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: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== 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 17:37:46 -76.731125 3.2334 BFGS: 1 17:37:47 -77.222182 3.2290 BFGS: 2 17:37:47 -77.757140 3.2238 BFGS: 3 17:37:47 -78.296008 3.2182 BFGS: 4 17:37:47 -78.839294 3.2144 BFGS: 5 17:37:47 -79.386703 3.2122 BFGS: 6 17:37:47 -79.938705 3.2093 BFGS: 7 17:37:47 -80.495986 3.2056 BFGS: 8 17:37:47 -81.059354 3.2013 BFGS: 9 17:37:47 -81.629762 3.1961 BFGS: 10 17:37:47 -82.208338 3.1902 BFGS: 11 17:37:47 -82.796472 3.1835 BFGS: 12 17:37:47 -83.395921 3.1758 BFGS: 13 17:37:47 -84.008953 3.1671 BFGS: 14 17:37:47 -84.638674 3.1572 BFGS: 15 17:37:47 -85.289909 3.1457 BFGS: 16 17:37:47 -85.972035 3.1319 BFGS: 17 17:37:47 -86.715431 3.1136 BFGS: 18 17:37:47 -87.421828 3.0947 BFGS: 19 17:37:47 -88.095974 3.0744 BFGS: 20 17:37:47 -88.736356 3.0526 BFGS: 21 17:37:47 -89.348537 3.0287 BFGS: 22 17:37:47 -89.931968 3.0020 BFGS: 23 17:37:47 -90.483264 2.9722 BFGS: 24 17:37:47 -90.997434 2.9391 BFGS: 25 17:37:47 -91.470393 2.9035 BFGS: 26 17:37:47 -91.901691 2.8666 BFGS: 27 17:37:47 -92.294894 2.8294 BFGS: 28 17:37:47 -92.655304 2.7923 BFGS: 29 17:37:48 -92.988012 2.7554 BFGS: 30 17:37:48 -93.297425 2.7186 BFGS: 31 17:37:48 -93.587464 2.6821 BFGS: 32 17:37:48 -93.861429 2.6459 BFGS: 33 17:37:48 -94.122140 2.6104 BFGS: 34 17:37:48 -94.372005 2.5755 BFGS: 35 17:37:48 -94.613069 2.5414 BFGS: 36 17:37:48 -94.847043 2.5081 BFGS: 37 17:37:48 -95.075343 2.4755 BFGS: 38 17:37:48 -95.299130 2.4437 BFGS: 39 17:37:48 -95.519371 2.4126 BFGS: 40 17:37:48 -95.736850 2.3822 BFGS: 41 17:37:48 -95.952206 2.3524 BFGS: 42 17:37:48 -96.165970 2.3232 BFGS: 43 17:37:48 -96.378594 2.2944 BFGS: 44 17:37:48 -96.590474 2.2661 BFGS: 45 17:37:48 -96.801963 2.2382 BFGS: 46 17:37:48 -97.013387 2.2106 BFGS: 47 17:37:48 -97.225049 2.1833 BFGS: 48 17:37:48 -97.437233 2.1562 BFGS: 49 17:37:48 -97.650213 2.1292 BFGS: 50 17:37:48 -97.864252 2.1024 BFGS: 51 17:37:48 -98.079589 2.0757 BFGS: 52 17:37:48 -98.296448 2.0490 BFGS: 53 17:37:48 -98.515027 2.0223 BFGS: 54 17:37:48 -98.735503 1.9957 BFGS: 55 17:37:48 -98.958026 1.9689 BFGS: 56 17:37:48 -99.182719 1.9421 BFGS: 57 17:37:48 -99.409676 1.9152 BFGS: 58 17:37:48 -99.638966 1.8881 BFGS: 59 17:37:48 -99.870629 1.8608 BFGS: 60 17:37:48 -100.104679 1.8332 BFGS: 61 17:37:48 -100.341105 1.8054 BFGS: 62 17:37:48 -100.579862 1.7773 BFGS: 63 17:37:48 -100.820884 1.7488 BFGS: 64 17:37:48 -101.064088 1.7199 BFGS: 65 17:37:48 -101.309377 1.6906 BFGS: 66 17:37:48 -101.556636 1.6608 BFGS: 67 17:37:48 -101.805744 1.6305 BFGS: 68 17:37:48 -102.056569 1.5996 BFGS: 69 17:37:48 -102.308980 1.5681 BFGS: 70 17:37:48 -102.562837 1.5359 BFGS: 71 17:37:48 -102.818004 1.5029 BFGS: 72 17:37:48 -103.074354 1.4691 BFGS: 73 17:37:48 -103.331758 1.4343 BFGS: 74 17:37:48 -103.590084 1.3986 BFGS: 75 17:37:48 -103.849194 1.3619 BFGS: 76 17:37:48 -104.108945 1.3240 BFGS: 77 17:37:48 -104.369189 1.2850 BFGS: 78 17:37:48 -104.629768 1.2448 BFGS: 79 17:37:48 -104.890520 1.2033 BFGS: 80 17:37:49 -105.151269 1.1605 BFGS: 81 17:37:49 -105.411832 1.1246 BFGS: 82 17:37:49 -105.672013 1.1051 BFGS: 83 17:37:49 -105.931607 1.0844 BFGS: 84 17:37:49 -106.190393 1.0624 BFGS: 85 17:37:49 -106.448146 1.0390 BFGS: 86 17:37:49 -106.700987 1.0146 BFGS: 87 17:37:49 -106.948561 0.9891 BFGS: 88 17:37:49 -107.190938 0.9651 BFGS: 89 17:37:49 -107.428187 0.9604 BFGS: 90 17:37:49 -107.660380 0.9555 BFGS: 91 17:37:49 -107.887591 0.9505 BFGS: 92 17:37:49 -108.109892 0.9453 BFGS: 93 17:37:49 -108.327341 0.9398 BFGS: 94 17:37:49 -108.539960 0.9337 BFGS: 95 17:37:49 -108.747719 0.9267 BFGS: 96 17:37:49 -108.950511 0.9184 BFGS: 97 17:37:49 -109.148131 0.9081 BFGS: 98 17:37:49 -109.340253 0.8954 BFGS: 99 17:37:49 -109.526431 0.8798 BFGS: 100 17:37:49 -109.706115 0.8611 BFGS: 101 17:37:49 -109.878687 0.8389 BFGS: 102 17:37:49 -110.043464 0.8128 BFGS: 103 17:37:49 -110.199704 0.7827 BFGS: 104 17:37:49 -110.346623 0.7480 BFGS: 105 17:37:49 -110.483421 0.7086 BFGS: 106 17:37:49 -110.609335 0.6638 BFGS: 107 17:37:49 -110.723706 0.6134 BFGS: 108 17:37:49 -110.826068 0.5668 BFGS: 109 17:37:49 -110.916226 0.6446 BFGS: 110 17:37:49 -110.994345 0.7176 BFGS: 111 17:37:49 -111.061050 0.7820 BFGS: 112 17:37:49 -111.117841 0.8308 BFGS: 113 17:37:49 -111.168781 0.8444 BFGS: 114 17:37:49 -111.209526 0.7832 BFGS: 115 17:37:49 -111.259053 0.6760 BFGS: 116 17:37:49 -111.300781 0.5674 BFGS: 117 17:37:49 -111.334866 0.4612 BFGS: 118 17:37:49 -111.361596 0.3590 BFGS: 119 17:37:49 -111.382188 0.2620 BFGS: 120 17:37:49 -111.398076 0.2505 BFGS: 121 17:37:49 -111.410540 0.2902 BFGS: 122 17:37:49 -111.420889 0.3204 BFGS: 123 17:37:49 -111.431058 0.3371 BFGS: 124 17:37:49 -111.444092 0.3309 BFGS: 125 17:37:49 -111.462124 0.2826 BFGS: 126 17:37:49 -111.479137 0.1989 BFGS: 127 17:37:49 -111.491599 0.1759 BFGS: 128 17:37:49 -111.497798 0.1570 BFGS: 129 17:37:49 -111.503805 0.1123 BFGS: 130 17:37:49 -111.509607 0.0838 BFGS: 131 17:37:49 -111.515329 0.1010 BFGS: 132 17:37:49 -111.518823 0.0999 BFGS: 133 17:37:49 -111.521127 0.0876 BFGS: 134 17:37:49 -111.523257 0.0704 BFGS: 135 17:37:49 -111.524891 0.0660 BFGS: 136 17:37:49 -111.525571 0.0498 BFGS: 137 17:37:49 -111.525831 0.0400 BFGS: 138 17:37:49 -111.526042 0.0373 BFGS: 139 17:37:49 -111.526300 0.0327 BFGS: 140 17:37:49 -111.526615 0.0263 BFGS: 141 17:37:49 -111.526829 0.0244 BFGS: 142 17:37:49 -111.526915 0.0302 BFGS: 143 17:37:49 -111.526961 0.0334 BFGS: 144 17:37:49 -111.527034 0.0359 BFGS: 145 17:37:49 -111.527166 0.0359 BFGS: 146 17:37:49 -111.527366 0.0298 BFGS: 147 17:37:49 -111.527533 0.0321 BFGS: 148 17:37:49 -111.527601 0.0338 BFGS: 149 17:37:49 -111.527622 0.0336 BFGS: 150 17:37:49 -111.527634 0.0331 BFGS: 151 17:37:49 -111.527643 0.0325 BFGS: 152 17:37:49 -111.527654 0.0320 BFGS: 153 17:37:49 -111.527660 0.0317 BFGS: 154 17:37:49 -111.527664 0.0317 BFGS: 155 17:37:49 -111.527666 0.0317 BFGS: 156 17:37:49 -111.527666 0.0318 BFGS: 157 17:37:49 -111.527667 0.0319 BFGS: 158 17:37:49 -111.527667 0.0319 BFGS: 159 17:37:49 -111.527667 0.0319 BFGS: 160 17:37:49 -111.527667 0.0320 BFGS: 161 17:37:49 -111.527669 0.0320 BFGS: 162 17:37:49 -111.527673 0.0320 BFGS: 163 17:37:49 -111.527682 0.0317 BFGS: 164 17:37:49 -111.527705 0.0307 BFGS: 165 17:37:49 -111.527761 0.0278 BFGS: 166 17:37:49 -111.527871 0.0211 BFGS: 167 17:37:49 -111.528026 0.0111 BFGS: 168 17:37:49 -111.528139 0.0043 BFGS: 169 17:37:49 -111.528171 0.0015 BFGS: 170 17:37:49 -111.528174 0.0004 BFGS: 171 17:37:50 -111.528174 0.0000 BFGS: 172 17:37:50 -111.528174 0.0000 BFGS: 173 17:37:50 -111.528174 0.0000 BFGS: 174 17:37:50 -111.528174 0.0000 BFGS: 175 17:37:50 -111.528174 0.0000 Minimization converged after 175 steps. Maximum force component: 5.410405532824744e-09 eV/Angstrom Maximum stress component: 3.216536641361676e-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 = [[4.03540613e-01 4.03540613e-01 4.50944998e-34] [5.96459387e-01 5.96459387e-01 1.80377999e-33] [9.64593870e-02 9.03540613e-01 5.00000000e-01] [9.03540613e-01 9.64593870e-02 5.00000000e-01] [4.71764418e-01 1.33138934e-01 1.14786000e-32] [5.28235582e-01 8.66861066e-01 0.00000000e+00] [3.66861066e-01 9.71764418e-01 5.00000000e-01] [6.33138934e-01 2.82355823e-02 5.00000000e-01] [2.82355823e-02 6.33138934e-01 5.00000000e-01] [9.71764418e-01 3.66861066e-01 5.00000000e-01] [1.33138934e-01 4.71764418e-01 9.83879996e-33] [8.66861066e-01 5.28235582e-01 0.00000000e+00] [7.49346511e-01 5.94834071e-02 4.16099248e-33] [2.50653489e-01 9.40516593e-01 0.00000000e+00] [4.40516593e-01 2.49346511e-01 5.00000000e-01] [5.59483407e-01 7.50653489e-01 5.00000000e-01] [7.50653489e-01 5.59483407e-01 5.00000000e-01] [2.49346511e-01 4.40516593e-01 5.00000000e-01] [5.94834071e-02 7.49346511e-01 1.33643699e-32] [9.40516593e-01 2.50653489e-01 4.75541998e-33] [1.84771450e-01 1.84771450e-01 2.51617214e-01] [8.15228550e-01 8.15228550e-01 2.51617214e-01] [3.15228550e-01 6.84771450e-01 7.51617214e-01] [6.84771450e-01 3.15228550e-01 7.51617214e-01] [3.15228550e-01 6.84771450e-01 2.48382786e-01] [6.84771450e-01 3.15228550e-01 2.48382786e-01] [1.84771450e-01 1.84771450e-01 7.48382786e-01] [8.15228550e-01 8.15228550e-01 7.48382786e-01]] cellpar = Cell([[8.724449606087129, -9.797113581340082e-36, -3.992597251757084e-31], [-2.1437308680326387e-35, 8.724449606087088, 3.930704980352209e-18], [-8.106311500723669e-32, 1.0847630834589583e-18, 4.697963048916213]]) forces = [[ 5.41040553e-09 5.41040553e-09 2.43756986e-27] [-5.41040553e-09 -5.41040553e-09 -2.43756986e-27] [-5.41040553e-09 5.41040553e-09 2.43759881e-27] [ 5.41040553e-09 -5.41040553e-09 -2.43759881e-27] [ 1.16775848e-09 6.83994803e-10 3.08195302e-28] [-1.16775848e-09 -6.83994803e-10 -3.08166349e-28] [-6.83994803e-10 1.16775848e-09 5.26120762e-28] [ 6.83994803e-10 -1.16775848e-09 -5.26120762e-28] [-1.16775848e-09 6.83994803e-10 3.08166349e-28] [ 1.16775848e-09 -6.83994803e-10 -3.08195302e-28] [ 6.83994803e-10 1.16775848e-09 5.26120762e-28] [-6.83994803e-10 -1.16775848e-09 -5.26149716e-28] [-3.00939554e-10 -1.40503871e-09 -6.32966856e-28] [ 3.00939554e-10 1.40503871e-09 6.33053717e-28] [ 1.40503871e-09 -3.00939554e-10 -1.35585012e-28] [-1.40503871e-09 3.00939554e-10 1.35527105e-28] [ 3.00939554e-10 -1.40503871e-09 -6.33024763e-28] [-3.00939554e-10 1.40503871e-09 6.32908950e-28] [-1.40503871e-09 -3.00939554e-10 -1.35585012e-28] [ 1.40503871e-09 3.00939554e-10 1.35585012e-28] [-2.56677753e-09 -2.56677753e-09 -2.04606342e-09] [ 2.56677753e-09 2.56677753e-09 -2.04606342e-09] [ 2.56677753e-09 -2.56677753e-09 -2.04606342e-09] [-2.56677753e-09 2.56677753e-09 -2.04606342e-09] [ 2.56677753e-09 -2.56677753e-09 2.04606342e-09] [-2.56677753e-09 2.56677753e-09 2.04606342e-09] [-2.56677753e-09 -2.56677753e-09 2.04606342e-09] [ 2.56677753e-09 2.56677753e-09 2.04606342e-09]] stress = [ 3.05949149e-10 3.05949149e-10 3.21653664e-10 -2.91122741e-26 -1.50363636e-34 1.64068348e-61] energy per atom = -3.9831490668140153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0