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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_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 09:53:22 -65.735923 3.911468 BFGS: 1 09:53:23 -66.670946 3.931871 BFGS: 2 09:53:23 -67.617063 3.947802 BFGS: 3 09:53:23 -68.571788 3.959990 BFGS: 4 09:53:24 -69.539027 3.973310 BFGS: 5 09:53:24 -70.517444 3.987356 BFGS: 6 09:53:25 -71.486295 3.989060 BFGS: 7 09:53:25 -72.422934 3.980571 BFGS: 8 09:53:26 -73.314433 3.964993 BFGS: 9 09:53:26 -74.155832 3.945096 BFGS: 10 09:53:27 -74.947726 3.923856 BFGS: 11 09:53:28 -75.695114 3.902094 BFGS: 12 09:53:28 -76.403255 3.880070 BFGS: 13 09:53:29 -77.076838 3.858038 BFGS: 14 09:53:29 -77.719979 3.836525 BFGS: 15 09:53:30 -78.336243 3.816069 BFGS: 16 09:53:30 -78.928687 3.796718 BFGS: 17 09:53:31 -79.499925 3.778492 BFGS: 18 09:53:31 -80.051959 3.761430 BFGS: 19 09:53:32 -80.586383 3.745584 BFGS: 20 09:53:32 -81.104584 3.730921 BFGS: 21 09:53:33 -81.607760 3.717480 BFGS: 22 09:53:33 -82.096949 3.705318 BFGS: 23 09:53:33 -82.573062 3.694486 BFGS: 24 09:53:34 -83.036903 3.685020 BFGS: 25 09:53:35 -83.489025 3.676437 BFGS: 26 09:53:36 -83.929626 3.667569 BFGS: 27 09:53:37 -84.358833 3.658190 BFGS: 28 09:53:37 -84.776897 3.648118 BFGS: 29 09:53:38 -85.184272 3.637142 BFGS: 30 09:53:40 -85.581623 3.625055 BFGS: 31 09:53:40 -85.969751 3.611680 BFGS: 32 09:53:41 -86.349471 3.596887 BFGS: 33 09:53:42 -86.721535 3.580601 BFGS: 34 09:53:43 -87.086610 3.562783 BFGS: 35 09:53:44 -87.445290 3.543422 BFGS: 36 09:53:45 -87.798113 3.522516 BFGS: 37 09:53:45 -88.145575 3.500076 BFGS: 38 09:53:47 -88.488144 3.476116 BFGS: 39 09:53:47 -88.826267 3.450654 BFGS: 40 09:53:48 -89.160366 3.423710 BFGS: 41 09:53:49 -89.490800 3.395300 BFGS: 42 09:53:49 -89.817914 3.365441 BFGS: 43 09:53:50 -90.142079 3.334149 BFGS: 44 09:53:51 -90.463751 3.301440 BFGS: 45 09:53:52 -90.783386 3.267394 BFGS: 46 09:53:53 -91.101507 3.232261 BFGS: 47 09:53:54 -91.418707 3.196061 BFGS: 48 09:53:56 -91.735708 3.158781 BFGS: 49 09:53:57 -92.053411 3.120394 BFGS: 50 09:53:58 -92.372968 3.080847 BFGS: 51 09:53:59 -92.695894 3.040056 BFGS: 52 09:54:00 -93.024236 2.997882 BFGS: 53 09:54:00 -93.360839 2.954099 BFGS: 54 09:54:01 -93.709695 2.908326 BFGS: 55 09:54:02 -94.075426 2.859979 BFGS: 56 09:54:02 -94.455058 2.808915 BFGS: 57 09:54:03 -94.821941 2.757476 BFGS: 58 09:54:04 -95.179910 2.705097 BFGS: 59 09:54:05 -95.527182 2.652283 BFGS: 60 09:54:05 -95.866122 2.599001 BFGS: 61 09:54:06 -96.196988 2.545411 BFGS: 62 09:54:06 -96.520920 2.491657 BFGS: 63 09:54:07 -96.838989 2.438035 BFGS: 64 09:54:08 -97.152382 2.384528 BFGS: 65 09:54:08 -97.462039 2.331141 BFGS: 66 09:54:09 -97.768883 2.277884 BFGS: 67 09:54:10 -98.073930 2.224884 BFGS: 68 09:54:11 -98.376525 2.172435 BFGS: 69 09:54:11 -98.674801 2.121029 BFGS: 70 09:54:12 -98.969503 2.070761 BFGS: 71 09:54:13 -99.261272 2.021669 BFGS: 72 09:54:14 -99.550782 1.973721 BFGS: 73 09:54:15 -99.838643 1.926875 BFGS: 74 09:54:15 -100.125432 1.881075 BFGS: 75 09:54:16 -100.411719 1.836235 BFGS: 76 09:54:17 -100.698107 1.792234 BFGS: 77 09:54:18 -100.985264 1.748890 BFGS: 78 09:54:18 -101.273969 1.705938 BFGS: 79 09:54:19 -101.565156 1.662995 BFGS: 80 09:54:20 -101.859951 1.619350 BFGS: 81 09:54:20 -102.159755 1.573914 BFGS: 82 09:54:21 -102.466423 1.524453 BFGS: 83 09:54:22 -102.782580 1.514513 BFGS: 84 09:54:23 -103.096600 1.518347 BFGS: 85 09:54:24 -103.389741 1.526864 BFGS: 86 09:54:25 -103.665376 1.538997 BFGS: 87 09:54:26 -103.941630 1.545009 BFGS: 88 09:54:27 -104.208514 1.550150 BFGS: 89 09:54:27 -104.472643 1.550898 BFGS: 90 09:54:28 -104.731348 1.548627 BFGS: 91 09:54:29 -104.985896 1.542600 BFGS: 92 09:54:29 -105.236212 1.532764 BFGS: 93 09:54:30 -105.482468 1.518897 BFGS: 94 09:54:30 -105.724787 1.500757 BFGS: 95 09:54:31 -105.963241 1.478061 BFGS: 96 09:54:32 -106.197823 1.450470 BFGS: 97 09:54:32 -106.428397 1.417598 BFGS: 98 09:54:33 -106.654627 1.379067 BFGS: 99 09:54:33 -106.875921 1.334303 BFGS: 100 09:54:34 -107.091366 1.282630 BFGS: 101 09:54:34 -107.299688 1.223732 BFGS: 102 09:54:34 -107.499199 1.157508 BFGS: 103 09:54:35 -107.687924 1.084095 BFGS: 104 09:54:35 -107.863832 1.002698 BFGS: 105 09:54:35 -108.024967 0.911774 BFGS: 106 09:54:35 -108.169670 0.812000 BFGS: 107 09:54:36 -108.296709 0.703302 BFGS: 108 09:54:36 -108.405184 0.585984 BFGS: 109 09:54:36 -108.494949 0.499541 BFGS: 110 09:54:36 -108.566689 0.591392 BFGS: 111 09:54:36 -108.622552 0.681139 BFGS: 112 09:54:36 -108.661489 0.721760 BFGS: 113 09:54:37 -108.716380 0.701321 BFGS: 114 09:54:37 -108.801094 0.584136 BFGS: 115 09:54:37 -108.848643 0.481381 BFGS: 116 09:54:37 -108.885257 0.383297 BFGS: 117 09:54:37 -108.913085 0.289474 BFGS: 118 09:54:37 -108.933397 0.199888 BFGS: 119 09:54:38 -108.947534 0.114555 BFGS: 120 09:54:38 -108.957018 0.156255 BFGS: 121 09:54:38 -108.963016 0.179604 BFGS: 122 09:54:38 -108.971043 0.192686 BFGS: 123 09:54:38 -108.980057 0.172733 BFGS: 124 09:54:39 -108.989554 0.114642 BFGS: 125 09:54:39 -108.994541 0.088561 BFGS: 126 09:54:39 -109.001352 0.070445 BFGS: 127 09:54:39 -109.005767 0.074507 BFGS: 128 09:54:39 -109.008233 0.050610 BFGS: 129 09:54:40 -109.008700 0.032213 BFGS: 130 09:54:40 -109.008833 0.024343 BFGS: 131 09:54:40 -109.008947 0.019304 BFGS: 132 09:54:40 -109.009073 0.016304 BFGS: 133 09:54:40 -109.009153 0.016907 BFGS: 134 09:54:41 -109.009207 0.018422 BFGS: 135 09:54:41 -109.009262 0.018966 BFGS: 136 09:54:41 -109.009335 0.017024 BFGS: 137 09:54:41 -109.009402 0.011961 BFGS: 138 09:54:41 -109.009441 0.007923 BFGS: 139 09:54:42 -109.009463 0.008000 BFGS: 140 09:54:42 -109.009482 0.007991 BFGS: 141 09:54:42 -109.009500 0.007857 BFGS: 142 09:54:42 -109.009513 0.006077 BFGS: 143 09:54:43 -109.009521 0.005013 BFGS: 144 09:54:43 -109.009527 0.004789 BFGS: 145 09:54:43 -109.009533 0.004619 BFGS: 146 09:54:43 -109.009543 0.004730 BFGS: 147 09:54:44 -109.009550 0.004920 BFGS: 148 09:54:44 -109.009554 0.004955 BFGS: 149 09:54:44 -109.009555 0.004894 BFGS: 150 09:54:44 -109.009555 0.004855 BFGS: 151 09:54:44 -109.009556 0.004844 BFGS: 152 09:54:45 -109.009556 0.004841 BFGS: 153 09:54:45 -109.009556 0.004840 BFGS: 154 09:54:45 -109.009557 0.004817 BFGS: 155 09:54:45 -109.009558 0.005146 BFGS: 156 09:54:45 -109.009562 0.005795 BFGS: 157 09:54:46 -109.009570 0.006195 BFGS: 158 09:54:46 -109.009585 0.005526 BFGS: 159 09:54:46 -109.009599 0.003198 BFGS: 160 09:54:46 -109.009606 0.000807 BFGS: 161 09:54:46 -109.009607 0.000151 BFGS: 162 09:54:46 -109.009607 0.000019 BFGS: 163 09:54:47 -109.009607 0.000002 BFGS: 164 09:54:47 -109.009607 0.000000 BFGS: 165 09:54:47 -109.009607 0.000000 BFGS: 166 09:54:47 -109.009607 0.000000 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