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