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: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 17:38:51 -65.735923 3.9115 BFGS: 1 17:38:51 -66.670946 3.9319 BFGS: 2 17:38:52 -67.617063 3.9478 BFGS: 3 17:38:53 -68.571788 3.9600 BFGS: 4 17:38:54 -69.539027 3.9733 BFGS: 5 17:38:55 -70.517444 3.9874 BFGS: 6 17:38:56 -71.486295 3.9891 BFGS: 7 17:38:56 -72.422934 3.9806 BFGS: 8 17:38:57 -73.314433 3.9650 BFGS: 9 17:38:58 -74.155832 3.9451 BFGS: 10 17:38:59 -74.947726 3.9239 BFGS: 11 17:38:59 -75.695114 3.9021 BFGS: 12 17:39:00 -76.403255 3.8801 BFGS: 13 17:39:00 -77.076838 3.8580 BFGS: 14 17:39:00 -77.719979 3.8365 BFGS: 15 17:39:01 -78.336243 3.8161 BFGS: 16 17:39:01 -78.928687 3.7967 BFGS: 17 17:39:01 -79.499925 3.7785 BFGS: 18 17:39:02 -80.051959 3.7614 BFGS: 19 17:39:02 -80.586383 3.7456 BFGS: 20 17:39:03 -81.104584 3.7309 BFGS: 21 17:39:03 -81.607760 3.7175 BFGS: 22 17:39:04 -82.096949 3.7053 BFGS: 23 17:39:04 -82.573062 3.6945 BFGS: 24 17:39:05 -83.036903 3.6850 BFGS: 25 17:39:05 -83.489025 3.6764 BFGS: 26 17:39:05 -83.929626 3.6676 BFGS: 27 17:39:05 -84.358833 3.6582 BFGS: 28 17:39:06 -84.776897 3.6481 BFGS: 29 17:39:06 -85.184272 3.6371 BFGS: 30 17:39:06 -85.581623 3.6251 BFGS: 31 17:39:07 -85.969751 3.6117 BFGS: 32 17:39:07 -86.349471 3.5969 BFGS: 33 17:39:07 -86.721535 3.5806 BFGS: 34 17:39:08 -87.086610 3.5628 BFGS: 35 17:39:08 -87.445290 3.5434 BFGS: 36 17:39:08 -87.798113 3.5225 BFGS: 37 17:39:08 -88.145575 3.5001 BFGS: 38 17:39:09 -88.488144 3.4761 BFGS: 39 17:39:09 -88.826267 3.4507 BFGS: 40 17:39:09 -89.160366 3.4237 BFGS: 41 17:39:09 -89.490800 3.3953 BFGS: 42 17:39:10 -89.817914 3.3654 BFGS: 43 17:39:10 -90.142079 3.3341 BFGS: 44 17:39:10 -90.463751 3.3014 BFGS: 45 17:39:11 -90.783386 3.2674 BFGS: 46 17:39:11 -91.101507 3.2323 BFGS: 47 17:39:11 -91.418707 3.1961 BFGS: 48 17:39:11 -91.735708 3.1588 BFGS: 49 17:39:12 -92.053411 3.1204 BFGS: 50 17:39:12 -92.372968 3.0808 BFGS: 51 17:39:12 -92.695894 3.0401 BFGS: 52 17:39:12 -93.024236 2.9979 BFGS: 53 17:39:13 -93.360839 2.9541 BFGS: 54 17:39:13 -93.709695 2.9083 BFGS: 55 17:39:13 -94.075426 2.8600 BFGS: 56 17:39:14 -94.455058 2.8089 BFGS: 57 17:39:14 -94.821941 2.7575 BFGS: 58 17:39:14 -95.179910 2.7051 BFGS: 59 17:39:14 -95.527182 2.6523 BFGS: 60 17:39:15 -95.866122 2.5990 BFGS: 61 17:39:15 -96.196988 2.5454 BFGS: 62 17:39:15 -96.520920 2.4917 BFGS: 63 17:39:15 -96.838989 2.4380 BFGS: 64 17:39:16 -97.152382 2.3845 BFGS: 65 17:39:16 -97.462039 2.3311 BFGS: 66 17:39:16 -97.768883 2.2779 BFGS: 67 17:39:16 -98.073930 2.2249 BFGS: 68 17:39:17 -98.376525 2.1724 BFGS: 69 17:39:17 -98.674801 2.1210 BFGS: 70 17:39:17 -98.969503 2.0708 BFGS: 71 17:39:17 -99.261272 2.0217 BFGS: 72 17:39:18 -99.550782 1.9737 BFGS: 73 17:39:18 -99.838643 1.9269 BFGS: 74 17:39:18 -100.125432 1.8811 BFGS: 75 17:39:18 -100.411719 1.8362 BFGS: 76 17:39:18 -100.698107 1.7922 BFGS: 77 17:39:19 -100.985264 1.7489 BFGS: 78 17:39:19 -101.273969 1.7059 BFGS: 79 17:39:19 -101.565156 1.6630 BFGS: 80 17:39:19 -101.859951 1.6194 BFGS: 81 17:39:20 -102.159755 1.5739 BFGS: 82 17:39:20 -102.466423 1.5245 BFGS: 83 17:39:20 -102.782580 1.5145 BFGS: 84 17:39:20 -103.096600 1.5183 BFGS: 85 17:39:21 -103.389741 1.5269 BFGS: 86 17:39:21 -103.665376 1.5390 BFGS: 87 17:39:21 -103.941630 1.5450 BFGS: 88 17:39:21 -104.208514 1.5501 BFGS: 89 17:39:22 -104.472643 1.5509 BFGS: 90 17:39:22 -104.731348 1.5486 BFGS: 91 17:39:22 -104.985896 1.5426 BFGS: 92 17:39:22 -105.236212 1.5328 BFGS: 93 17:39:23 -105.482468 1.5189 BFGS: 94 17:39:23 -105.724787 1.5008 BFGS: 95 17:39:23 -105.963241 1.4781 BFGS: 96 17:39:24 -106.197823 1.4505 BFGS: 97 17:39:24 -106.428397 1.4176 BFGS: 98 17:39:24 -106.654627 1.3791 BFGS: 99 17:39:24 -106.875921 1.3343 BFGS: 100 17:39:25 -107.091366 1.2826 BFGS: 101 17:39:25 -107.299688 1.2237 BFGS: 102 17:39:25 -107.499199 1.1575 BFGS: 103 17:39:26 -107.687924 1.0841 BFGS: 104 17:39:26 -107.863832 1.0027 BFGS: 105 17:39:26 -108.024967 0.9118 BFGS: 106 17:39:26 -108.169670 0.8120 BFGS: 107 17:39:27 -108.296709 0.7033 BFGS: 108 17:39:27 -108.405184 0.5860 BFGS: 109 17:39:27 -108.494949 0.4995 BFGS: 110 17:39:28 -108.566689 0.5914 BFGS: 111 17:39:28 -108.622552 0.6811 BFGS: 112 17:39:28 -108.661489 0.7218 BFGS: 113 17:39:28 -108.716380 0.7013 BFGS: 114 17:39:29 -108.801094 0.5841 BFGS: 115 17:39:29 -108.848643 0.4814 BFGS: 116 17:39:29 -108.885257 0.3833 BFGS: 117 17:39:29 -108.913085 0.2895 BFGS: 118 17:39:30 -108.933397 0.1999 BFGS: 119 17:39:30 -108.947534 0.1146 BFGS: 120 17:39:30 -108.957018 0.1563 BFGS: 121 17:39:30 -108.963016 0.1796 BFGS: 122 17:39:31 -108.971043 0.1927 BFGS: 123 17:39:31 -108.980057 0.1727 BFGS: 124 17:39:31 -108.989554 0.1146 BFGS: 125 17:39:32 -108.994541 0.0886 BFGS: 126 17:39:32 -109.001352 0.0704 BFGS: 127 17:39:32 -109.005767 0.0745 BFGS: 128 17:39:32 -109.008233 0.0506 BFGS: 129 17:39:33 -109.008700 0.0322 BFGS: 130 17:39:33 -109.008833 0.0243 BFGS: 131 17:39:33 -109.008947 0.0193 BFGS: 132 17:39:34 -109.009073 0.0163 BFGS: 133 17:39:34 -109.009153 0.0169 BFGS: 134 17:39:34 -109.009207 0.0184 BFGS: 135 17:39:34 -109.009262 0.0190 BFGS: 136 17:39:35 -109.009335 0.0170 BFGS: 137 17:39:35 -109.009402 0.0120 BFGS: 138 17:39:35 -109.009441 0.0079 BFGS: 139 17:39:35 -109.009463 0.0080 BFGS: 140 17:39:36 -109.009482 0.0080 BFGS: 141 17:39:36 -109.009500 0.0079 BFGS: 142 17:39:36 -109.009513 0.0061 BFGS: 143 17:39:36 -109.009521 0.0050 BFGS: 144 17:39:36 -109.009527 0.0048 BFGS: 145 17:39:37 -109.009533 0.0046 BFGS: 146 17:39:37 -109.009543 0.0047 BFGS: 147 17:39:37 -109.009550 0.0049 BFGS: 148 17:39:37 -109.009554 0.0050 BFGS: 149 17:39:37 -109.009555 0.0049 BFGS: 150 17:39:38 -109.009555 0.0049 BFGS: 151 17:39:38 -109.009556 0.0048 BFGS: 152 17:39:38 -109.009556 0.0048 BFGS: 153 17:39:38 -109.009556 0.0048 BFGS: 154 17:39:39 -109.009557 0.0048 BFGS: 155 17:39:39 -109.009558 0.0051 BFGS: 156 17:39:39 -109.009562 0.0058 BFGS: 157 17:39:39 -109.009570 0.0062 BFGS: 158 17:39:39 -109.009585 0.0055 BFGS: 159 17:39:40 -109.009599 0.0032 BFGS: 160 17:39:40 -109.009606 0.0008 BFGS: 161 17:39:40 -109.009607 0.0002 BFGS: 162 17:39:40 -109.009607 0.0000 BFGS: 163 17:39:41 -109.009607 0.0000 BFGS: 164 17:39:41 -109.009607 0.0000 BFGS: 165 17:39:41 -109.009607 0.0000 BFGS: 166 17:39:41 -109.009607 0.0000 Minimization converged after 166 steps. Maximum force component: 7.759862766609333e-09 eV/Angstrom Maximum stress component: 9.63199289493431e-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 = [[4.00221586e-01 4.00221586e-01 0.00000000e+00] [5.99778414e-01 5.99778414e-01 1.32677514e-32] [9.97784135e-02 9.00221586e-01 5.00000000e-01] [9.00221586e-01 9.97784135e-02 5.00000000e-01] [4.68640913e-01 1.31179719e-01 1.29360576e-32] [5.31359087e-01 8.68820281e-01 5.30710055e-33] [3.68820281e-01 9.68640913e-01 5.00000000e-01] [6.31179719e-01 3.13590869e-02 5.00000000e-01] [3.13590869e-02 6.31179719e-01 5.00000000e-01] [9.68640913e-01 3.68820281e-01 5.00000000e-01] [1.31179719e-01 4.68640913e-01 9.28742596e-33] [8.68820281e-01 5.31359087e-01 0.00000000e+00] [7.52176571e-01 5.55345266e-02 0.00000000e+00] [2.47823429e-01 9.44465473e-01 1.06142011e-32] [4.44465473e-01 2.52176571e-01 5.00000000e-01] [5.55534527e-01 7.47823429e-01 5.00000000e-01] [7.47823429e-01 5.55534527e-01 5.00000000e-01] [2.52176571e-01 4.44465473e-01 5.00000000e-01] [5.55345266e-02 7.52176571e-01 0.00000000e+00] [9.44465473e-01 2.47823429e-01 6.63387569e-34] [1.88523453e-01 1.88523453e-01 2.54397333e-01] [8.11476547e-01 8.11476547e-01 2.54397333e-01] [3.11476547e-01 6.88523453e-01 7.54397333e-01] [6.88523453e-01 3.11476547e-01 7.54397333e-01] [3.11476547e-01 6.88523453e-01 2.45602667e-01] [6.88523453e-01 3.11476547e-01 2.45602667e-01] [1.88523453e-01 1.88523453e-01 7.45602667e-01] [8.11476547e-01 8.11476547e-01 7.45602667e-01]] cellpar = Cell([[8.701929742923113, 4.3982340610221877e-36, 4.075081641644431e-31], [-3.3425912712335016e-35, 8.701929742923104, -6.748000287626898e-17], [8.357453968954592e-32, -3.6709251601102966e-17, 4.645079370902773]]) forces = [[-4.69072116e-09 -4.69072116e-09 3.63746763e-26] [ 4.69072116e-09 4.69072116e-09 -3.63746763e-26] [ 4.69072116e-09 -4.69072116e-09 3.63746763e-26] [-4.69072116e-09 4.69072116e-09 -3.63746763e-26] [ 8.94346559e-10 2.21782446e-09 -1.71982890e-26] [-8.94346559e-10 -2.21782446e-09 1.71983462e-26] [-2.21782446e-09 8.94346559e-10 -6.93524447e-27] [ 2.21782446e-09 -8.94346559e-10 6.93518721e-27] [-8.94346559e-10 2.21782446e-09 -1.71983462e-26] [ 8.94346559e-10 -2.21782446e-09 1.71983462e-26] [ 2.21782446e-09 8.94346559e-10 -6.93524447e-27] [-2.21782446e-09 -8.94346559e-10 6.93530172e-27] [-7.75986277e-09 -4.26986101e-11 3.31082105e-28] [ 7.75986277e-09 4.26986101e-11 -3.31024850e-28] [ 4.26986101e-11 -7.75986277e-09 6.01745910e-26] [-4.26986101e-11 7.75986277e-09 -6.01745910e-26] [ 7.75986277e-09 -4.26986101e-11 3.31167988e-28] [-7.75986277e-09 4.26986101e-11 -3.31110733e-28] [-4.26986101e-11 -7.75986277e-09 6.01745910e-26] [ 4.26986101e-11 7.75986277e-09 -6.01747342e-26] [ 5.23460024e-09 5.23460024e-09 5.81836485e-10] [-5.23460024e-09 -5.23460024e-09 5.81836485e-10] [-5.23460024e-09 5.23460024e-09 5.81836485e-10] [ 5.23460024e-09 -5.23460024e-09 5.81836485e-10] [-5.23460024e-09 5.23460024e-09 -5.81836485e-10] [ 5.23460024e-09 -5.23460024e-09 -5.81836485e-10] [ 5.23460024e-09 5.23460024e-09 -5.81836485e-10] [-5.23460024e-09 -5.23460024e-09 -5.81836485e-10]] stress = [-9.63199289e-11 -9.63199289e-11 -4.52900747e-12 -1.92279137e-26 1.70977503e-42 -3.03971522e-58] energy per atom = -3.892764890705654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0