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_LeeShimPark_2001_FeCr__MO_150993986463_000 ==== 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 12:04:32 -75.498753 3.449329 BFGS: 1 12:04:32 -76.061905 3.450009 BFGS: 2 12:04:32 -76.630860 3.450184 BFGS: 3 12:04:33 -77.197572 3.449813 BFGS: 4 12:04:33 -77.762228 3.448886 BFGS: 5 12:04:33 -78.324971 3.447398 BFGS: 6 12:04:34 -78.885910 3.445351 BFGS: 7 12:04:34 -79.445116 3.442759 BFGS: 8 12:04:35 -80.002629 3.439653 BFGS: 9 12:04:35 -80.558448 3.436074 BFGS: 10 12:04:36 -81.112534 3.432049 BFGS: 11 12:04:36 -81.664821 3.427597 BFGS: 12 12:04:37 -82.215216 3.422731 BFGS: 13 12:04:37 -82.763607 3.417466 BFGS: 14 12:04:37 -83.309858 3.411811 BFGS: 15 12:04:38 -83.853810 3.405770 BFGS: 16 12:04:38 -84.395286 3.399346 BFGS: 17 12:04:39 -84.934086 3.392538 BFGS: 18 12:04:39 -85.469995 3.385338 BFGS: 19 12:04:40 -86.002779 3.377739 BFGS: 20 12:04:41 -86.532201 3.369731 BFGS: 21 12:04:41 -87.058019 3.361300 BFGS: 22 12:04:42 -87.579994 3.352430 BFGS: 23 12:04:42 -88.097893 3.343104 BFGS: 24 12:04:43 -88.611497 3.333300 BFGS: 25 12:04:43 -89.120599 3.322994 BFGS: 26 12:04:44 -89.625013 3.312161 BFGS: 27 12:04:44 -90.124576 3.300774 BFGS: 28 12:04:45 -90.619147 3.288809 BFGS: 29 12:04:45 -91.108615 3.276239 BFGS: 30 12:04:46 -91.592897 3.263043 BFGS: 31 12:04:46 -92.071936 3.249196 BFGS: 32 12:04:47 -92.545707 3.234679 BFGS: 33 12:04:47 -93.014211 3.219471 BFGS: 34 12:04:48 -93.477471 3.203554 BFGS: 35 12:04:48 -93.935536 3.186912 BFGS: 36 12:04:48 -94.388474 3.169530 BFGS: 37 12:04:49 -94.836368 3.151393 BFGS: 38 12:04:49 -95.279318 3.132491 BFGS: 39 12:04:50 -95.717434 3.112810 BFGS: 40 12:04:50 -96.150833 3.092342 BFGS: 41 12:04:51 -96.579638 3.071077 BFGS: 42 12:04:51 -97.003975 3.049007 BFGS: 43 12:04:52 -97.423972 3.026122 BFGS: 44 12:04:52 -97.839754 3.002417 BFGS: 45 12:04:53 -98.251442 2.977882 BFGS: 46 12:04:53 -98.659156 2.952511 BFGS: 47 12:04:54 -99.063007 2.926297 BFGS: 48 12:04:54 -99.463100 2.899231 BFGS: 49 12:04:55 -99.859532 2.871307 BFGS: 50 12:04:55 -100.252392 2.842515 BFGS: 51 12:04:56 -100.641758 2.812849 BFGS: 52 12:04:56 -101.027700 2.782300 BFGS: 53 12:04:57 -101.410277 2.750860 BFGS: 54 12:04:57 -101.789536 2.718521 BFGS: 55 12:04:58 -102.165516 2.685273 BFGS: 56 12:04:58 -102.538242 2.651108 BFGS: 57 12:04:59 -102.907729 2.616017 BFGS: 58 12:04:59 -103.273982 2.579992 BFGS: 59 12:05:00 -103.636992 2.543024 BFGS: 60 12:05:00 -103.996740 2.505105 BFGS: 61 12:05:01 -104.353195 2.466227 BFGS: 62 12:05:01 -104.706315 2.426382 BFGS: 63 12:05:02 -105.056045 2.385563 BFGS: 64 12:05:03 -105.402320 2.343765 BFGS: 65 12:05:03 -105.745063 2.300981 BFGS: 66 12:05:03 -106.084181 2.257207 BFGS: 67 12:05:04 -106.419575 2.212439 BFGS: 68 12:05:04 -106.751128 2.166673 BFGS: 69 12:05:05 -107.078715 2.119906 BFGS: 70 12:05:05 -107.402197 2.072134 BFGS: 71 12:05:05 -107.721425 2.023355 BFGS: 72 12:05:06 -108.036241 1.973566 BFGS: 73 12:05:06 -108.346473 1.922766 BFGS: 74 12:05:07 -108.651943 1.870952 BFGS: 75 12:05:07 -108.952459 1.818124 BFGS: 76 12:05:07 -109.247822 1.764280 BFGS: 77 12:05:08 -109.537823 1.709419 BFGS: 78 12:05:08 -109.822244 1.653538 BFGS: 79 12:05:09 -110.100858 1.596633 BFGS: 80 12:05:09 -110.373428 1.538698 BFGS: 81 12:05:09 -110.639709 1.479724 BFGS: 82 12:05:10 -110.899447 1.419700 BFGS: 83 12:05:10 -111.152378 1.358608 BFGS: 84 12:05:11 -111.398226 1.296425 BFGS: 85 12:05:11 -111.636699 1.233100 BFGS: 86 12:05:11 -111.867473 1.168541 BFGS: 87 12:05:12 -112.090190 1.102640 BFGS: 88 12:05:12 -112.304452 1.035274 BFGS: 89 12:05:13 -112.509820 0.966302 BFGS: 90 12:05:13 -112.705814 0.895561 BFGS: 91 12:05:13 -112.891911 0.822927 BFGS: 92 12:05:14 -113.067557 0.748319 BFGS: 93 12:05:14 -113.232170 0.671663 BFGS: 94 12:05:15 -113.385144 0.592889 BFGS: 95 12:05:15 -113.525845 0.555283 BFGS: 96 12:05:16 -113.653615 0.520327 BFGS: 97 12:05:16 -113.767766 0.481510 BFGS: 98 12:05:16 -113.867581 0.438658 BFGS: 99 12:05:17 -113.952306 0.391502 BFGS: 100 12:05:17 -114.021155 0.339624 BFGS: 101 12:05:18 -114.073326 0.282228 BFGS: 102 12:05:18 -114.108108 0.217419 BFGS: 103 12:05:19 -114.125101 0.211320 BFGS: 104 12:05:19 -114.133319 0.214521 BFGS: 105 12:05:19 -114.165841 0.162804 BFGS: 106 12:05:20 -114.179538 0.079089 BFGS: 107 12:05:20 -114.183714 0.052734 BFGS: 108 12:05:21 -114.184536 0.047754 BFGS: 109 12:05:21 -114.185445 0.045050 BFGS: 110 12:05:22 -114.186319 0.032249 BFGS: 111 12:05:22 -114.186795 0.015886 BFGS: 112 12:05:22 -114.186923 0.013094 BFGS: 113 12:05:23 -114.186984 0.014423 BFGS: 114 12:05:23 -114.187106 0.015755 BFGS: 115 12:05:23 -114.187336 0.016773 BFGS: 116 12:05:24 -114.187661 0.015807 BFGS: 117 12:05:24 -114.187916 0.015129 BFGS: 118 12:05:25 -114.188022 0.015746 BFGS: 119 12:05:25 -114.188065 0.014102 BFGS: 120 12:05:26 -114.188110 0.010781 BFGS: 121 12:05:26 -114.188162 0.005680 BFGS: 122 12:05:26 -114.188195 0.005975 BFGS: 123 12:05:27 -114.188206 0.005709 BFGS: 124 12:05:27 -114.188212 0.005046 BFGS: 125 12:05:28 -114.188220 0.005315 BFGS: 126 12:05:28 -114.188230 0.005143 BFGS: 127 12:05:29 -114.188237 0.004267 BFGS: 128 12:05:29 -114.188239 0.003540 BFGS: 129 12:05:29 -114.188240 0.003225 BFGS: 130 12:05:30 -114.188241 0.002863 BFGS: 131 12:05:30 -114.188243 0.002272 BFGS: 132 12:05:30 -114.188247 0.001869 BFGS: 133 12:05:31 -114.188250 0.001479 BFGS: 134 12:05:31 -114.188252 0.001522 BFGS: 135 12:05:32 -114.188253 0.001356 BFGS: 136 12:05:32 -114.188253 0.001283 BFGS: 137 12:05:32 -114.188254 0.001294 BFGS: 138 12:05:33 -114.188256 0.000997 BFGS: 139 12:05:33 -114.188257 0.000627 BFGS: 140 12:05:34 -114.188257 0.000427 BFGS: 141 12:05:34 -114.188257 0.000308 BFGS: 142 12:05:34 -114.188257 0.000248 BFGS: 143 12:05:34 -114.188257 0.000155 BFGS: 144 12:05:35 -114.188257 0.000085 BFGS: 145 12:05:35 -114.188257 0.000028 BFGS: 146 12:05:36 -114.188257 0.000008 BFGS: 147 12:05:36 -114.188257 0.000001 BFGS: 148 12:05:36 -114.188257 0.000000 BFGS: 149 12:05:37 -114.188257 0.000000 Minimization converged after 149 steps. Maximum force component: 1.0354220961530954e-09 eV/Angstrom Maximum stress component: 2.2480096875694943e-11 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 = [[4.00881025e-01 4.00881025e-01 0.00000000e+00] [5.99118975e-01 5.99118975e-01 0.00000000e+00] [9.91189751e-02 9.00881025e-01 5.00000000e-01] [9.00881025e-01 9.91189751e-02 5.00000000e-01] [4.69124238e-01 1.27556455e-01 9.78983649e-33] [5.30875762e-01 8.72443545e-01 0.00000000e+00] [3.72443545e-01 9.69124238e-01 5.00000000e-01] [6.27556455e-01 3.08757621e-02 5.00000000e-01] [3.08757621e-02 6.27556455e-01 5.00000000e-01] [9.69124238e-01 3.72443545e-01 5.00000000e-01] [1.27556455e-01 4.69124238e-01 1.75885198e-32] [8.72443545e-01 5.30875762e-01 0.00000000e+00] [7.58258215e-01 6.04369810e-02 0.00000000e+00] [2.41741785e-01 9.39563019e-01 1.46017900e-32] [4.39563019e-01 2.58258215e-01 5.00000000e-01] [5.60436981e-01 7.41741785e-01 5.00000000e-01] [7.41741785e-01 5.60436981e-01 5.00000000e-01] [2.58258215e-01 4.39563019e-01 5.00000000e-01] [6.04369810e-02 7.58258215e-01 1.32743546e-33] [9.39563019e-01 2.41741785e-01 0.00000000e+00] [1.84660406e-01 1.84660406e-01 2.54299911e-01] [8.15339594e-01 8.15339594e-01 2.54299911e-01] [3.15339594e-01 6.84660406e-01 7.54299911e-01] [6.84660406e-01 3.15339594e-01 7.54299911e-01] [3.15339594e-01 6.84660406e-01 2.45700089e-01] [6.84660406e-01 3.15339594e-01 2.45700089e-01] [1.84660406e-01 1.84660406e-01 7.45700089e-01] [8.15339594e-01 8.15339594e-01 7.45700089e-01]] cellpar = Cell([[8.678381621338156, 6.774997848097984e-36, -3.180203675968506e-31], [-1.1558996602552665e-36, 8.678381621338124, 2.4498686707044194e-17], [-4.331703582813299e-32, 1.2913801604584897e-17, 4.642768723773235]]) forces = [[-2.89801287e-10 -2.89801287e-10 -8.18099767e-28] [ 2.89801287e-10 2.89801287e-10 8.18114074e-28] [ 2.89801287e-10 -2.89801287e-10 -8.18099767e-28] [-2.89801287e-10 2.89801287e-10 8.18099767e-28] [ 2.75203235e-10 1.03542210e-09 2.92292208e-27] [-2.75203235e-10 -1.03542210e-09 -2.92295471e-27] [-1.03542210e-09 2.75203235e-10 7.76918725e-28] [ 1.03542210e-09 -2.75203235e-10 -7.76872228e-28] [-2.75203235e-10 1.03542210e-09 2.92296500e-27] [ 2.75203235e-10 -1.03542210e-09 -2.92293012e-27] [ 1.03542210e-09 2.75203235e-10 7.76865075e-28] [-1.03542210e-09 -2.75203235e-10 -7.76893688e-28] [-6.74724372e-10 6.85054309e-10 1.93389137e-27] [ 6.74724372e-10 -6.85054309e-10 -1.93389181e-27] [-6.85054309e-10 -6.74724372e-10 -1.90472415e-27] [ 6.85054309e-10 6.74724372e-10 1.90472415e-27] [ 6.74724372e-10 6.85054309e-10 1.93388511e-27] [-6.74724372e-10 -6.85054309e-10 -1.93388511e-27] [ 6.85054309e-10 -6.74724372e-10 -1.90472415e-27] [-6.85054309e-10 6.74724372e-10 1.90472415e-27] [ 4.32298345e-10 4.32298345e-10 -5.03321881e-11] [-4.32298345e-10 -4.32298345e-10 -5.03321881e-11] [-4.32298345e-10 4.32298345e-10 -5.03321881e-11] [ 4.32298345e-10 -4.32298345e-10 -5.03321881e-11] [-4.32298345e-10 4.32298345e-10 5.03321881e-11] [ 4.32298345e-10 -4.32298345e-10 5.03321881e-11] [ 4.32298345e-10 4.32298345e-10 5.03321881e-11] [-4.32298345e-10 -4.32298345e-10 5.03321881e-11]] stress = [-2.24800969e-11 -2.24800969e-11 -1.34233118e-11 2.23342953e-27 -1.73895197e-43 -7.62682093e-60] energy per atom = -4.078152039674821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0