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_ChoiKimSeol_2017_CoCr__MO_410167849923_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 17:37:45 -76.727746 3.2314 BFGS: 1 17:37:45 -77.218873 3.2270 BFGS: 2 17:37:45 -77.754260 3.2219 BFGS: 3 17:37:45 -78.293563 3.2171 BFGS: 4 17:37:45 -78.836874 3.2156 BFGS: 5 17:37:45 -79.384168 3.2134 BFGS: 6 17:37:45 -79.935998 3.2105 BFGS: 7 17:37:45 -80.493018 3.2069 BFGS: 8 17:37:45 -81.055993 3.2026 BFGS: 9 17:37:45 -81.625813 3.1975 BFGS: 10 17:37:45 -82.203532 3.1916 BFGS: 11 17:37:45 -82.790440 3.1849 BFGS: 12 17:37:45 -83.388166 3.1774 BFGS: 13 17:37:45 -83.998828 3.1688 BFGS: 14 17:37:45 -84.625358 3.1590 BFGS: 15 17:37:45 -85.272433 3.1478 BFGS: 16 17:37:45 -85.949513 3.1344 BFGS: 17 17:37:45 -86.688394 3.1165 BFGS: 18 17:37:45 -87.306509 3.1025 BFGS: 19 17:37:45 -87.900666 3.0883 BFGS: 20 17:37:45 -88.488153 3.0727 BFGS: 21 17:37:45 -89.070796 3.0552 BFGS: 22 17:37:45 -89.644379 3.0356 BFGS: 23 17:37:45 -90.200368 3.0141 BFGS: 24 17:37:45 -90.729865 2.9916 BFGS: 25 17:37:45 -91.230337 2.9686 BFGS: 26 17:37:45 -91.705352 2.9451 BFGS: 27 17:37:45 -92.158138 2.9213 BFGS: 28 17:37:45 -92.591246 2.8969 BFGS: 29 17:37:45 -93.006704 2.8721 BFGS: 30 17:37:45 -93.406132 2.8467 BFGS: 31 17:37:45 -93.790875 2.8207 BFGS: 32 17:37:45 -94.162067 2.7942 BFGS: 33 17:37:45 -94.520687 2.7671 BFGS: 34 17:37:45 -94.867661 2.7394 BFGS: 35 17:37:45 -95.203667 2.7112 BFGS: 36 17:37:45 -95.529826 2.6826 BFGS: 37 17:37:45 -95.845919 2.6532 BFGS: 38 17:37:45 -96.154848 2.6239 BFGS: 39 17:37:45 -96.452509 2.5933 BFGS: 40 17:37:45 -96.749113 2.5640 BFGS: 41 17:37:45 -97.029594 2.5320 BFGS: 42 17:37:45 -97.315334 2.5023 BFGS: 43 17:37:45 -97.584534 2.4700 BFGS: 44 17:37:45 -97.850378 2.4379 BFGS: 45 17:37:45 -98.109473 2.4053 BFGS: 46 17:37:45 -98.365513 2.3729 BFGS: 47 17:37:45 -98.616763 2.3402 BFGS: 48 17:37:45 -98.864884 2.3076 BFGS: 49 17:37:45 -99.109642 2.2749 BFGS: 50 17:37:45 -99.351586 2.2422 BFGS: 51 17:37:46 -99.590978 2.2095 BFGS: 52 17:37:46 -99.828130 2.1768 BFGS: 53 17:37:46 -100.063344 2.1442 BFGS: 54 17:37:46 -100.296930 2.1116 BFGS: 55 17:37:46 -100.529223 2.0790 BFGS: 56 17:37:46 -100.760591 2.0465 BFGS: 57 17:37:46 -100.991443 2.0140 BFGS: 58 17:37:46 -101.222257 1.9816 BFGS: 59 17:37:46 -101.453602 1.9493 BFGS: 60 17:37:46 -101.686183 1.9170 BFGS: 61 17:37:46 -101.920883 1.8848 BFGS: 62 17:37:46 -102.158844 1.8526 BFGS: 63 17:37:46 -102.401560 1.8206 BFGS: 64 17:37:46 -102.651028 1.7888 BFGS: 65 17:37:46 -102.909975 1.7573 BFGS: 66 17:37:46 -103.182196 1.7262 BFGS: 67 17:37:46 -103.472958 1.6955 BFGS: 68 17:37:46 -103.788686 1.6651 BFGS: 69 17:37:46 -104.092266 1.6379 BFGS: 70 17:37:46 -104.382523 1.6120 BFGS: 71 17:37:46 -104.662272 1.5852 BFGS: 72 17:37:46 -104.933816 1.5567 BFGS: 73 17:37:46 -105.198678 1.5265 BFGS: 74 17:37:46 -105.458047 1.4947 BFGS: 75 17:37:46 -105.712880 1.4614 BFGS: 76 17:37:46 -105.963924 1.4264 BFGS: 77 17:37:46 -106.211782 1.3899 BFGS: 78 17:37:46 -106.456951 1.3519 BFGS: 79 17:37:46 -106.699831 1.3122 BFGS: 80 17:37:46 -106.940737 1.2708 BFGS: 81 17:37:46 -107.179901 1.2275 BFGS: 82 17:37:46 -107.417464 1.1823 BFGS: 83 17:37:46 -107.653470 1.1349 BFGS: 84 17:37:46 -107.887859 1.0851 BFGS: 85 17:37:46 -108.120454 1.0329 BFGS: 86 17:37:46 -108.350952 0.9779 BFGS: 87 17:37:46 -108.576675 0.9207 BFGS: 88 17:37:46 -108.793525 0.8634 BFGS: 89 17:37:46 -109.002004 0.8618 BFGS: 90 17:37:46 -109.202664 0.8597 BFGS: 91 17:37:46 -109.396074 0.8568 BFGS: 92 17:37:46 -109.582783 0.8527 BFGS: 93 17:37:46 -109.763289 0.8471 BFGS: 94 17:37:46 -109.938012 0.8395 BFGS: 95 17:37:46 -110.107259 0.8293 BFGS: 96 17:37:46 -110.271170 0.8156 BFGS: 97 17:37:46 -110.429593 0.7972 BFGS: 98 17:37:46 -110.582112 0.7728 BFGS: 99 17:37:46 -110.728086 0.7414 BFGS: 100 17:37:46 -110.866266 0.7015 BFGS: 101 17:37:46 -110.991248 0.6529 BFGS: 102 17:37:46 -111.102185 0.5946 BFGS: 103 17:37:46 -111.198216 0.5247 BFGS: 104 17:37:46 -111.278430 0.4403 BFGS: 105 17:37:46 -111.341861 0.3998 BFGS: 106 17:37:46 -111.387334 0.4690 BFGS: 107 17:37:46 -111.412614 0.4932 BFGS: 108 17:37:46 -111.435534 0.4612 BFGS: 109 17:37:46 -111.473397 0.3557 BFGS: 110 17:37:46 -111.496406 0.2548 BFGS: 111 17:37:46 -111.509783 0.1593 BFGS: 112 17:37:46 -111.515442 0.0875 BFGS: 113 17:37:46 -111.517097 0.0999 BFGS: 114 17:37:46 -111.519084 0.1033 BFGS: 115 17:37:46 -111.520988 0.0923 BFGS: 116 17:37:46 -111.522399 0.0709 BFGS: 117 17:37:46 -111.523273 0.0607 BFGS: 118 17:37:46 -111.524082 0.0707 BFGS: 119 17:37:46 -111.525088 0.0714 BFGS: 120 17:37:46 -111.526140 0.0566 BFGS: 121 17:37:46 -111.526852 0.0337 BFGS: 122 17:37:46 -111.527259 0.0327 BFGS: 123 17:37:46 -111.527583 0.0226 BFGS: 124 17:37:46 -111.527877 0.0112 BFGS: 125 17:37:46 -111.528034 0.0098 BFGS: 126 17:37:46 -111.528091 0.0085 BFGS: 127 17:37:46 -111.528110 0.0074 BFGS: 128 17:37:46 -111.528128 0.0059 BFGS: 129 17:37:46 -111.528149 0.0035 BFGS: 130 17:37:46 -111.528162 0.0017 BFGS: 131 17:37:46 -111.528166 0.0013 BFGS: 132 17:37:46 -111.528167 0.0010 BFGS: 133 17:37:46 -111.528167 0.0008 BFGS: 134 17:37:46 -111.528167 0.0008 BFGS: 135 17:37:46 -111.528168 0.0007 BFGS: 136 17:37:46 -111.528168 0.0007 BFGS: 137 17:37:46 -111.528168 0.0007 BFGS: 138 17:37:46 -111.528168 0.0007 BFGS: 139 17:37:46 -111.528168 0.0007 BFGS: 140 17:37:46 -111.528168 0.0008 BFGS: 141 17:37:46 -111.528168 0.0010 BFGS: 142 17:37:46 -111.528168 0.0011 BFGS: 143 17:37:46 -111.528168 0.0011 BFGS: 144 17:37:46 -111.528168 0.0011 BFGS: 145 17:37:46 -111.528169 0.0011 BFGS: 146 17:37:46 -111.528169 0.0011 BFGS: 147 17:37:46 -111.528169 0.0011 BFGS: 148 17:37:46 -111.528169 0.0010 BFGS: 149 17:37:46 -111.528169 0.0009 BFGS: 150 17:37:46 -111.528169 0.0007 BFGS: 151 17:37:46 -111.528169 0.0005 BFGS: 152 17:37:46 -111.528169 0.0003 BFGS: 153 17:37:47 -111.528169 0.0001 BFGS: 154 17:37:47 -111.528169 0.0000 BFGS: 155 17:37:47 -111.528169 0.0000 BFGS: 156 17:37:47 -111.528169 0.0000 BFGS: 157 17:37:47 -111.528169 0.0000 Minimization converged after 157 steps. Maximum force component: 2.1735931188065227e-09 eV/Angstrom Maximum stress component: 2.8303826979087544e-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 = [[4.03538949e-01 4.03538949e-01 0.00000000e+00] [5.96461051e-01 5.96461051e-01 1.70539935e-32] [9.64610509e-02 9.03538949e-01 5.00000000e-01] [9.03538949e-01 9.64610509e-02 5.00000000e-01] [4.71761737e-01 1.33137896e-01 9.67486168e-33] [5.28238263e-01 8.66862104e-01 0.00000000e+00] [3.66862104e-01 9.71761737e-01 5.00000000e-01] [6.33137896e-01 2.82382629e-02 5.00000000e-01] [2.82382629e-02 6.33137896e-01 5.00000000e-01] [9.71761737e-01 3.66862104e-01 5.00000000e-01] [1.33137896e-01 4.71761737e-01 9.83884238e-33] [8.66862104e-01 5.28238263e-01 5.24738261e-33] [7.49337603e-01 5.94908686e-02 9.10092921e-33] [2.50662397e-01 9.40509131e-01 0.00000000e+00] [4.40509131e-01 2.49337603e-01 5.00000000e-01] [5.59490869e-01 7.50662397e-01 5.00000000e-01] [7.50662397e-01 5.59490869e-01 5.00000000e-01] [2.49337603e-01 4.40509131e-01 5.00000000e-01] [5.94908686e-02 7.49337603e-01 1.31184565e-33] [9.40509131e-01 2.50662397e-01 0.00000000e+00] [1.84767629e-01 1.84767629e-01 2.51616166e-01] [8.15232371e-01 8.15232371e-01 2.51616166e-01] [3.15232371e-01 6.84767629e-01 7.51616166e-01] [6.84767629e-01 3.15232371e-01 7.51616166e-01] [3.15232371e-01 6.84767629e-01 2.48383834e-01] [6.84767629e-01 3.15232371e-01 2.48383834e-01] [1.84767629e-01 1.84767629e-01 7.48383834e-01] [8.15232371e-01 8.15232371e-01 7.48383834e-01]] cellpar = Cell([[8.724507587102654, -6.872430698958425e-38, -2.956396872322766e-31], [-7.102808675835938e-36, 8.72450758710262, -4.745390927292199e-17], [-1.8851727461777669e-31, -2.5835336451702264e-17, 4.697942792227632]]) forces = [[ 2.17359312e-09 2.17359312e-09 -1.18225000e-26] [-2.17359312e-09 -2.17359312e-09 1.18225036e-26] [-2.17359312e-09 2.17359312e-09 -1.18225000e-26] [ 2.17359312e-09 -2.17359312e-09 1.18225000e-26] [ 2.03732316e-09 1.03682673e-09 -5.63944933e-27] [-2.03732316e-09 -1.03682673e-09 5.63946381e-27] [-1.03682673e-09 2.03732316e-09 -1.10813035e-26] [ 1.03682673e-09 -2.03732316e-09 1.10813071e-26] [-2.03732316e-09 1.03682673e-09 -5.63944933e-27] [ 2.03732316e-09 -1.03682673e-09 5.63945657e-27] [ 1.03682673e-09 2.03732316e-09 -1.10813071e-26] [-1.03682673e-09 -2.03732316e-09 1.10813071e-26] [-2.90985479e-10 1.35149509e-09 -7.35097789e-27] [ 2.90985479e-10 -1.35149509e-09 7.35097835e-27] [-1.35149509e-09 -2.90985479e-10 1.58271380e-27] [ 1.35149509e-09 2.90985479e-10 -1.58271380e-27] [ 2.90985479e-10 1.35149509e-09 -7.35098513e-27] [-2.90985479e-10 -1.35149509e-09 7.35097065e-27] [ 1.35149509e-09 -2.90985479e-10 1.58271380e-27] [-1.35149509e-09 2.90985479e-10 -1.58271018e-27] [ 3.06268713e-10 3.06268713e-10 1.24605853e-09] [-3.06268713e-10 -3.06268713e-10 1.24605853e-09] [-3.06268713e-10 3.06268713e-10 1.24605853e-09] [ 3.06268713e-10 -3.06268713e-10 1.24605853e-09] [-3.06268713e-10 3.06268713e-10 -1.24605853e-09] [ 3.06268713e-10 -3.06268713e-10 -1.24605853e-09] [ 3.06268713e-10 3.06268713e-10 -1.24605853e-09] [-3.06268713e-10 -3.06268713e-10 -1.24605853e-09]] stress = [-2.83038270e-10 -2.83038270e-10 -2.39528234e-10 -3.06226028e-26 -8.57067355e-42 -2.92661324e-58] energy per atom = -3.9831488986219035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0