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_WuLeeSu_2017_NiCrFe__MO_912636107108_001 ==== 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 09:52:20 -76.727746 3.231368 BFGS: 1 09:52:20 -77.218873 3.226979 BFGS: 2 09:52:21 -77.754260 3.221851 BFGS: 3 09:52:21 -78.293563 3.217128 BFGS: 4 09:52:22 -78.836874 3.215570 BFGS: 5 09:52:22 -79.384168 3.213384 BFGS: 6 09:52:22 -79.935999 3.210513 BFGS: 7 09:52:22 -80.493018 3.206910 BFGS: 8 09:52:22 -81.055993 3.202563 BFGS: 9 09:52:23 -81.625813 3.197471 BFGS: 10 09:52:23 -82.203532 3.191612 BFGS: 11 09:52:23 -82.790440 3.184933 BFGS: 12 09:52:23 -83.388166 3.177361 BFGS: 13 09:52:23 -83.998828 3.168782 BFGS: 14 09:52:24 -84.625358 3.159025 BFGS: 15 09:52:24 -85.272433 3.147776 BFGS: 16 09:52:24 -85.949513 3.134354 BFGS: 17 09:52:24 -86.688394 3.116493 BFGS: 18 09:52:24 -87.306509 3.102494 BFGS: 19 09:52:24 -87.900667 3.088277 BFGS: 20 09:52:24 -88.488153 3.072699 BFGS: 21 09:52:24 -89.070796 3.055222 BFGS: 22 09:52:24 -89.644379 3.035618 BFGS: 23 09:52:24 -90.200368 3.014134 BFGS: 24 09:52:25 -90.729865 2.991558 BFGS: 25 09:52:25 -91.230337 2.968558 BFGS: 26 09:52:25 -91.705352 2.945141 BFGS: 27 09:52:25 -92.158138 2.921278 BFGS: 28 09:52:25 -92.591246 2.896939 BFGS: 29 09:52:25 -93.006704 2.872085 BFGS: 30 09:52:25 -93.406132 2.846688 BFGS: 31 09:52:25 -93.790875 2.820724 BFGS: 32 09:52:26 -94.162067 2.794192 BFGS: 33 09:52:26 -94.520687 2.767081 BFGS: 34 09:52:26 -94.867661 2.739438 BFGS: 35 09:52:26 -95.203667 2.711205 BFGS: 36 09:52:26 -95.529826 2.682574 BFGS: 37 09:52:26 -95.845919 2.653225 BFGS: 38 09:52:26 -96.154848 2.623921 BFGS: 39 09:52:26 -96.452509 2.593313 BFGS: 40 09:52:26 -96.749113 2.563954 BFGS: 41 09:52:26 -97.029594 2.532002 BFGS: 42 09:52:27 -97.315334 2.502284 BFGS: 43 09:52:27 -97.584534 2.469995 BFGS: 44 09:52:27 -97.850379 2.437918 BFGS: 45 09:52:27 -98.109473 2.405336 BFGS: 46 09:52:27 -98.365513 2.372883 BFGS: 47 09:52:27 -98.616763 2.340210 BFGS: 48 09:52:27 -98.864884 2.307561 BFGS: 49 09:52:28 -99.109642 2.274863 BFGS: 50 09:52:28 -99.351586 2.242167 BFGS: 51 09:52:28 -99.590978 2.209480 BFGS: 52 09:52:28 -99.828130 2.176814 BFGS: 53 09:52:28 -100.063344 2.144177 BFGS: 54 09:52:28 -100.296930 2.111575 BFGS: 55 09:52:28 -100.529223 2.079014 BFGS: 56 09:52:28 -100.760591 2.046499 BFGS: 57 09:52:28 -100.991444 2.014034 BFGS: 58 09:52:28 -101.222257 1.981621 BFGS: 59 09:52:29 -101.453602 1.949264 BFGS: 60 09:52:29 -101.686183 1.916970 BFGS: 61 09:52:29 -101.920884 1.884751 BFGS: 62 09:52:29 -102.158844 1.852628 BFGS: 63 09:52:29 -102.401560 1.820640 BFGS: 64 09:52:29 -102.651028 1.788844 BFGS: 65 09:52:29 -102.909975 1.757325 BFGS: 66 09:52:30 -103.182196 1.726184 BFGS: 67 09:52:30 -103.472958 1.695500 BFGS: 68 09:52:30 -103.788686 1.665115 BFGS: 69 09:52:30 -104.092266 1.637950 BFGS: 70 09:52:30 -104.382523 1.612042 BFGS: 71 09:52:30 -104.662272 1.585194 BFGS: 72 09:52:30 -104.933816 1.556714 BFGS: 73 09:52:30 -105.198679 1.526545 BFGS: 74 09:52:30 -105.458048 1.494739 BFGS: 75 09:52:31 -105.712880 1.461361 BFGS: 76 09:52:31 -105.963924 1.426430 BFGS: 77 09:52:31 -106.211783 1.389947 BFGS: 78 09:52:31 -106.456951 1.351887 BFGS: 79 09:52:31 -106.699831 1.312202 BFGS: 80 09:52:31 -106.940738 1.270790 BFGS: 81 09:52:31 -107.179902 1.227528 BFGS: 82 09:52:31 -107.417464 1.182274 BFGS: 83 09:52:32 -107.653470 1.134867 BFGS: 84 09:52:32 -107.887859 1.085128 BFGS: 85 09:52:32 -108.120454 1.032870 BFGS: 86 09:52:32 -108.350952 0.977910 BFGS: 87 09:52:32 -108.576675 0.920668 BFGS: 88 09:52:32 -108.793525 0.863369 BFGS: 89 09:52:32 -109.002004 0.861766 BFGS: 90 09:52:32 -109.202664 0.859652 BFGS: 91 09:52:32 -109.396074 0.856773 BFGS: 92 09:52:32 -109.582783 0.852728 BFGS: 93 09:52:32 -109.763290 0.847106 BFGS: 94 09:52:32 -109.938012 0.839469 BFGS: 95 09:52:32 -110.107259 0.829279 BFGS: 96 09:52:32 -110.271170 0.815566 BFGS: 97 09:52:32 -110.429593 0.797152 BFGS: 98 09:52:33 -110.582112 0.772841 BFGS: 99 09:52:33 -110.728087 0.741418 BFGS: 100 09:52:33 -110.866266 0.701488 BFGS: 101 09:52:33 -110.991248 0.652938 BFGS: 102 09:52:33 -111.102186 0.594580 BFGS: 103 09:52:33 -111.198216 0.524684 BFGS: 104 09:52:33 -111.278430 0.440280 BFGS: 105 09:52:33 -111.341861 0.399753 BFGS: 106 09:52:33 -111.387334 0.469028 BFGS: 107 09:52:33 -111.412614 0.493212 BFGS: 108 09:52:33 -111.435534 0.461193 BFGS: 109 09:52:33 -111.473397 0.355651 BFGS: 110 09:52:33 -111.496406 0.254810 BFGS: 111 09:52:33 -111.509783 0.159260 BFGS: 112 09:52:33 -111.515442 0.087518 BFGS: 113 09:52:33 -111.517097 0.099913 BFGS: 114 09:52:33 -111.519084 0.103320 BFGS: 115 09:52:33 -111.520988 0.092278 BFGS: 116 09:52:33 -111.522399 0.070851 BFGS: 117 09:52:34 -111.523273 0.060718 BFGS: 118 09:52:34 -111.524082 0.070726 BFGS: 119 09:52:34 -111.525088 0.071405 BFGS: 120 09:52:34 -111.526140 0.056595 BFGS: 121 09:52:34 -111.526852 0.033741 BFGS: 122 09:52:34 -111.527259 0.032694 BFGS: 123 09:52:34 -111.527583 0.022574 BFGS: 124 09:52:34 -111.527877 0.011229 BFGS: 125 09:52:34 -111.528034 0.009754 BFGS: 126 09:52:34 -111.528091 0.008459 BFGS: 127 09:52:34 -111.528110 0.007424 BFGS: 128 09:52:34 -111.528128 0.005916 BFGS: 129 09:52:34 -111.528149 0.003458 BFGS: 130 09:52:34 -111.528162 0.001713 BFGS: 131 09:52:34 -111.528166 0.001333 BFGS: 132 09:52:34 -111.528167 0.001029 BFGS: 133 09:52:34 -111.528167 0.000835 BFGS: 134 09:52:34 -111.528167 0.000751 BFGS: 135 09:52:35 -111.528168 0.000697 BFGS: 136 09:52:35 -111.528168 0.000681 BFGS: 137 09:52:35 -111.528168 0.000682 BFGS: 138 09:52:35 -111.528168 0.000709 BFGS: 139 09:52:35 -111.528168 0.000691 BFGS: 140 09:52:35 -111.528168 0.000807 BFGS: 141 09:52:35 -111.528168 0.001041 BFGS: 142 09:52:35 -111.528168 0.001131 BFGS: 143 09:52:35 -111.528168 0.001128 BFGS: 144 09:52:35 -111.528169 0.001113 BFGS: 145 09:52:35 -111.528169 0.001105 BFGS: 146 09:52:35 -111.528169 0.001089 BFGS: 147 09:52:35 -111.528169 0.001079 BFGS: 148 09:52:35 -111.528169 0.001035 BFGS: 149 09:52:35 -111.528169 0.000950 BFGS: 150 09:52:35 -111.528169 0.000750 BFGS: 151 09:52:35 -111.528169 0.000468 BFGS: 152 09:52:35 -111.528169 0.000330 BFGS: 153 09:52:35 -111.528169 0.000111 BFGS: 154 09:52:35 -111.528169 0.000030 BFGS: 155 09:52:35 -111.528169 0.000003 BFGS: 156 09:52:36 -111.528169 0.000000 BFGS: 157 09:52:36 -111.528169 0.000000 Minimization converged after 157 steps. Maximum force component: 2.173583427096199e-09 eV/Angstrom Maximum stress component: 2.8303757623748674e-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 3.93553695e-33] [5.96461051e-01 5.96461051e-01 2.62369130e-33] [9.64610509e-02 9.03538949e-01 5.00000000e-01] [9.03538949e-01 9.64610509e-02 5.00000000e-01] [4.71761737e-01 1.33137896e-01 2.62369130e-33] [5.28238263e-01 8.66862104e-01 1.57421478e-32] [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 7.87107391e-33] [8.66862104e-01 5.28238263e-01 0.00000000e+00] [7.49337603e-01 5.94908686e-02 0.00000000e+00] [2.50662397e-01 9.40509131e-01 1.31184565e-32] [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 3.67316782e-32] [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([[8.724507587115005, -1.890285722070108e-35, 7.163857693187586e-32], [-1.88198071406846e-35, 8.724507587114962, 9.116590076649962e-17], [9.540533969843561e-32, 4.7927141808166225e-17, 4.697942792224246]]) forces = [[ 2.17358343e-09 2.17358343e-09 2.27126504e-26] [-2.17358343e-09 -2.17358343e-09 -2.27126504e-26] [-2.17358343e-09 2.17358343e-09 2.27126360e-26] [ 2.17358343e-09 -2.17358343e-09 -2.27126215e-26] [ 2.03731096e-09 1.03681059e-09 1.08340812e-26] [-2.03731096e-09 -1.03681059e-09 -1.08340523e-26] [-1.03681059e-09 2.03731096e-09 2.12886845e-26] [ 1.03681059e-09 -2.03731096e-09 -2.12887134e-26] [-2.03731096e-09 1.03681059e-09 1.08340523e-26] [ 2.03731096e-09 -1.03681059e-09 -1.08341102e-26] [ 1.03681059e-09 2.03731096e-09 2.12887424e-26] [-1.03681059e-09 -2.03731096e-09 -2.12886845e-26] [-2.90976898e-10 1.35149330e-09 1.41222990e-26] [ 2.90976898e-10 -1.35149330e-09 -1.41221831e-26] [-1.35149330e-09 -2.90976898e-10 -3.04057847e-27] [ 1.35149330e-09 2.90976898e-10 3.04052056e-27] [ 2.90976898e-10 1.35149330e-09 1.41222410e-26] [-2.90976898e-10 -1.35149330e-09 -1.41223605e-26] [ 1.35149330e-09 -2.90976898e-10 -3.04053504e-27] [-1.35149330e-09 2.90976898e-10 3.04065085e-27] [ 3.06268963e-10 3.06268963e-10 1.24605049e-09] [-3.06268963e-10 -3.06268963e-10 1.24605049e-09] [-3.06268963e-10 3.06268963e-10 1.24605049e-09] [ 3.06268963e-10 -3.06268963e-10 1.24605049e-09] [-3.06268963e-10 3.06268963e-10 -1.24605049e-09] [ 3.06268963e-10 -3.06268963e-10 -1.24605049e-09] [ 3.06268963e-10 3.06268963e-10 -1.24605049e-09] [-3.06268963e-10 -3.06268963e-10 -1.24605049e-09]] stress = [-2.83037576e-10 -2.83037576e-10 -2.39528378e-10 2.81782697e-26 7.51816486e-35 -3.20994694e-51] energy per atom = -3.9831488986588046 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0