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_LeeBaskesKim_2001_Cr__MO_134550636109_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 17:37:47 -74.331188 7.3522 BFGS: 1 17:37:47 -75.767273 3.4791 BFGS: 2 17:37:47 -76.326251 3.4813 BFGS: 3 17:37:47 -76.883359 3.4832 BFGS: 4 17:37:47 -77.438655 3.4848 BFGS: 5 17:37:47 -77.991450 3.4861 BFGS: 6 17:37:47 -78.541511 3.4870 BFGS: 7 17:37:47 -79.089040 3.4875 BFGS: 8 17:37:47 -79.634222 3.4876 BFGS: 9 17:37:47 -80.177225 3.4874 BFGS: 10 17:37:47 -80.718197 3.4867 BFGS: 11 17:37:47 -81.257268 3.4856 BFGS: 12 17:37:47 -81.794548 3.4841 BFGS: 13 17:37:47 -82.330128 3.4821 BFGS: 14 17:37:47 -82.864082 3.4797 BFGS: 15 17:37:47 -83.396464 3.4768 BFGS: 16 17:37:47 -83.927316 3.4733 BFGS: 17 17:37:47 -84.456659 3.4694 BFGS: 18 17:37:47 -84.984502 3.4649 BFGS: 19 17:37:47 -85.510838 3.4599 BFGS: 20 17:37:47 -86.035648 3.4544 BFGS: 21 17:37:47 -86.558899 3.4482 BFGS: 22 17:37:47 -87.080546 3.4414 BFGS: 23 17:37:47 -87.600533 3.4341 BFGS: 24 17:37:47 -88.118791 3.4261 BFGS: 25 17:37:47 -88.635242 3.4174 BFGS: 26 17:37:47 -89.149797 3.4081 BFGS: 27 17:37:47 -89.662358 3.3982 BFGS: 28 17:37:47 -90.172818 3.3875 BFGS: 29 17:37:47 -90.681061 3.3761 BFGS: 30 17:37:47 -91.186965 3.3640 BFGS: 31 17:37:47 -91.690403 3.3512 BFGS: 32 17:37:47 -92.191241 3.3376 BFGS: 33 17:37:47 -92.689343 3.3233 BFGS: 34 17:37:47 -93.184569 3.3082 BFGS: 35 17:37:47 -93.676778 3.2923 BFGS: 36 17:37:47 -94.165827 3.2756 BFGS: 37 17:37:47 -94.651575 3.2580 BFGS: 38 17:37:47 -95.133880 3.2397 BFGS: 39 17:37:47 -95.612604 3.2205 BFGS: 40 17:37:47 -96.087612 3.2004 BFGS: 41 17:37:47 -96.558771 3.1795 BFGS: 42 17:37:47 -97.025955 3.1578 BFGS: 43 17:37:47 -97.489041 3.1351 BFGS: 44 17:37:47 -97.947910 3.1116 BFGS: 45 17:37:47 -98.402451 3.0872 BFGS: 46 17:37:48 -98.852556 3.0619 BFGS: 47 17:37:48 -99.298124 3.0356 BFGS: 48 17:37:48 -99.739059 3.0085 BFGS: 49 17:37:48 -100.175269 2.9804 BFGS: 50 17:37:48 -100.606668 2.9515 BFGS: 51 17:37:48 -101.033174 2.9215 BFGS: 52 17:37:48 -101.454711 2.8907 BFGS: 53 17:37:48 -101.871205 2.8588 BFGS: 54 17:37:48 -102.282585 2.8261 BFGS: 55 17:37:48 -102.688784 2.7923 BFGS: 56 17:37:48 -103.089735 2.7576 BFGS: 57 17:37:48 -103.485376 2.7219 BFGS: 58 17:37:48 -103.875643 2.6852 BFGS: 59 17:37:48 -104.260474 2.6475 BFGS: 60 17:37:48 -104.639805 2.6088 BFGS: 61 17:37:48 -105.013572 2.5691 BFGS: 62 17:37:48 -105.381710 2.5284 BFGS: 63 17:37:48 -105.744151 2.4866 BFGS: 64 17:37:48 -106.100822 2.4438 BFGS: 65 17:37:48 -106.451650 2.3999 BFGS: 66 17:37:48 -106.796554 2.3549 BFGS: 67 17:37:48 -107.135454 2.3089 BFGS: 68 17:37:48 -107.468259 2.2617 BFGS: 69 17:37:48 -107.794879 2.2135 BFGS: 70 17:37:48 -108.115216 2.1641 BFGS: 71 17:37:48 -108.429167 2.1136 BFGS: 72 17:37:48 -108.736622 2.0619 BFGS: 73 17:37:48 -109.037468 2.0090 BFGS: 74 17:37:48 -109.331584 1.9550 BFGS: 75 17:37:48 -109.618842 1.8997 BFGS: 76 17:37:48 -109.899108 1.8432 BFGS: 77 17:37:48 -110.172243 1.7855 BFGS: 78 17:37:48 -110.438098 1.7265 BFGS: 79 17:37:48 -110.696518 1.6661 BFGS: 80 17:37:48 -110.947340 1.6045 BFGS: 81 17:37:48 -111.190394 1.5415 BFGS: 82 17:37:48 -111.425500 1.4772 BFGS: 83 17:37:48 -111.652469 1.4114 BFGS: 84 17:37:48 -111.871102 1.3442 BFGS: 85 17:37:48 -112.081193 1.2755 BFGS: 86 17:37:48 -112.282520 1.2052 BFGS: 87 17:37:48 -112.474852 1.1334 BFGS: 88 17:37:48 -112.657946 1.0600 BFGS: 89 17:37:48 -112.831547 0.9850 BFGS: 90 17:37:48 -112.995388 0.9083 BFGS: 91 17:37:48 -113.149190 0.8299 BFGS: 92 17:37:48 -113.292660 0.7498 BFGS: 93 17:37:48 -113.425493 0.6679 BFGS: 94 17:37:48 -113.547371 0.5843 BFGS: 95 17:37:48 -113.657963 0.4988 BFGS: 96 17:37:48 -113.756929 0.4468 BFGS: 97 17:37:48 -113.843918 0.4248 BFGS: 98 17:37:48 -113.918580 0.3987 BFGS: 99 17:37:48 -113.980581 0.3679 BFGS: 100 17:37:48 -114.029642 0.3313 BFGS: 101 17:37:48 -114.065655 0.2927 BFGS: 102 17:37:48 -114.089136 0.2523 BFGS: 103 17:37:48 -114.101559 0.2190 BFGS: 104 17:37:48 -114.116534 0.2318 BFGS: 105 17:37:48 -114.146282 0.1937 BFGS: 106 17:37:48 -114.166593 0.1001 BFGS: 107 17:37:49 -114.173189 0.0575 BFGS: 108 17:37:49 -114.174216 0.0476 BFGS: 109 17:37:49 -114.174946 0.0461 BFGS: 110 17:37:49 -114.176600 0.0414 BFGS: 111 17:37:49 -114.179383 0.0472 BFGS: 112 17:37:49 -114.182656 0.0484 BFGS: 113 17:37:49 -114.184579 0.0407 BFGS: 114 17:37:49 -114.185236 0.0415 BFGS: 115 17:37:49 -114.185591 0.0369 BFGS: 116 17:37:49 -114.186169 0.0275 BFGS: 117 17:37:49 -114.186952 0.0262 BFGS: 118 17:37:49 -114.187580 0.0221 BFGS: 119 17:37:49 -114.187829 0.0184 BFGS: 120 17:37:49 -114.187918 0.0153 BFGS: 121 17:37:49 -114.187999 0.0110 BFGS: 122 17:37:49 -114.188092 0.0111 BFGS: 123 17:37:49 -114.188145 0.0092 BFGS: 124 17:37:49 -114.188160 0.0074 BFGS: 125 17:37:49 -114.188167 0.0066 BFGS: 126 17:37:49 -114.188176 0.0057 BFGS: 127 17:37:49 -114.188189 0.0048 BFGS: 128 17:37:49 -114.188201 0.0046 BFGS: 129 17:37:49 -114.188206 0.0050 BFGS: 130 17:37:49 -114.188209 0.0053 BFGS: 131 17:37:49 -114.188212 0.0056 BFGS: 132 17:37:49 -114.188220 0.0056 BFGS: 133 17:37:49 -114.188232 0.0049 BFGS: 134 17:37:49 -114.188244 0.0032 BFGS: 135 17:37:49 -114.188250 0.0019 BFGS: 136 17:37:49 -114.188252 0.0019 BFGS: 137 17:37:49 -114.188252 0.0020 BFGS: 138 17:37:49 -114.188254 0.0017 BFGS: 139 17:37:49 -114.188256 0.0011 BFGS: 140 17:37:49 -114.188257 0.0004 BFGS: 141 17:37:49 -114.188257 0.0002 BFGS: 142 17:37:49 -114.188257 0.0001 BFGS: 143 17:37:49 -114.188257 0.0001 BFGS: 144 17:37:49 -114.188257 0.0001 BFGS: 145 17:37:49 -114.188257 0.0000 BFGS: 146 17:37:49 -114.188257 0.0000 BFGS: 147 17:37:49 -114.188257 0.0000 BFGS: 148 17:37:50 -114.188257 0.0000 BFGS: 149 17:37:50 -114.188257 0.0000 Minimization converged after 149 steps. Maximum force component: 7.494826085273364e-09 eV/Angstrom Maximum stress component: 1.2651509622729634e-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 = [[4.00880781e-01 4.00880781e-01 9.04315766e-33] [5.99119219e-01 5.99119219e-01 0.00000000e+00] [9.91192189e-02 9.00880781e-01 5.00000000e-01] [9.00880781e-01 9.91192189e-02 5.00000000e-01] [4.69124110e-01 1.27556454e-01 8.50388679e-33] [5.30875890e-01 8.72443546e-01 0.00000000e+00] [3.72443546e-01 9.69124110e-01 5.00000000e-01] [6.27556454e-01 3.08758895e-02 5.00000000e-01] [3.08758895e-02 6.27556454e-01 5.00000000e-01] [9.69124110e-01 3.72443546e-01 5.00000000e-01] [1.27556454e-01 4.69124110e-01 0.00000000e+00] [8.72443546e-01 5.30875890e-01 3.48451947e-33] [7.58257862e-01 6.04373645e-02 0.00000000e+00] [2.41742138e-01 9.39562636e-01 4.64602596e-33] [4.39562636e-01 2.58257862e-01 5.00000000e-01] [5.60437364e-01 7.41742138e-01 5.00000000e-01] [7.41742138e-01 5.60437364e-01 5.00000000e-01] [2.58257862e-01 4.39562636e-01 5.00000000e-01] [6.04373645e-02 7.58257862e-01 0.00000000e+00] [9.39562636e-01 2.41742138e-01 9.20908716e-33] [1.84660052e-01 1.84660052e-01 2.54299612e-01] [8.15339948e-01 8.15339948e-01 2.54299612e-01] [3.15339948e-01 6.84660052e-01 7.54299612e-01] [6.84660052e-01 3.15339948e-01 7.54299612e-01] [3.15339948e-01 6.84660052e-01 2.45700388e-01] [6.84660052e-01 3.15339948e-01 2.45700388e-01] [1.84660052e-01 1.84660052e-01 7.45700388e-01] [8.15339948e-01 8.15339948e-01 7.45700388e-01]] cellpar = Cell([[8.678383781530966, -1.253603691783259e-35, 1.286385806639434e-31], [-9.664091141646038e-36, 8.678383781530943, 8.496292377956936e-18], [2.2997182089980417e-31, 4.626803884727645e-18, 4.642766868052152]]) forces = [[ 4.28657634e-09 4.28657634e-09 4.19652017e-27] [-4.28657634e-09 -4.28657634e-09 -4.19663462e-27] [-4.28657634e-09 4.28657634e-09 4.19663462e-27] [ 4.28657634e-09 -4.28657634e-09 -4.19660601e-27] [ 1.76735736e-09 -6.03555560e-09 -5.90891649e-27] [-1.76735736e-09 6.03555560e-09 5.90880204e-27] [ 6.03555560e-09 1.76735736e-09 1.73033157e-27] [-6.03555560e-09 -1.76735736e-09 -1.73021712e-27] [-1.76735736e-09 -6.03555560e-09 -5.90880204e-27] [ 1.76735736e-09 6.03555560e-09 5.90891649e-27] [-6.03555560e-09 1.76735736e-09 1.73027435e-27] [ 6.03555560e-09 -1.76735736e-09 -1.73027435e-27] [-7.49482609e-09 1.78655689e-09 1.74907103e-27] [ 7.49482609e-09 -1.78655689e-09 -1.74907103e-27] [-1.78655689e-09 -7.49482609e-09 -7.33753969e-27] [ 1.78655689e-09 7.49482609e-09 7.33753969e-27] [ 7.49482609e-09 1.78655689e-09 1.74909249e-27] [-7.49482609e-09 -1.78655689e-09 -1.74909070e-27] [ 1.78655689e-09 -7.49482609e-09 -7.33756830e-27] [-1.78655689e-09 7.49482609e-09 7.33756830e-27] [ 6.95757066e-10 6.95757066e-10 -1.28193546e-09] [-6.95757066e-10 -6.95757066e-10 -1.28193546e-09] [-6.95757066e-10 6.95757066e-10 -1.28193546e-09] [ 6.95757066e-10 -6.95757066e-10 -1.28193546e-09] [-6.95757066e-10 6.95757066e-10 1.28193546e-09] [ 6.95757066e-10 -6.95757066e-10 1.28193546e-09] [ 6.95757066e-10 6.95757066e-10 1.28193546e-09] [-6.95757066e-10 -6.95757066e-10 1.28193546e-09]] stress = [-5.92509946e-11 -5.92509946e-11 -1.26515096e-10 -2.27027808e-26 -3.05917787e-34 -1.34176382e-50] energy per atom = -4.078152030788638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0