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 17:50:58 -74.331188 7.352174 BFGS: 1 17:50:59 -75.767273 3.479116 BFGS: 2 17:50:59 -76.326251 3.481320 BFGS: 3 17:50:59 -76.883359 3.483228 BFGS: 4 17:50:59 -77.438655 3.484818 BFGS: 5 17:51:00 -77.991450 3.486069 BFGS: 6 17:51:00 -78.541511 3.486966 BFGS: 7 17:51:01 -79.089040 3.487493 BFGS: 8 17:51:01 -79.634222 3.487637 BFGS: 9 17:51:02 -80.177225 3.487384 BFGS: 10 17:51:03 -80.718197 3.486721 BFGS: 11 17:51:03 -81.257268 3.485634 BFGS: 12 17:51:04 -81.794548 3.484109 BFGS: 13 17:51:04 -82.330128 3.482132 BFGS: 14 17:51:05 -82.864082 3.479688 BFGS: 15 17:51:05 -83.396464 3.476762 BFGS: 16 17:51:06 -83.927316 3.473339 BFGS: 17 17:51:07 -84.456659 3.469403 BFGS: 18 17:51:07 -84.984502 3.464938 BFGS: 19 17:51:07 -85.510838 3.459926 BFGS: 20 17:51:08 -86.035648 3.454352 BFGS: 21 17:51:08 -86.558899 3.448197 BFGS: 22 17:51:08 -87.080546 3.441445 BFGS: 23 17:51:09 -87.600533 3.434078 BFGS: 24 17:51:09 -88.118791 3.426081 BFGS: 25 17:51:09 -88.635242 3.417438 BFGS: 26 17:51:10 -89.149797 3.408135 BFGS: 27 17:51:11 -89.662358 3.398156 BFGS: 28 17:51:11 -90.172818 3.387488 BFGS: 29 17:51:11 -90.681061 3.376115 BFGS: 30 17:51:12 -91.186965 3.364022 BFGS: 31 17:51:12 -91.690403 3.351195 BFGS: 32 17:51:12 -92.191241 3.337620 BFGS: 33 17:51:13 -92.689343 3.323282 BFGS: 34 17:51:13 -93.184569 3.308167 BFGS: 35 17:51:13 -93.676778 3.292262 BFGS: 36 17:51:13 -94.165827 3.275553 BFGS: 37 17:51:14 -94.651575 3.258028 BFGS: 38 17:51:14 -95.133880 3.239676 BFGS: 39 17:51:14 -95.612604 3.220485 BFGS: 40 17:51:15 -96.087612 3.200445 BFGS: 41 17:51:15 -96.558771 3.179547 BFGS: 42 17:51:15 -97.025955 3.157781 BFGS: 43 17:51:16 -97.489041 3.135139 BFGS: 44 17:51:16 -97.947910 3.111613 BFGS: 45 17:51:16 -98.402451 3.087194 BFGS: 46 17:51:17 -98.852556 3.061875 BFGS: 47 17:51:17 -99.298124 3.035649 BFGS: 48 17:51:17 -99.739059 3.008508 BFGS: 49 17:51:17 -100.175269 2.980447 BFGS: 50 17:51:17 -100.606668 2.951456 BFGS: 51 17:51:18 -101.033174 2.921530 BFGS: 52 17:51:18 -101.454711 2.890661 BFGS: 53 17:51:19 -101.871205 2.858842 BFGS: 54 17:51:19 -102.282585 2.826066 BFGS: 55 17:51:19 -102.688784 2.792324 BFGS: 56 17:51:19 -103.089735 2.757609 BFGS: 57 17:51:19 -103.485376 2.721912 BFGS: 58 17:51:20 -103.875643 2.685224 BFGS: 59 17:51:20 -104.260474 2.647538 BFGS: 60 17:51:20 -104.639805 2.608842 BFGS: 61 17:51:20 -105.013572 2.569129 BFGS: 62 17:51:20 -105.381710 2.528387 BFGS: 63 17:51:20 -105.744151 2.486608 BFGS: 64 17:51:21 -106.100822 2.443781 BFGS: 65 17:51:21 -106.451650 2.399893 BFGS: 66 17:51:21 -106.796554 2.354933 BFGS: 67 17:51:21 -107.135454 2.308888 BFGS: 68 17:51:22 -107.468259 2.261744 BFGS: 69 17:51:22 -107.794879 2.213488 BFGS: 70 17:51:22 -108.115216 2.164104 BFGS: 71 17:51:22 -108.429167 2.113577 BFGS: 72 17:51:22 -108.736622 2.061892 BFGS: 73 17:51:22 -109.037468 2.009032 BFGS: 74 17:51:22 -109.331584 1.954978 BFGS: 75 17:51:22 -109.618842 1.899714 BFGS: 76 17:51:22 -109.899108 1.843219 BFGS: 77 17:51:22 -110.172243 1.785473 BFGS: 78 17:51:23 -110.438098 1.726454 BFGS: 79 17:51:23 -110.696518 1.666139 BFGS: 80 17:51:23 -110.947340 1.604503 BFGS: 81 17:51:23 -111.190394 1.541519 BFGS: 82 17:51:24 -111.425500 1.477158 BFGS: 83 17:51:24 -111.652469 1.411386 BFGS: 84 17:51:24 -111.871102 1.344168 BFGS: 85 17:51:24 -112.081193 1.275464 BFGS: 86 17:51:24 -112.282520 1.205230 BFGS: 87 17:51:25 -112.474852 1.133431 BFGS: 88 17:51:25 -112.657946 1.060033 BFGS: 89 17:51:25 -112.831547 0.985004 BFGS: 90 17:51:25 -112.995388 0.908313 BFGS: 91 17:51:25 -113.149190 0.829926 BFGS: 92 17:51:25 -113.292660 0.749813 BFGS: 93 17:51:25 -113.425493 0.667945 BFGS: 94 17:51:25 -113.547371 0.584295 BFGS: 95 17:51:25 -113.657963 0.498842 BFGS: 96 17:51:26 -113.756929 0.446770 BFGS: 97 17:51:26 -113.843918 0.424799 BFGS: 98 17:51:26 -113.918580 0.398743 BFGS: 99 17:51:26 -113.980581 0.367928 BFGS: 100 17:51:27 -114.029642 0.331303 BFGS: 101 17:51:27 -114.065655 0.292714 BFGS: 102 17:51:28 -114.089136 0.252259 BFGS: 103 17:51:28 -114.101559 0.218989 BFGS: 104 17:51:28 -114.116534 0.231817 BFGS: 105 17:51:28 -114.146282 0.193656 BFGS: 106 17:51:28 -114.166593 0.100091 BFGS: 107 17:51:28 -114.173189 0.057489 BFGS: 108 17:51:28 -114.174216 0.047563 BFGS: 109 17:51:28 -114.174946 0.046106 BFGS: 110 17:51:28 -114.176600 0.041363 BFGS: 111 17:51:29 -114.179383 0.047249 BFGS: 112 17:51:29 -114.182656 0.048437 BFGS: 113 17:51:29 -114.184579 0.040732 BFGS: 114 17:51:29 -114.185236 0.041536 BFGS: 115 17:51:29 -114.185591 0.036937 BFGS: 116 17:51:29 -114.186169 0.027511 BFGS: 117 17:51:29 -114.186952 0.026207 BFGS: 118 17:51:30 -114.187580 0.022101 BFGS: 119 17:51:30 -114.187829 0.018376 BFGS: 120 17:51:30 -114.187918 0.015342 BFGS: 121 17:51:30 -114.187999 0.011037 BFGS: 122 17:51:30 -114.188092 0.011090 BFGS: 123 17:51:30 -114.188145 0.009157 BFGS: 124 17:51:30 -114.188160 0.007410 BFGS: 125 17:51:30 -114.188167 0.006579 BFGS: 126 17:51:30 -114.188176 0.005663 BFGS: 127 17:51:30 -114.188189 0.004827 BFGS: 128 17:51:31 -114.188201 0.004632 BFGS: 129 17:51:31 -114.188206 0.005016 BFGS: 130 17:51:31 -114.188209 0.005348 BFGS: 131 17:51:31 -114.188212 0.005593 BFGS: 132 17:51:31 -114.188220 0.005607 BFGS: 133 17:51:31 -114.188232 0.004886 BFGS: 134 17:51:31 -114.188244 0.003218 BFGS: 135 17:51:31 -114.188250 0.001937 BFGS: 136 17:51:31 -114.188252 0.001904 BFGS: 137 17:51:31 -114.188252 0.001963 BFGS: 138 17:51:31 -114.188254 0.001724 BFGS: 139 17:51:31 -114.188256 0.001088 BFGS: 140 17:51:31 -114.188257 0.000421 BFGS: 141 17:51:31 -114.188257 0.000234 BFGS: 142 17:51:32 -114.188257 0.000131 BFGS: 143 17:51:32 -114.188257 0.000117 BFGS: 144 17:51:32 -114.188257 0.000080 BFGS: 145 17:51:32 -114.188257 0.000034 BFGS: 146 17:51:32 -114.188257 0.000013 BFGS: 147 17:51:32 -114.188257 0.000002 BFGS: 148 17:51:32 -114.188257 0.000000 BFGS: 149 17:51:32 -114.188257 0.000000 Minimization converged after 149 steps. Maximum force component: 7.494824910865574e-09 eV/Angstrom Maximum stress component: 1.2651471442306735e-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 0.00000000e+00] [5.99119219e-01 5.99119219e-01 7.30089793e-33] [9.91192189e-02 9.00880781e-01 5.00000000e-01] [9.00880781e-01 9.91192189e-02 5.00000000e-01] [4.69124110e-01 1.27556454e-01 0.00000000e+00] [5.30875890e-01 8.72443546e-01 2.65487197e-33] [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 7.30089793e-33] [7.58257862e-01 6.04373645e-02 0.00000000e+00] [2.41742138e-01 9.39562636e-01 0.00000000e+00] [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 4.64602596e-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([[8.678383781530941, 3.246381332023835e-36, 2.2297987399050824e-31], [-3.446800017978433e-36, 8.67838378153097, -3.9799492721187945e-17], [2.4545704274459266e-32, -2.149771289656098e-17, 4.642766868052153]]) forces = [[ 4.28657324e-09 4.28657324e-09 -1.96584347e-26] [-4.28657324e-09 -4.28657324e-09 1.96584347e-26] [-4.28657324e-09 4.28657324e-09 -1.96584347e-26] [ 4.28657324e-09 -4.28657324e-09 1.96583774e-26] [ 1.76735859e-09 -6.03555222e-09 2.76795667e-26] [-1.76735859e-09 6.03555222e-09 -2.76793378e-26] [ 6.03555222e-09 1.76735859e-09 -8.10525019e-27] [-6.03555222e-09 -1.76735859e-09 8.10530742e-27] [-1.76735859e-09 -6.03555222e-09 2.76793378e-26] [ 1.76735859e-09 6.03555222e-09 -2.76794523e-26] [-6.03555222e-09 1.76735859e-09 -8.10519296e-27] [ 6.03555222e-09 -1.76735859e-09 8.10519296e-27] [-7.49482491e-09 1.78655809e-09 -8.19324283e-27] [ 7.49482491e-09 -1.78655809e-09 8.19324283e-27] [-1.78655809e-09 -7.49482491e-09 3.43715194e-26] [ 1.78655809e-09 7.49482491e-09 -3.43716338e-26] [ 7.49482491e-09 1.78655809e-09 -8.19324283e-27] [-7.49482491e-09 -1.78655809e-09 8.19324283e-27] [ 1.78655809e-09 -7.49482491e-09 3.43716338e-26] [-1.78655809e-09 7.49482491e-09 -3.43715766e-26] [ 6.95757585e-10 6.95757585e-10 -1.28193597e-09] [-6.95757585e-10 -6.95757585e-10 -1.28193597e-09] [-6.95757585e-10 6.95757585e-10 -1.28193597e-09] [ 6.95757585e-10 -6.95757585e-10 -1.28193597e-09] [-6.95757585e-10 6.95757585e-10 1.28193597e-09] [ 6.95757585e-10 -6.95757585e-10 1.28193597e-09] [ 6.95757585e-10 6.95757585e-10 1.28193597e-09] [-6.95757585e-10 -6.95757585e-10 1.28193597e-09]] stress = [-5.92507660e-11 -5.92507660e-11 -1.26514714e-10 -3.82847532e-27 -6.11835577e-34 -2.68352764e-50] energy per atom = -4.078152030788635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0