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 18:32:17 -76.727746 3.231368 BFGS: 1 18:32:17 -77.218873 3.226979 BFGS: 2 18:32:17 -77.754260 3.221851 BFGS: 3 18:32:17 -78.293563 3.217128 BFGS: 4 18:32:17 -78.836874 3.215570 BFGS: 5 18:32:17 -79.384168 3.213384 BFGS: 6 18:32:17 -79.935998 3.210513 BFGS: 7 18:32:17 -80.493018 3.206910 BFGS: 8 18:32:17 -81.055993 3.202563 BFGS: 9 18:32:17 -81.625813 3.197471 BFGS: 10 18:32:17 -82.203532 3.191612 BFGS: 11 18:32:17 -82.790440 3.184933 BFGS: 12 18:32:17 -83.388166 3.177361 BFGS: 13 18:32:17 -83.998828 3.168782 BFGS: 14 18:32:17 -84.625358 3.159025 BFGS: 15 18:32:17 -85.272433 3.147776 BFGS: 16 18:32:17 -85.949513 3.134354 BFGS: 17 18:32:17 -86.688394 3.116493 BFGS: 18 18:32:17 -87.306509 3.102494 BFGS: 19 18:32:17 -87.900666 3.088277 BFGS: 20 18:32:17 -88.488153 3.072699 BFGS: 21 18:32:17 -89.070796 3.055222 BFGS: 22 18:32:17 -89.644379 3.035618 BFGS: 23 18:32:17 -90.200368 3.014134 BFGS: 24 18:32:17 -90.729865 2.991558 BFGS: 25 18:32:17 -91.230337 2.968558 BFGS: 26 18:32:17 -91.705352 2.945141 BFGS: 27 18:32:17 -92.158138 2.921278 BFGS: 28 18:32:17 -92.591246 2.896939 BFGS: 29 18:32:17 -93.006704 2.872085 BFGS: 30 18:32:17 -93.406132 2.846688 BFGS: 31 18:32:17 -93.790875 2.820724 BFGS: 32 18:32:17 -94.162067 2.794192 BFGS: 33 18:32:17 -94.520687 2.767081 BFGS: 34 18:32:17 -94.867661 2.739438 BFGS: 35 18:32:17 -95.203667 2.711205 BFGS: 36 18:32:17 -95.529826 2.682574 BFGS: 37 18:32:18 -95.845919 2.653225 BFGS: 38 18:32:18 -96.154848 2.623921 BFGS: 39 18:32:18 -96.452509 2.593313 BFGS: 40 18:32:18 -96.749113 2.563954 BFGS: 41 18:32:18 -97.029594 2.532002 BFGS: 42 18:32:18 -97.315334 2.502284 BFGS: 43 18:32:18 -97.584534 2.469995 BFGS: 44 18:32:18 -97.850378 2.437918 BFGS: 45 18:32:18 -98.109473 2.405336 BFGS: 46 18:32:18 -98.365513 2.372883 BFGS: 47 18:32:18 -98.616763 2.340210 BFGS: 48 18:32:18 -98.864884 2.307561 BFGS: 49 18:32:18 -99.109642 2.274863 BFGS: 50 18:32:18 -99.351586 2.242167 BFGS: 51 18:32:18 -99.590978 2.209480 BFGS: 52 18:32:18 -99.828130 2.176814 BFGS: 53 18:32:18 -100.063344 2.144177 BFGS: 54 18:32:18 -100.296930 2.111575 BFGS: 55 18:32:18 -100.529223 2.079014 BFGS: 56 18:32:18 -100.760591 2.046499 BFGS: 57 18:32:18 -100.991443 2.014034 BFGS: 58 18:32:18 -101.222257 1.981621 BFGS: 59 18:32:18 -101.453602 1.949264 BFGS: 60 18:32:18 -101.686183 1.916970 BFGS: 61 18:32:18 -101.920883 1.884751 BFGS: 62 18:32:18 -102.158844 1.852628 BFGS: 63 18:32:18 -102.401560 1.820640 BFGS: 64 18:32:18 -102.651028 1.788843 BFGS: 65 18:32:18 -102.909975 1.757325 BFGS: 66 18:32:18 -103.182196 1.726184 BFGS: 67 18:32:18 -103.472958 1.695500 BFGS: 68 18:32:18 -103.788686 1.665115 BFGS: 69 18:32:18 -104.092266 1.637950 BFGS: 70 18:32:18 -104.382523 1.612042 BFGS: 71 18:32:18 -104.662272 1.585194 BFGS: 72 18:32:18 -104.933816 1.556714 BFGS: 73 18:32:18 -105.198678 1.526545 BFGS: 74 18:32:18 -105.458047 1.494739 BFGS: 75 18:32:18 -105.712880 1.461361 BFGS: 76 18:32:18 -105.963924 1.426430 BFGS: 77 18:32:18 -106.211782 1.389947 BFGS: 78 18:32:18 -106.456951 1.351887 BFGS: 79 18:32:18 -106.699831 1.312202 BFGS: 80 18:32:18 -106.940737 1.270790 BFGS: 81 18:32:18 -107.179901 1.227528 BFGS: 82 18:32:18 -107.417464 1.182274 BFGS: 83 18:32:18 -107.653470 1.134867 BFGS: 84 18:32:18 -107.887859 1.085128 BFGS: 85 18:32:18 -108.120454 1.032870 BFGS: 86 18:32:18 -108.350952 0.977910 BFGS: 87 18:32:18 -108.576675 0.920668 BFGS: 88 18:32:18 -108.793525 0.863369 BFGS: 89 18:32:18 -109.002004 0.861766 BFGS: 90 18:32:18 -109.202664 0.859652 BFGS: 91 18:32:18 -109.396074 0.856773 BFGS: 92 18:32:18 -109.582783 0.852728 BFGS: 93 18:32:18 -109.763289 0.847106 BFGS: 94 18:32:18 -109.938012 0.839469 BFGS: 95 18:32:18 -110.107259 0.829279 BFGS: 96 18:32:18 -110.271170 0.815566 BFGS: 97 18:32:18 -110.429593 0.797153 BFGS: 98 18:32:18 -110.582112 0.772841 BFGS: 99 18:32:19 -110.728086 0.741418 BFGS: 100 18:32:19 -110.866266 0.701489 BFGS: 101 18:32:19 -110.991248 0.652938 BFGS: 102 18:32:19 -111.102185 0.594580 BFGS: 103 18:32:19 -111.198216 0.524684 BFGS: 104 18:32:19 -111.278430 0.440280 BFGS: 105 18:32:19 -111.341861 0.399753 BFGS: 106 18:32:19 -111.387334 0.469028 BFGS: 107 18:32:19 -111.412614 0.493212 BFGS: 108 18:32:19 -111.435534 0.461193 BFGS: 109 18:32:19 -111.473397 0.355651 BFGS: 110 18:32:19 -111.496406 0.254810 BFGS: 111 18:32:19 -111.509783 0.159260 BFGS: 112 18:32:19 -111.515442 0.087518 BFGS: 113 18:32:19 -111.517097 0.099913 BFGS: 114 18:32:19 -111.519084 0.103320 BFGS: 115 18:32:19 -111.520988 0.092278 BFGS: 116 18:32:19 -111.522399 0.070851 BFGS: 117 18:32:19 -111.523273 0.060718 BFGS: 118 18:32:19 -111.524082 0.070726 BFGS: 119 18:32:19 -111.525088 0.071405 BFGS: 120 18:32:19 -111.526140 0.056595 BFGS: 121 18:32:19 -111.526852 0.033741 BFGS: 122 18:32:19 -111.527259 0.032694 BFGS: 123 18:32:19 -111.527583 0.022574 BFGS: 124 18:32:19 -111.527877 0.011229 BFGS: 125 18:32:19 -111.528034 0.009754 BFGS: 126 18:32:19 -111.528091 0.008459 BFGS: 127 18:32:19 -111.528110 0.007424 BFGS: 128 18:32:19 -111.528128 0.005916 BFGS: 129 18:32:19 -111.528149 0.003458 BFGS: 130 18:32:19 -111.528162 0.001713 BFGS: 131 18:32:19 -111.528166 0.001333 BFGS: 132 18:32:19 -111.528167 0.001029 BFGS: 133 18:32:19 -111.528167 0.000835 BFGS: 134 18:32:19 -111.528167 0.000751 BFGS: 135 18:32:19 -111.528168 0.000697 BFGS: 136 18:32:19 -111.528168 0.000681 BFGS: 137 18:32:19 -111.528168 0.000682 BFGS: 138 18:32:19 -111.528168 0.000709 BFGS: 139 18:32:19 -111.528168 0.000691 BFGS: 140 18:32:19 -111.528168 0.000807 BFGS: 141 18:32:19 -111.528168 0.001041 BFGS: 142 18:32:19 -111.528168 0.001131 BFGS: 143 18:32:19 -111.528168 0.001128 BFGS: 144 18:32:19 -111.528168 0.001113 BFGS: 145 18:32:19 -111.528169 0.001105 BFGS: 146 18:32:19 -111.528169 0.001089 BFGS: 147 18:32:19 -111.528169 0.001079 BFGS: 148 18:32:19 -111.528169 0.001035 BFGS: 149 18:32:19 -111.528169 0.000950 BFGS: 150 18:32:19 -111.528169 0.000750 BFGS: 151 18:32:19 -111.528169 0.000468 BFGS: 152 18:32:19 -111.528169 0.000330 BFGS: 153 18:32:19 -111.528169 0.000111 BFGS: 154 18:32:19 -111.528169 0.000030 BFGS: 155 18:32:19 -111.528169 0.000003 BFGS: 156 18:32:19 -111.528169 0.000000 BFGS: 157 18:32:19 -111.528169 0.000000 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