFGS: 163 16:51:08 -100.664414 0.054171 BFGS: 164 16:51:08 -100.665067 0.058587 BFGS: 165 16:51:08 -100.666049 0.060190 BFGS: 166 16:51:08 -100.667256 0.054108 BFGS: 167 16:51:08 -100.668523 0.065921 BFGS: 168 16:51:08 -100.669795 0.066950 BFGS: 169 16:51:08 -100.671287 0.068197 BFGS: 170 16:51:08 -100.672886 0.061816 BFGS: 171 16:51:08 -100.674036 0.037969 BFGS: 172 16:51:08 -100.674531 0.024922 BFGS: 173 16:51:09 -100.674734 0.019920 BFGS: 174 16:51:09 -100.674888 0.014940 BFGS: 175 16:51:09 -100.675007 0.011099 BFGS: 176 16:51:09 -100.675053 0.004979 BFGS: 177 16:51:09 -100.675061 0.002433 BFGS: 178 16:51:09 -100.675062 0.001354 BFGS: 179 16:51:09 -100.675063 0.000449 BFGS: 180 16:51:09 -100.675063 0.000141 BFGS: 181 16:51:09 -100.675063 0.000020 BFGS: 182 16:51:09 -100.675063 0.000007 BFGS: 183 16:51:09 -100.675063 0.000003 BFGS: 184 16:51:09 -100.675063 0.000001 BFGS: 185 16:51:09 -100.675063 0.000000 BFGS: 186 16:51:09 -100.675063 0.000000 BFGS: 187 16:51:09 -100.675063 0.000000 BFGS: 188 16:51:09 -100.675063 0.000000 Minimization converged after 188 steps. Maximum force component: 6.971984827137971e-09 eV/Angstrom Maximum stress component: 1.23963927780029e-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 0.00000000e+00] [6.00359044e-01 6.00359044e-01 4.07245318e-33] [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 2.57922034e-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 0.00000000e+00] [8.70276820e-01 5.29224449e-01 2.37559769e-32] [7.56531520e-01 5.28640934e-02 0.00000000e+00] [2.43468480e-01 9.47135907e-01 1.90047815e-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 0.00000000e+00] [9.47135907e-01 2.43468480e-01 1.08598751e-32] [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, 3.134724043555947e-35, 6.323478216594403e-32], [5.020947826049969e-35, 8.600236892513339, -4.5234444901458594e-17], [-2.0064005037019985e-32, -2.3921792028686304e-17, 4.5399975571189515]]) forces = [[ 3.61133153e-10 3.61133153e-10 -1.89939380e-27] [-3.61133153e-10 -3.61133153e-10 1.89944976e-27] [-3.61133153e-10 3.61133153e-10 -1.89944276e-27] [ 3.61133153e-10 -3.61133153e-10 1.89933084e-27] [-1.20196483e-09 2.84099651e-09 -1.49428282e-26] [ 1.20196483e-09 -2.84099651e-09 1.49428282e-26] [-2.84099651e-09 -1.20196483e-09 6.32183161e-27] [ 2.84099651e-09 1.20196483e-09 -6.32183161e-27] [ 1.20196483e-09 2.84099651e-09 -1.49428282e-26] [-1.20196483e-09 -2.84099651e-09 1.49428282e-26] [ 2.84099651e-09 -1.20196483e-09 6.32188757e-27] [-2.84099651e-09 1.20196483e-09 -6.32188757e-27] [-6.97198483e-09 5.79430072e-10 -3.04764143e-27] [ 6.97198483e-09 -5.79430072e-10 3.04764143e-27] [-5.79430072e-10 -6.97198483e-09 3.66703694e-26] [ 5.79430072e-10 6.97198483e-09 -3.66703694e-26] [ 6.97198483e-09 5.79430072e-10 -3.04761345e-27] [-6.97198483e-09 -5.79430072e-10 3.04761345e-27] [ 5.79430072e-10 -6.97198483e-09 3.66703694e-26] [-5.79430072e-10 6.97198483e-09 -3.66703834e-26] [ 2.99252466e-09 2.99252466e-09 -2.72997953e-09] [-2.99252466e-09 -2.99252466e-09 -2.72997953e-09] [-2.99252466e-09 2.99252466e-09 -2.72997953e-09] [ 2.99252466e-09 -2.99252466e-09 -2.72997953e-09] [-2.99252466e-09 2.99252466e-09 2.72997953e-09] [ 2.99252466e-09 -2.99252466e-09 2.72997953e-09] [ 2.99252466e-09 2.99252466e-09 2.72997953e-09] [-2.99252466e-09 -2.99252466e-09 2.72997953e-09]] stress = [ 4.47051778e-11 4.47051778e-11 1.23963928e-10 -1.08594681e-26 8.69173430e-35 -1.07263742e-50] energy per atom = -3.5955379611409035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0