element(s): ['Br', 'F', 'K'] AFLOW prototype label: AB4C_tI24_140_b_l_c Parameter names: ['a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0811', '2.0696913', '0.15099867', '0.12484525'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'K'] representative atom coordinates = [[0. 0.5 0.25 ] [0.15099867 0.65099867 0.12484525] [0. 0. 0. ]] spacegroup = 140 cell = [[6.0811, 0, 0], [0, 6.0811, 0], [0, 0, 12.586]] ========================================= Step Time Energy fmax BFGS: 0 17:47:34 -69.883975 5.094027 BFGS: 1 17:47:34 -70.772288 5.165850 BFGS: 2 17:47:34 -71.681220 5.229989 BFGS: 3 17:47:35 -72.606286 5.287524 BFGS: 4 17:47:35 -73.539756 5.327711 BFGS: 5 17:47:35 -74.472632 5.351186 BFGS: 6 17:47:35 -75.394215 5.365902 BFGS: 7 17:47:35 -76.291506 5.348095 BFGS: 8 17:47:35 -77.154452 5.307483 BFGS: 9 17:47:35 -77.973709 5.244632 BFGS: 10 17:47:36 -78.743332 5.161866 BFGS: 11 17:47:36 -79.461693 5.063041 BFGS: 12 17:47:36 -80.131427 4.952917 BFGS: 13 17:47:36 -80.758590 4.840444 BFGS: 14 17:47:36 -81.350705 4.721809 BFGS: 15 17:47:36 -81.915704 4.604207 BFGS: 16 17:47:36 -82.460759 4.489762 BFGS: 17 17:47:36 -82.991809 4.379642 BFGS: 18 17:47:36 -83.513682 4.276066 BFGS: 19 17:47:36 -84.029714 4.175429 BFGS: 20 17:47:36 -84.542234 4.079207 BFGS: 21 17:47:36 -85.053173 3.995534 BFGS: 22 17:47:37 -85.564086 3.906731 BFGS: 23 17:47:38 -86.075178 3.820752 BFGS: 24 17:47:39 -86.586997 3.737147 BFGS: 25 17:47:40 -87.099897 3.655497 BFGS: 26 17:47:40 -87.614096 3.575418 BFGS: 27 17:47:40 -88.129786 3.498121 BFGS: 28 17:47:40 -88.646855 3.420194 BFGS: 29 17:47:40 -89.165383 3.382128 BFGS: 30 17:47:41 -89.685317 3.360084 BFGS: 31 17:47:41 -90.206537 3.336888 BFGS: 32 17:47:41 -90.728925 3.312362 BFGS: 33 17:47:41 -91.252336 3.286322 BFGS: 34 17:47:41 -91.776602 3.258584 BFGS: 35 17:47:41 -92.301532 3.228959 BFGS: 36 17:47:41 -92.826917 3.197253 BFGS: 37 17:47:41 -93.352529 3.163268 BFGS: 38 17:47:41 -93.878131 3.126801 BFGS: 39 17:47:41 -94.403475 3.087646 BFGS: 40 17:47:41 -94.928370 3.046753 BFGS: 41 17:47:42 -95.452668 3.001584 BFGS: 42 17:47:42 -95.976002 2.953087 BFGS: 43 17:47:42 -96.498184 2.901050 BFGS: 44 17:47:42 -97.019071 2.845266 BFGS: 45 17:47:42 -97.539176 2.790378 BFGS: 46 17:47:42 -98.058445 2.730520 BFGS: 47 17:47:42 -98.576740 2.662423 BFGS: 48 17:47:42 -99.094195 2.591612 BFGS: 49 17:47:42 -99.611224 2.514698 BFGS: 50 17:47:43 -100.128457 2.433275 BFGS: 51 17:47:43 -100.645422 2.347603 BFGS: 52 17:47:43 -101.160890 2.258214 BFGS: 53 17:47:43 -101.676526 2.165233 BFGS: 54 17:47:43 -102.194054 2.068740 BFGS: 55 17:47:43 -102.715436 1.970945 BFGS: 56 17:47:43 -103.240958 1.878338 BFGS: 57 17:47:43 -103.779317 1.772103 BFGS: 58 17:47:43 -104.357871 1.696376 BFGS: 59 17:47:44 -105.034417 1.740165 BFGS: 60 17:47:44 -105.924443 1.855149 BFGS: 61 17:47:44 -107.236433 2.095057 BFGS: 62 17:47:44 -109.219264 2.535186 BFGS: 63 17:47:44 -111.620865 3.115652 BFGS: 64 17:47:45 -114.524833 3.778107 BFGS: 65 17:47:45 -117.903311 4.241723 BFGS: 66 17:47:45 -121.299651 3.509757 BFGS: 67 17:47:45 -122.978531 2.525154 BFGS: 68 17:47:46 -123.434227 2.269256 BFGS: 69 17:47:46 -123.791561 2.254063 BFGS: 70 17:47:46 -124.106241 2.236530 BFGS: 71 17:47:46 -124.383655 2.213704 BFGS: 72 17:47:47 -124.628133 2.185953 BFGS: 73 17:47:47 -124.843986 2.154289 BFGS: 74 17:47:47 -125.035497 2.119802 BFGS: 75 17:47:48 -125.206816 2.083515 BFGS: 76 17:47:48 -125.361853 2.046348 BFGS: 77 17:47:48 -125.504273 2.009784 BFGS: 78 17:47:49 -125.637076 1.973032 BFGS: 79 17:47:49 -125.762943 1.937337 BFGS: 80 17:47:49 -125.884083 1.903087 BFGS: 81 17:47:50 -126.002264 1.870546 BFGS: 82 17:47:50 -126.118864 1.839873 BFGS: 83 17:47:50 -126.234926 1.811145 BFGS: 84 17:47:51 -126.351223 1.784373 BFGS: 85 17:47:51 -126.468308 1.759519 BFGS: 86 17:47:51 -126.586558 1.736495 BFGS: 87 17:47:52 -126.706206 1.715175 BFGS: 88 17:47:52 -126.827346 1.707995 BFGS: 89 17:47:52 -126.949917 1.812817 BFGS: 90 17:47:53 -127.073511 1.917184 BFGS: 91 17:47:53 -127.199790 2.019533 BFGS: 92 17:47:54 -127.330239 2.118496 BFGS: 93 17:47:54 -127.466322 2.212975 BFGS: 94 17:47:54 -127.609458 2.302070 BFGS: 95 17:47:55 -127.760963 2.385087 BFGS: 96 17:47:55 -127.922000 2.461548 BFGS: 97 17:47:56 -128.093542 2.531195 BFGS: 98 17:47:56 -128.276369 2.593974 BFGS: 99 17:47:56 -128.471076 2.650006 BFGS: 100 17:47:57 -128.678106 2.699546 BFGS: 101 17:47:57 -128.897787 2.742949 BFGS: 102 17:47:57 -129.130360 2.780640 BFGS: 103 17:47:57 -129.376021 2.813084 BFGS: 104 17:47:57 -129.634944 2.840766 BFGS: 105 17:47:57 -129.907305 2.864183 BFGS: 106 17:47:58 -130.193302 2.883824 BFGS: 107 17:47:58 -130.493169 2.900172 BFGS: 108 17:47:58 -130.807206 2.913031 BFGS: 109 17:47:58 -131.135715 2.924233 BFGS: 110 17:47:58 -131.479126 2.933486 BFGS: 111 17:47:58 -131.838026 2.941933 BFGS: 112 17:47:58 -132.212954 3.095310 BFGS: 113 17:47:58 -132.604476 3.257281 BFGS: 114 17:47:58 -133.013311 3.427897 BFGS: 115 17:47:58 -133.440280 3.607272 BFGS: 116 17:47:58 -133.886315 3.796219 BFGS: 117 17:47:58 -134.352409 3.993399 BFGS: 118 17:47:58 -134.839643 4.199549 BFGS: 119 17:47:59 -135.349181 4.414614 BFGS: 120 17:47:59 -135.882244 4.638418 BFGS: 121 17:47:59 -136.440083 4.870610 BFGS: 122 17:47:59 -137.023931 5.110595 BFGS: 123 17:47:59 -137.634948 5.356830 BFGS: 124 17:47:59 -138.274293 5.617955 BFGS: 125 17:47:59 -138.942397 5.873615 BFGS: 126 17:47:59 -139.639397 6.130009 BFGS: 127 17:48:00 -140.364623 6.383291 BFGS: 128 17:48:00 -141.116298 6.628383 BFGS: 129 17:48:00 -141.891170 6.861386 BFGS: 130 17:48:00 -142.683796 7.068384 BFGS: 131 17:48:00 -143.486346 7.241807 BFGS: 132 17:48:00 -144.288090 7.369505 BFGS: 133 17:48:00 -145.076869 7.448592 BFGS: 134 17:48:01 -145.840072 7.448271 BFGS: 135 17:48:01 -146.564364 7.366463 BFGS: 136 17:48:01 -147.235622 7.192611 BFGS: 137 17:48:01 -147.840423 6.919675 BFGS: 138 17:48:01 -148.370009 6.547474 BFGS: 139 17:48:02 -148.823425 6.085701 BFGS: 140 17:48:02 -149.210073 5.555529 BFGS: 141 17:48:03 -149.548019 4.987125 BFGS: 142 17:48:03 -149.859292 4.411760 BFGS: 143 17:48:03 -150.162153 3.866619 BFGS: 144 17:48:03 -150.464592 3.335872 BFGS: 145 17:48:03 -150.768302 3.280379 BFGS: 146 17:48:03 -151.068425 3.243358 BFGS: 147 17:48:04 -151.355555 3.050555 BFGS: 148 17:48:04 -151.618043 2.708715 BFGS: 149 17:48:05 -151.842494 2.219196 BFGS: 150 17:48:05 -152.013591 1.568560 BFGS: 151 17:48:05 -152.110873 0.694257 BFGS: 152 17:48:05 -152.123659 0.259520 BFGS: 153 17:48:05 -152.127049 0.161022 BFGS: 154 17:48:05 -152.129189 0.142791 BFGS: 155 17:48:06 -152.129689 0.167363 BFGS: 156 17:48:06 -152.130665 0.166046 BFGS: 157 17:48:06 -152.131429 0.107869 BFGS: 158 17:48:06 -152.131793 0.029377 BFGS: 159 17:48:06 -152.131840 0.003201 BFGS: 160 17:48:06 -152.131842 0.000376 BFGS: 161 17:48:06 -152.131842 0.000038 BFGS: 162 17:48:06 -152.131842 0.000001 BFGS: 163 17:48:06 -152.131842 0.000000 BFGS: 164 17:48:07 -152.131842 0.000000 BFGS: 165 17:48:07 -152.131842 0.000000 Minimization converged after 165 steps. Maximum force component: 1.9345011080172812e-09 eV/Angstrom Maximum stress component: 1.5229778180590953e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'K', 'K', 'K', 'K'] basis = [[0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [3.49647594e-33 5.00000000e-01 7.50000000e-01] [7.08015848e-02 5.70801585e-01 6.36958478e-02] [9.29198415e-01 4.29198415e-01 6.36958478e-02] [4.29198415e-01 7.08015848e-02 6.36958478e-02] [5.70801585e-01 9.29198415e-01 6.36958478e-02] [9.29198415e-01 5.70801585e-01 4.36304152e-01] [7.08015848e-02 4.29198415e-01 4.36304152e-01] [5.70801585e-01 7.08015848e-02 4.36304152e-01] [4.29198415e-01 9.29198415e-01 4.36304152e-01] [5.70801585e-01 7.08015848e-02 5.63695848e-01] [4.29198415e-01 9.29198415e-01 5.63695848e-01] [9.29198415e-01 5.70801585e-01 5.63695848e-01] [7.08015848e-02 4.29198415e-01 5.63695848e-01] [4.29198415e-01 7.08015848e-02 9.36304152e-01] [5.70801585e-01 9.29198415e-01 9.36304152e-01] [7.08015848e-02 5.70801585e-01 9.36304152e-01] [9.29198415e-01 4.29198415e-01 9.36304152e-01] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [7.40984967e-49 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.07614802e-33]] cellpar = Cell([[5.542592037453148, 1.398396178830189e-37, -2.878258571624549e-32], [2.2057157223235853e-35, 5.542592037453148, -2.190974341180922e-16], [-1.7648826783877757e-32, -5.028228967599472e-16, 8.709506642076171]]) forces = [[-3.41588607e-31 -6.83177214e-32 -8.58823662e-29] [-6.83177214e-32 6.83177214e-32 5.15294197e-29] [-2.73270886e-31 -2.73270886e-31 -1.37411786e-29] [-3.41588607e-32 2.73270886e-31 1.37411786e-29] [-4.77239012e-10 -4.77239012e-10 1.93450111e-09] [ 4.77239012e-10 4.77239012e-10 1.93450111e-09] [ 4.77239012e-10 -4.77239012e-10 1.93450111e-09] [-4.77239012e-10 4.77239012e-10 1.93450111e-09] [ 4.77239012e-10 -4.77239012e-10 -1.93450111e-09] [-4.77239012e-10 4.77239012e-10 -1.93450111e-09] [-4.77239012e-10 -4.77239012e-10 -1.93450111e-09] [ 4.77239012e-10 4.77239012e-10 -1.93450111e-09] [-4.77239012e-10 -4.77239012e-10 1.93450111e-09] [ 4.77239012e-10 4.77239012e-10 1.93450111e-09] [ 4.77239012e-10 -4.77239012e-10 1.93450111e-09] [-4.77239012e-10 4.77239012e-10 1.93450111e-09] [ 4.77239012e-10 -4.77239012e-10 -1.93450111e-09] [-4.77239012e-10 4.77239012e-10 -1.93450111e-09] [-4.77239012e-10 -4.77239012e-10 -1.93450111e-09] [ 4.77239012e-10 4.77239012e-10 -1.93450111e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.52297782e-11 1.52297782e-11 -5.30600719e-13 2.89309451e-27 1.02134856e-33 -2.42972371e-49] energy per atom = -6.33882673432202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0