element(s): ['Se'] AFLOW prototype label: A_mP32_14_8e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['14.2693', '0.64257532', '0.8805898', '85.7461', '0.61925041', '0.96745002', '0.87768016', '0.40272191', '0.21555245', '0.83485588', '0.80884083', '0.76126063', '0.64285734', '0.71667415', '0.6044067', '0.042611101', '0.77710191', '0.37264025', '0.1210321', '0.44284588', '0.83313463', '0.2231086', '0.29848122', '0.64958129', '0.39133351', '0.24137984', '0.54731617', '0.56034029'] Parameter values for parameter set 1: ['9.3807', '1.130502', '1.6467321', '125.9498', '0.81380468', '0.048377932', '0.72841777', '0.088776406', '0.19144369', '0.0089238868', '0.90016675', '0.28821875', '0.043626319', '0.43238106', '0.99215198', '0.74644946', '0.97671031', '0.22845373', '0.82885404', '0.51375308', '0.094643756', '0.64586129', '0.43873789', '0.14291176', '0.86150718', '0.71213609', '0.12842072', '0.031280311'] Parameter values for parameter set 2: ['18.4736', '0.58363827', '0.81370171', '149.9157', '0.36152929', '0.54844893', '0.065307814', '0.44840442', '0.37973276', '0.073005998', '0.30362681', '0.35691099', '0.79106846', '0.20815593', '0.033091859', '0.51373498', '0.90890178', '0.30385836', '0.43782308', '0.88600506', '0.30007562', '0.57004906', '0.96662283', '0.49385843', '0.71067711', '0.12655018', '0.29614913', '0.13364724'] Parameter values for parameter set 3: ['14.6912', '0.88423682', '0.84180326', '139.986', '0.32014179', '0.7417709', '0.32947715', '0.15580572', '0.60426485', '0.17025607', '0.090714083', '0.57966711', '0.92818242', '0.2290334', '0.44343643', '0.98427013', '0.42141115', '0.51555115', '0.062587303', '0.6240191', '0.51352237', '0.35860222', '0.64798185', '0.67746122', '0.46159291', '0.54811573', '0.66865851', '0.54569189'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.38074959 0.96745002 0.50306943] [0.59727809 0.21555245 0.76242221] [0.19115917 0.76126063 0.54830183] [0.28332585 0.6044067 0.24071475] [0.22289809 0.37264025 0.10186599] [0.55715412 0.83313463 0.33404552] [0.70151878 0.64958129 0.31018527] [0.75862016 0.54731617 0.19827987]] spacegroup = 14 cell = [[18.3003, 0, 0], [0, 9.1691, 0], [-7.9009113664576, 0, 9.7706129152362]] ========================================= Step Time Energy fmax BFGS: 0 16:24:37 -88.624772 6.6334 BFGS: 1 16:24:37 -91.016681 6.3120 BFGS: 2 16:24:37 -93.065278 5.1259 BFGS: 3 16:24:37 -94.925820 3.2270 BFGS: 4 16:24:37 -97.007279 3.4617 BFGS: 5 16:24:37 -99.157676 3.8605 BFGS: 6 16:24:37 -101.210934 3.9634 BFGS: 7 16:24:37 -102.810514 3.4268 BFGS: 8 16:24:37 -103.826739 1.7411 BFGS: 9 16:24:37 -104.872328 2.0601 BFGS: 10 16:24:37 -105.930610 2.2042 BFGS: 11 16:24:37 -106.869206 2.2831 BFGS: 12 16:24:37 -107.559759 2.4268 BFGS: 13 16:24:37 -108.344278 2.4926 BFGS: 14 16:24:37 -109.161607 2.4024 BFGS: 15 16:24:37 -109.962817 2.2771 BFGS: 16 16:24:37 -110.735190 2.1466 BFGS: 17 16:24:37 -111.471928 2.0200 BFGS: 18 16:24:37 -112.170322 1.8946 BFGS: 19 16:24:37 -112.800216 1.7635 BFGS: 20 16:24:37 -113.399455 1.5783 BFGS: 21 16:24:37 -113.939300 1.3505 BFGS: 22 16:24:37 -114.427953 1.2640 BFGS: 23 16:24:37 -114.874975 1.2541 BFGS: 24 16:24:37 -115.289305 1.2379 BFGS: 25 16:24:37 -115.597251 1.8067 BFGS: 26 16:24:37 -116.070763 1.9597 BFGS: 27 16:24:37 -116.547610 1.9392 BFGS: 28 16:24:37 -116.984129 1.8102 BFGS: 29 16:24:37 -117.431308 1.6415 BFGS: 30 16:24:37 -117.882865 1.6769 BFGS: 31 16:24:37 -118.352960 2.1857 BFGS: 32 16:24:37 -118.837863 2.6648 BFGS: 33 16:24:37 -119.306321 2.8895 BFGS: 34 16:24:37 -119.842203 2.9539 BFGS: 35 16:24:38 -120.365560 2.6741 BFGS: 36 16:24:38 -120.712780 2.2252 BFGS: 37 16:24:38 -121.136971 1.6209 BFGS: 38 16:24:38 -121.452349 0.7855 BFGS: 39 16:24:38 -121.527058 0.8494 BFGS: 40 16:24:38 -121.601174 0.9222 BFGS: 41 16:24:38 -121.668093 0.9264 BFGS: 42 16:24:38 -121.754354 0.6747 BFGS: 43 16:24:38 -121.833032 0.5032 BFGS: 44 16:24:38 -121.915891 0.5483 BFGS: 45 16:24:38 -121.980650 0.5212 BFGS: 46 16:24:38 -122.034560 0.6415 BFGS: 47 16:24:38 -122.006858 1.4388 BFGS: 48 16:24:38 -122.112878 0.4819 BFGS: 49 16:24:38 -122.148877 0.4115 BFGS: 50 16:24:38 -122.207009 0.4023 BFGS: 51 16:24:38 -122.235938 0.3556 BFGS: 52 16:24:38 -122.248370 0.7890 BFGS: 53 16:24:38 -122.280184 0.3447 BFGS: 54 16:24:38 -122.290353 0.5885 BFGS: 55 16:24:38 -122.307787 0.2577 BFGS: 56 16:24:38 -122.314765 0.1835 BFGS: 57 16:24:38 -122.322653 0.3352 BFGS: 58 16:24:38 -122.330333 0.2635 BFGS: 59 16:24:38 -122.339940 0.2842 BFGS: 60 16:24:38 -122.349993 0.2731 BFGS: 61 16:24:38 -122.363218 0.2038 BFGS: 62 16:24:38 -122.376046 0.2028 BFGS: 63 16:24:38 -122.389505 0.1916 BFGS: 64 16:24:38 -122.404445 0.2017 BFGS: 65 16:24:38 -122.414669 0.1586 BFGS: 66 16:24:38 -122.419363 0.1375 BFGS: 67 16:24:38 -122.423066 0.1172 BFGS: 68 16:24:38 -122.426367 0.1059 BFGS: 69 16:24:38 -122.433888 0.0921 BFGS: 70 16:24:38 -122.437585 0.1021 BFGS: 71 16:24:38 -122.442315 0.1188 BFGS: 72 16:24:38 -122.445475 0.1166 BFGS: 73 16:24:38 -122.447621 0.0941 BFGS: 74 16:24:38 -122.448611 0.0793 BFGS: 75 16:24:38 -122.449329 0.0595 BFGS: 76 16:24:38 -122.450069 0.0558 BFGS: 77 16:24:38 -122.450971 0.0594 BFGS: 78 16:24:38 -122.452086 0.0639 BFGS: 79 16:24:38 -122.453434 0.0767 BFGS: 80 16:24:38 -122.454887 0.0897 BFGS: 81 16:24:38 -122.456174 0.0895 BFGS: 82 16:24:38 -122.457087 0.0798 BFGS: 83 16:24:38 -122.457750 0.0722 BFGS: 84 16:24:38 -122.458432 0.0783 BFGS: 85 16:24:38 -122.459355 0.0940 BFGS: 86 16:24:38 -122.460829 0.1055 BFGS: 87 16:24:38 -122.463423 0.1600 BFGS: 88 16:24:38 -122.467707 0.2134 BFGS: 89 16:24:38 -122.473327 0.2114 BFGS: 90 16:24:38 -122.479367 0.1320 BFGS: 91 16:24:38 -122.483653 0.1535 BFGS: 92 16:24:38 -122.485770 0.1683 BFGS: 93 16:24:38 -122.487866 0.1867 BFGS: 94 16:24:38 -122.490959 0.1816 BFGS: 95 16:24:38 -122.495981 0.2106 BFGS: 96 16:24:38 -122.502382 0.2102 BFGS: 97 16:24:38 -122.509264 0.2546 BFGS: 98 16:24:38 -122.517392 0.3108 BFGS: 99 16:24:38 -122.526711 0.3616 BFGS: 100 16:24:38 -122.531131 0.4035 BFGS: 101 16:24:38 -122.542954 0.3659 BFGS: 102 16:24:38 -122.558536 0.5263 BFGS: 103 16:24:38 -122.578119 0.7055 BFGS: 104 16:24:38 -122.605936 0.9261 BFGS: 105 16:24:38 -122.648362 1.1529 BFGS: 106 16:24:38 -122.711473 1.3719 BFGS: 107 16:24:38 -122.790044 1.5242 BFGS: 108 16:24:38 -122.860428 1.5906 BFGS: 109 16:24:38 -122.921491 1.5542 BFGS: 110 16:24:38 -122.989323 1.4539 BFGS: 111 16:24:38 -123.064454 1.3052 BFGS: 112 16:24:38 -123.142732 1.1163 BFGS: 113 16:24:38 -123.213304 0.7181 BFGS: 114 16:24:38 -123.275726 0.5311 BFGS: 115 16:24:38 -123.323073 0.4583 BFGS: 116 16:24:38 -123.346740 0.4625 BFGS: 117 16:24:38 -123.361425 0.3049 BFGS: 118 16:24:38 -123.369848 0.3326 BFGS: 119 16:24:38 -123.377545 0.2072 BFGS: 120 16:24:38 -123.388911 0.2270 BFGS: 121 16:24:38 -123.414481 0.2986 BFGS: 122 16:24:38 -123.434902 0.3532 BFGS: 123 16:24:38 -123.443081 0.2384 BFGS: 124 16:24:38 -123.447228 0.4185 BFGS: 125 16:24:38 -123.459658 0.1752 BFGS: 126 16:24:38 -123.463227 0.3556 BFGS: 127 16:24:38 -123.468346 0.2100 BFGS: 128 16:24:38 -123.474476 0.1340 BFGS: 129 16:24:38 -123.483055 0.1697 BFGS: 130 16:24:38 -123.491432 0.1885 BFGS: 131 16:24:38 -123.500004 0.1956 BFGS: 132 16:24:38 -123.508254 0.1817 BFGS: 133 16:24:38 -123.515398 0.1594 BFGS: 134 16:24:38 -123.521030 0.1308 BFGS: 135 16:24:38 -123.522577 0.2243 BFGS: 136 16:24:38 -123.524518 0.1160 BFGS: 137 16:24:38 -123.525720 0.0808 BFGS: 138 16:24:38 -123.526260 0.1364 BFGS: 139 16:24:38 -123.527008 0.0542 BFGS: 140 16:24:38 -123.527595 0.0355 BFGS: 141 16:24:38 -123.528572 0.0274 BFGS: 142 16:24:38 -123.528760 0.0310 BFGS: 143 16:24:38 -123.528994 0.0616 BFGS: 144 16:24:38 -123.529128 0.0428 BFGS: 145 16:24:38 -123.529247 0.0157 BFGS: 146 16:24:38 -123.529288 0.0133 BFGS: 147 16:24:38 -123.529349 0.0101 BFGS: 148 16:24:38 -123.529361 0.0051 BFGS: 149 16:24:38 -123.529365 0.0036 BFGS: 150 16:24:38 -123.529367 0.0040 BFGS: 151 16:24:38 -123.529368 0.0043 BFGS: 152 16:24:38 -123.529370 0.0040 BFGS: 153 16:24:38 -123.529372 0.0031 BFGS: 154 16:24:38 -123.529371 0.0084 BFGS: 155 16:24:38 -123.529374 0.0026 BFGS: 156 16:24:38 -123.529374 0.0030 BFGS: 157 16:24:38 -123.529375 0.0034 BFGS: 158 16:24:38 -123.529375 0.0048 BFGS: 159 16:24:38 -123.529375 0.0042 BFGS: 160 16:24:38 -123.529375 0.0036 BFGS: 161 16:24:39 -123.529375 0.0036 BFGS: 162 16:24:39 -123.529376 0.0037 BFGS: 163 16:24:39 -123.529376 0.0037 BFGS: 164 16:24:39 -123.529376 0.0040 BFGS: 165 16:24:39 -123.529376 0.0042 BFGS: 166 16:24:39 -123.529376 0.0048 BFGS: 167 16:24:39 -123.529376 0.0055 BFGS: 168 16:24:39 -123.529378 0.0067 BFGS: 169 16:24:39 -123.529381 0.0084 BFGS: 170 16:24:39 -123.529388 0.0105 BFGS: 171 16:24:39 -123.529404 0.0123 BFGS: 172 16:24:39 -123.529427 0.0115 BFGS: 173 16:24:39 -123.529446 0.0069 BFGS: 174 16:24:39 -123.529453 0.0017 BFGS: 175 16:24:39 -123.529454 0.0002 BFGS: 176 16:24:39 -123.529454 0.0001 BFGS: 177 16:24:39 -123.529454 0.0000 BFGS: 178 16:24:39 -123.529454 0.0000 BFGS: 179 16:24:39 -123.529454 0.0000 BFGS: 180 16:24:39 -123.529454 0.0000 BFGS: 181 16:24:39 -123.529454 0.0000 BFGS: 182 16:24:39 -123.529454 0.0000 BFGS: 183 16:24:39 -123.529454 0.0000 Minimization converged after 183 steps. Maximum force component: 2.9905310727773586e-09 eV/Angstrom Maximum stress component: 4.7407174286705335e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.32230979 0.02046666 0.42824173] [0.67769021 0.52046666 0.07175827] [0.67769021 0.97953334 0.57175827] [0.32230979 0.47953334 0.92824173] [0.57275972 0.19170147 0.76459998] [0.42724028 0.69170147 0.73540002] [0.42724028 0.80829853 0.23540002] [0.57275972 0.30829853 0.26459998] [0.21304343 0.7970599 0.61035814] [0.78695657 0.2970599 0.88964186] [0.78695657 0.2029401 0.38964186] [0.21304343 0.7029401 0.11035814] [0.34981959 0.60120095 0.28387983] [0.65018041 0.10120095 0.21612017] [0.65018041 0.39879905 0.71612017] [0.34981959 0.89879905 0.78387983] [0.26853587 0.41193959 0.08146298] [0.73146413 0.91193959 0.41853702] [0.73146413 0.58806041 0.91853702] [0.26853587 0.08806041 0.58146298] [0.61417105 0.75408378 0.41911935] [0.38582895 0.25408378 0.08088065] [0.38582895 0.24591622 0.58088065] [0.61417105 0.74591622 0.91911935] [0.6636655 0.62650261 0.28672106] [0.3363345 0.12650261 0.21327894] [0.3363345 0.37349739 0.71327894] [0.6636655 0.87349739 0.78672106] [0.80179679 0.50986417 0.3085184 ] [0.19820321 0.00986417 0.1914816 ] [0.19820321 0.49013583 0.6914816 ] [0.80179679 0.99013583 0.8085184 ]] cellpar = Cell([[17.24560725900479, 3.993707481460541e-18, 0.5274413990532645], [1.9308966582430324e-18, 8.442291001328387, 4.186347253652396e-17], [-7.188109714668373, 4.1948906673585823e-17, 9.372386725157787]]) forces = [[-9.68791995e-10 2.72623866e-09 4.31739297e-11] [ 9.68791995e-10 2.72623866e-09 -4.31739297e-11] [ 9.68791995e-10 -2.72623866e-09 -4.31739297e-11] [-9.68791995e-10 -2.72623866e-09 4.31739297e-11] [ 1.28710908e-09 6.79150354e-10 -5.13393002e-10] [-1.28710908e-09 6.79150354e-10 5.13393002e-10] [-1.28710908e-09 -6.79150354e-10 5.13393002e-10] [ 1.28710908e-09 -6.79150354e-10 -5.13393002e-10] [ 7.89067882e-11 -5.16849539e-10 -1.71674980e-10] [-7.89067882e-11 -5.16849539e-10 1.71674980e-10] [-7.89067882e-11 5.16849539e-10 1.71674980e-10] [ 7.89067882e-11 5.16849539e-10 -1.71674980e-10] [-3.31022427e-10 -2.64957703e-09 -2.09522802e-09] [ 3.31022427e-10 -2.64957703e-09 2.09522802e-09] [ 3.31022427e-10 2.64957703e-09 2.09522802e-09] [-3.31022427e-10 2.64957703e-09 -2.09522802e-09] [ 6.13441622e-10 -1.98414586e-09 -8.14251909e-10] [-6.13441622e-10 -1.98414586e-09 8.14251909e-10] [-6.13441622e-10 1.98414586e-09 8.14251909e-10] [ 6.13441622e-10 1.98414586e-09 -8.14251909e-10] [ 1.91814551e-09 1.72486192e-09 -1.45458970e-09] [-1.91814551e-09 1.72486192e-09 1.45458970e-09] [-1.91814551e-09 -1.72486192e-09 1.45458970e-09] [ 1.91814551e-09 -1.72486192e-09 -1.45458970e-09] [-1.21036140e-09 2.15323788e-09 1.47259534e-09] [ 1.21036140e-09 2.15323788e-09 -1.47259534e-09] [ 1.21036140e-09 -2.15323788e-09 -1.47259534e-09] [-1.21036140e-09 -2.15323788e-09 1.47259534e-09] [-2.99053107e-09 -9.63828350e-10 -1.79427647e-09] [ 2.99053107e-09 -9.63828350e-10 1.79427647e-09] [ 2.99053107e-09 9.63828350e-10 1.79427647e-09] [-2.99053107e-09 9.63828350e-10 -1.79427647e-09]] stress = [ 3.42191273e-11 4.74071743e-11 -7.31882627e-12 -1.05265054e-26 3.55037476e-12 -5.39810977e-30] energy per atom = -3.8602954245765675 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.35696914 0.04837793 0.08538691] [0.07092863 0.19144369 0.07985252] [0.81291411 0.28821875 0.85654043] [0.93948214 0.99215198 0.6859316 ] [0.31900223 0.22845373 0.14785627] [0.2220305 0.09464376 0.86789179] [0.71572353 0.14291176 0.57723071] [0.64957547 0.12842072 0.68085578]] spacegroup = 14 cell = [[12.5091, 0, 0], [0, 10.6049, 0], [-12.742976700604, 0, 9.377778825386]] ========================================= Step Time Energy fmax BFGS: 0 16:24:41 -84.411987 2.2570 BFGS: 1 16:24:41 -85.283966 2.0991 BFGS: 2 16:24:41 -86.644796 2.6523 BFGS: 3 16:24:41 -88.000338 3.4290 BFGS: 4 16:24:41 -89.353928 3.9172 BFGS: 5 16:24:41 -90.371751 3.8860 BFGS: 6 16:24:41 -91.076993 3.2092 BFGS: 7 16:24:41 -91.742598 3.3006 BFGS: 8 16:24:41 -92.441217 3.3217 BFGS: 9 16:24:42 -93.137237 3.1261 BFGS: 10 16:24:42 -93.841938 2.5640 BFGS: 11 16:24:42 -94.612514 1.9491 BFGS: 12 16:24:42 -95.585472 1.8141 BFGS: 13 16:24:42 -96.565503 1.7168 BFGS: 14 16:24:42 -97.484369 1.6388 BFGS: 15 16:24:42 -98.382848 1.5648 BFGS: 16 16:24:42 -99.156807 1.5418 BFGS: 17 16:24:42 -99.993201 1.6002 BFGS: 18 16:24:42 -100.684603 1.7522 BFGS: 19 16:24:42 -101.162767 2.5929 BFGS: 20 16:24:42 -101.736523 2.6126 BFGS: 21 16:24:42 -102.279775 2.7071 BFGS: 22 16:24:42 -102.803074 2.5125 BFGS: 23 16:24:42 -103.293954 2.0537 BFGS: 24 16:24:42 -103.772438 2.2272 BFGS: 25 16:24:42 -104.154329 2.5023 BFGS: 26 16:24:42 -104.833392 1.9610 BFGS: 27 16:24:42 -105.551849 1.7737 BFGS: 28 16:24:42 -106.181113 1.6066 BFGS: 29 16:24:42 -106.748983 1.5703 BFGS: 30 16:24:42 -107.201209 1.9630 BFGS: 31 16:24:42 -107.650538 2.0799 BFGS: 32 16:24:42 -107.990541 1.2798 BFGS: 33 16:24:42 -108.281242 1.0210 BFGS: 34 16:24:42 -108.472545 1.0903 BFGS: 35 16:24:42 -108.777689 1.1438 BFGS: 36 16:24:42 -108.962859 1.1725 BFGS: 37 16:24:42 -109.075744 1.8336 BFGS: 38 16:24:42 -109.225921 1.4705 BFGS: 39 16:24:42 -109.368429 0.9516 BFGS: 40 16:24:42 -109.491942 1.1471 BFGS: 41 16:24:42 -109.602045 1.1462 BFGS: 42 16:24:42 -109.710956 1.1131 BFGS: 43 16:24:42 -109.819659 1.0660 BFGS: 44 16:24:42 -109.925771 1.0661 BFGS: 45 16:24:42 -110.047270 1.1403 BFGS: 46 16:24:42 -110.176851 1.1669 BFGS: 47 16:24:42 -110.330458 1.2625 BFGS: 48 16:24:42 -110.462821 1.3131 BFGS: 49 16:24:42 -110.599813 1.3199 BFGS: 50 16:24:42 -110.731724 1.3382 BFGS: 51 16:24:42 -110.862679 1.3241 BFGS: 52 16:24:42 -110.990400 1.3720 BFGS: 53 16:24:42 -111.084257 1.5269 BFGS: 54 16:24:42 -111.335238 1.2008 BFGS: 55 16:24:42 -111.519133 1.1764 BFGS: 56 16:24:42 -111.690482 1.1099 BFGS: 57 16:24:42 -111.846700 1.0654 BFGS: 58 16:24:42 -111.993708 1.0880 BFGS: 59 16:24:42 -112.133283 1.1005 BFGS: 60 16:24:42 -112.267606 1.1269 BFGS: 61 16:24:42 -112.398595 1.1527 BFGS: 62 16:24:42 -112.522663 1.4513 BFGS: 63 16:24:42 -112.627795 1.6787 BFGS: 64 16:24:42 -112.814371 1.7066 BFGS: 65 16:24:43 -112.923776 0.9787 BFGS: 66 16:24:43 -113.049941 1.0125 BFGS: 67 16:24:43 -113.165181 1.0268 BFGS: 68 16:24:43 -113.275896 0.9775 BFGS: 69 16:24:43 -113.387082 0.8889 BFGS: 70 16:24:43 -113.497726 0.7810 BFGS: 71 16:24:43 -113.596250 0.7134 BFGS: 72 16:24:43 -113.697602 0.6552 BFGS: 73 16:24:43 -113.782019 0.6825 BFGS: 74 16:24:43 -113.875249 0.8705 BFGS: 75 16:24:43 -113.999113 0.8721 BFGS: 76 16:24:43 -114.118543 0.7238 BFGS: 77 16:24:43 -114.213920 0.6391 BFGS: 78 16:24:43 -114.271134 1.1209 BFGS: 79 16:24:43 -114.233736 1.7113 BFGS: 80 16:24:43 -114.353298 0.5283 BFGS: 81 16:24:43 -114.380452 0.4009 BFGS: 82 16:24:43 -114.421072 0.4324 BFGS: 83 16:24:43 -114.465163 0.4118 BFGS: 84 16:24:43 -114.490936 0.5393 BFGS: 85 16:24:43 -114.519571 0.3509 BFGS: 86 16:24:43 -114.566680 0.5101 BFGS: 87 16:24:43 -114.595201 0.4541 BFGS: 88 16:24:43 -114.610230 0.3086 BFGS: 89 16:24:43 -114.634254 0.5437 BFGS: 90 16:24:43 -114.655680 0.4450 BFGS: 91 16:24:43 -114.694042 0.6312 BFGS: 92 16:24:43 -114.742219 0.5942 BFGS: 93 16:24:43 -114.785596 0.5689 BFGS: 94 16:24:43 -114.832562 0.5970 BFGS: 95 16:24:43 -114.880448 0.6397 BFGS: 96 16:24:43 -114.931868 0.6603 BFGS: 97 16:24:43 -114.982650 0.5551 BFGS: 98 16:24:43 -115.022437 0.3714 BFGS: 99 16:24:43 -115.043453 0.3411 BFGS: 100 16:24:43 -115.060813 0.3562 BFGS: 101 16:24:43 -115.078929 0.3074 BFGS: 102 16:24:43 -115.089202 0.4910 BFGS: 103 16:24:43 -115.101600 0.2741 BFGS: 104 16:24:43 -115.108501 0.2479 BFGS: 105 16:24:43 -115.116242 0.2436 BFGS: 106 16:24:43 -115.124060 0.2322 BFGS: 107 16:24:43 -115.139584 0.2847 BFGS: 108 16:24:43 -115.159178 0.2963 BFGS: 109 16:24:43 -115.200752 0.4092 BFGS: 110 16:24:43 -115.298909 0.6763 BFGS: 111 16:24:43 -115.482707 1.0200 BFGS: 112 16:24:43 -115.730360 1.2518 BFGS: 113 16:24:43 -116.001832 1.2100 BFGS: 114 16:24:43 -116.215194 0.9098 BFGS: 115 16:24:44 -116.374360 0.8941 BFGS: 116 16:24:44 -116.491099 1.1350 BFGS: 117 16:24:44 -116.596664 0.7767 BFGS: 118 16:24:44 -116.693333 0.7572 BFGS: 119 16:24:44 -116.789733 0.7564 BFGS: 120 16:24:44 -116.873893 0.7085 BFGS: 121 16:24:44 -116.956438 0.6187 BFGS: 122 16:24:44 -117.036637 0.5759 BFGS: 123 16:24:44 -117.114321 0.5264 BFGS: 124 16:24:44 -117.189134 0.5422 BFGS: 125 16:24:44 -117.260789 0.5596 BFGS: 126 16:24:44 -117.328952 0.5674 BFGS: 127 16:24:44 -117.396062 0.5738 BFGS: 128 16:24:44 -117.457098 0.5567 BFGS: 129 16:24:44 -117.519101 0.5421 BFGS: 130 16:24:44 -117.577206 0.5065 BFGS: 131 16:24:44 -117.636815 0.4529 BFGS: 132 16:24:44 -117.692053 0.4213 BFGS: 133 16:24:44 -117.742997 0.4008 BFGS: 134 16:24:44 -117.789958 0.3730 BFGS: 135 16:24:44 -117.834108 0.3734 BFGS: 136 16:24:44 -117.874974 0.3546 BFGS: 137 16:24:44 -117.912863 0.3404 BFGS: 138 16:24:44 -117.941624 0.3915 BFGS: 139 16:24:44 -117.967389 0.3574 BFGS: 140 16:24:44 -117.984886 0.3036 BFGS: 141 16:24:44 -118.006776 0.2904 BFGS: 142 16:24:44 -118.023156 0.3712 BFGS: 143 16:24:44 -118.039215 0.3277 BFGS: 144 16:24:44 -118.063033 0.3082 BFGS: 145 16:24:44 -118.076116 0.3501 BFGS: 146 16:24:44 -118.086591 0.3270 BFGS: 147 16:24:44 -118.095999 0.2939 BFGS: 148 16:24:44 -118.104838 0.2432 BFGS: 149 16:24:44 -118.113404 0.1892 BFGS: 150 16:24:44 -118.121676 0.2132 BFGS: 151 16:24:44 -118.130828 0.2146 BFGS: 152 16:24:44 -118.136739 0.2302 BFGS: 153 16:24:45 -118.141647 0.1446 BFGS: 154 16:24:45 -118.146050 0.1139 BFGS: 155 16:24:45 -118.148855 0.1193 BFGS: 156 16:24:45 -118.152740 0.1631 BFGS: 157 16:24:45 -118.154447 0.1241 BFGS: 158 16:24:45 -118.157444 0.1166 BFGS: 159 16:24:45 -118.158731 0.1246 BFGS: 160 16:24:45 -118.162015 0.1631 BFGS: 161 16:24:45 -118.166095 0.1907 BFGS: 162 16:24:45 -118.172576 0.2031 BFGS: 163 16:24:45 -118.179930 0.1891 BFGS: 164 16:24:45 -118.187677 0.1948 BFGS: 165 16:24:45 -118.194807 0.2015 BFGS: 166 16:24:45 -118.201602 0.2020 BFGS: 167 16:24:45 -118.208172 0.2064 BFGS: 168 16:24:45 -118.214940 0.2119 BFGS: 169 16:24:45 -118.222632 0.2150 BFGS: 170 16:24:45 -118.229224 0.2090 BFGS: 171 16:24:45 -118.235850 0.2077 BFGS: 172 16:24:45 -118.242026 0.2204 BFGS: 173 16:24:45 -118.247984 0.2358 BFGS: 174 16:24:45 -118.253640 0.2476 BFGS: 175 16:24:45 -118.259255 0.2372 BFGS: 176 16:24:45 -118.265788 0.2353 BFGS: 177 16:24:45 -118.274701 0.2292 BFGS: 178 16:24:45 -118.289940 0.2292 BFGS: 179 16:24:45 -118.316420 0.2089 BFGS: 180 16:24:45 -118.355359 0.3580 BFGS: 181 16:24:46 -118.426107 0.6220 BFGS: 182 16:24:46 -118.689553 1.2098 BFGS: 183 16:24:46 -119.046324 1.2935 BFGS: 184 16:24:46 -119.259351 0.9845 BFGS: 185 16:24:46 -119.332376 0.8840 BFGS: 186 16:24:46 -119.372041 0.8104 BFGS: 187 16:24:46 -119.430208 0.7498 BFGS: 188 16:24:46 -119.484008 0.6874 BFGS: 189 16:24:46 -119.548226 0.6626 BFGS: 190 16:24:46 -119.620798 0.6556 BFGS: 191 16:24:46 -119.704201 0.6498 BFGS: 192 16:24:46 -119.799675 0.6988 BFGS: 193 16:24:46 -119.919434 0.8428 BFGS: 194 16:24:46 -120.074078 1.0371 BFGS: 195 16:24:46 -120.236082 1.2737 BFGS: 196 16:24:46 -120.412529 1.5446 BFGS: 197 16:24:46 -120.590680 1.8324 BFGS: 198 16:24:46 -120.737263 2.1189 BFGS: 199 16:24:46 -120.917433 2.4050 BFGS: 200 16:24:46 -121.112204 2.5280 BFGS: 201 16:24:46 -121.311979 2.6808 BFGS: 202 16:24:46 -121.482557 2.7512 BFGS: 203 16:24:46 -121.672316 2.8364 BFGS: 204 16:24:46 -121.840602 2.8757 BFGS: 205 16:24:46 -122.022016 2.9195 BFGS: 206 16:24:46 -122.207418 2.9440 BFGS: 207 16:24:46 -122.472409 3.0922 BFGS: 208 16:24:46 -122.650013 3.1362 BFGS: 209 16:24:46 -122.863637 3.1279 BFGS: 210 16:24:46 -122.965232 2.1779 BFGS: 211 16:24:46 -123.243799 1.6663 BFGS: 212 16:24:46 -123.667804 1.6030 BFGS: 213 16:24:46 -124.025994 1.2020 BFGS: 214 16:24:46 -124.118853 1.3056 BFGS: 215 16:24:46 -124.215049 0.9548 BFGS: 216 16:24:46 -124.312132 1.0376 BFGS: 217 16:24:46 -124.431278 0.9279 BFGS: 218 16:24:46 -124.211556 2.8387 BFGS: 219 16:24:46 -124.527337 0.8203 BFGS: 220 16:24:46 -124.574735 0.4811 BFGS: 221 16:24:46 -124.611865 0.5122 BFGS: 222 16:24:46 -124.642737 0.5881 BFGS: 223 16:24:46 -124.674552 0.6990 BFGS: 224 16:24:46 -124.704261 0.6725 BFGS: 225 16:24:46 -124.740644 0.6170 BFGS: 226 16:24:46 -124.783324 0.5806 BFGS: 227 16:24:46 -124.819722 0.9157 BFGS: 228 16:24:46 -124.851490 0.8571 BFGS: 229 16:24:46 -124.879859 0.7786 BFGS: 230 16:24:46 -124.907695 0.6893 BFGS: 231 16:24:46 -124.934850 0.5956 BFGS: 232 16:24:47 -124.961827 0.5862 BFGS: 233 16:24:47 -124.988812 0.5961 BFGS: 234 16:24:47 -125.016156 0.5986 BFGS: 235 16:24:47 -125.044263 0.5941 BFGS: 236 16:24:47 -125.072138 0.5779 BFGS: 237 16:24:47 -125.100444 0.5377 BFGS: 238 16:24:47 -125.131228 0.5158 BFGS: 239 16:24:47 -125.158909 0.4566 BFGS: 240 16:24:47 -125.183798 0.4201 BFGS: 241 16:24:47 -125.202205 0.4158 BFGS: 242 16:24:47 -125.219931 0.4637 BFGS: 243 16:24:47 -125.233722 0.3910 BFGS: 244 16:24:47 -125.250052 0.3153 BFGS: 245 16:24:47 -125.269146 0.3482 BFGS: 246 16:24:47 -125.281044 0.3470 BFGS: 247 16:24:47 -125.289553 0.2431 BFGS: 248 16:24:47 -125.296500 0.2146 BFGS: 249 16:24:47 -125.301590 0.1887 BFGS: 250 16:24:47 -125.306988 0.1702 BFGS: 251 16:24:47 -125.310514 0.1738 BFGS: 252 16:24:47 -125.313423 0.1684 BFGS: 253 16:24:47 -125.316239 0.1772 BFGS: 254 16:24:47 -125.319622 0.1764 BFGS: 255 16:24:47 -125.323857 0.1911 BFGS: 256 16:24:47 -125.328469 0.1628 BFGS: 257 16:24:47 -125.332240 0.1767 BFGS: 258 16:24:47 -125.335018 0.1977 BFGS: 259 16:24:47 -125.337905 0.2004 BFGS: 260 16:24:47 -125.341577 0.2687 BFGS: 261 16:24:47 -125.345756 0.2712 BFGS: 262 16:24:47 -125.350094 0.2677 BFGS: 263 16:24:47 -125.354818 0.2784 BFGS: 264 16:24:47 -125.360105 0.2461 BFGS: 265 16:24:47 -125.363960 0.3848 BFGS: 266 16:24:47 -125.369710 0.3473 BFGS: 267 16:24:47 -125.375284 0.3211 BFGS: 268 16:24:47 -125.380881 0.3108 BFGS: 269 16:24:47 -125.388140 0.2378 BFGS: 270 16:24:47 -125.394640 0.2787 BFGS: 271 16:24:47 -125.401421 0.3431 BFGS: 272 16:24:47 -125.407470 0.3889 BFGS: 273 16:24:47 -125.413594 0.4235 BFGS: 274 16:24:47 -125.419737 0.4508 BFGS: 275 16:24:47 -125.425982 0.4737 BFGS: 276 16:24:47 -125.431966 0.4843 BFGS: 277 16:24:47 -125.437234 0.5101 BFGS: 278 16:24:47 -125.442763 0.5334 BFGS: 279 16:24:47 -125.448566 0.5551 BFGS: 280 16:24:47 -125.454612 0.5755 BFGS: 281 16:24:47 -125.460857 0.5948 BFGS: 282 16:24:47 -125.467269 0.6133 BFGS: 283 16:24:47 -125.473819 0.6312 BFGS: 284 16:24:47 -125.480488 0.6486 BFGS: 285 16:24:47 -125.487260 0.6658 BFGS: 286 16:24:47 -125.494127 0.6827 BFGS: 287 16:24:47 -125.501082 0.6995 BFGS: 288 16:24:47 -125.508123 0.7162 BFGS: 289 16:24:47 -125.515247 0.7329 BFGS: 290 16:24:47 -125.522454 0.7496 BFGS: 291 16:24:47 -125.529743 0.7663 BFGS: 292 16:24:47 -125.537112 0.7830 BFGS: 293 16:24:47 -125.544563 0.7997 BFGS: 294 16:24:47 -125.552093 0.8165 BFGS: 295 16:24:47 -125.559704 0.8334 BFGS: 296 16:24:48 -125.567394 0.8503 BFGS: 297 16:24:48 -125.575163 0.8673 BFGS: 298 16:24:48 -125.580142 0.7707 BFGS: 299 16:24:48 -125.597898 1.0830 BFGS: 300 16:24:48 -125.610475 1.0447 BFGS: 301 16:24:48 -125.619108 0.7788 BFGS: 302 16:24:48 -125.627837 0.9590 BFGS: 303 16:24:48 -125.636954 0.9363 BFGS: 304 16:24:48 -125.650546 0.7717 BFGS: 305 16:24:48 -125.664202 0.5878 BFGS: 306 16:24:48 -125.683925 0.3864 BFGS: 307 16:24:48 -125.695942 0.2897 BFGS: 308 16:24:48 -125.703102 0.1657 BFGS: 309 16:24:48 -125.706689 0.1653 BFGS: 310 16:24:48 -125.709735 0.1592 BFGS: 311 16:24:48 -125.711672 0.1675 BFGS: 312 16:24:48 -125.714223 0.1345 BFGS: 313 16:24:48 -125.718652 0.1214 BFGS: 314 16:24:48 -125.722327 0.1821 BFGS: 315 16:24:48 -125.726935 0.1930 BFGS: 316 16:24:48 -125.729437 0.1860 BFGS: 317 16:24:48 -125.730480 0.1672 BFGS: 318 16:24:48 -125.732098 0.1551 BFGS: 319 16:24:48 -125.733830 0.2685 BFGS: 320 16:24:48 -125.736513 0.2448 BFGS: 321 16:24:48 -125.748117 0.1790 BFGS: 322 16:24:48 -125.759638 0.2497 BFGS: 323 16:24:48 -125.770615 0.4185 BFGS: 324 16:24:48 -125.757529 1.0818 BFGS: 325 16:24:48 -125.788116 0.7738 BFGS: 326 16:24:48 -125.811819 0.5470 BFGS: 327 16:24:48 -125.832460 0.3235 BFGS: 328 16:24:48 -125.852711 0.3461 BFGS: 329 16:24:48 -125.854504 0.7491 BFGS: 330 16:24:48 -125.887929 0.5277 BFGS: 331 16:24:48 -125.914230 0.3999 BFGS: 332 16:24:48 -125.937376 0.4713 BFGS: 333 16:24:48 -125.960775 0.6397 BFGS: 334 16:24:48 -125.989524 0.9352 BFGS: 335 16:24:48 -126.131923 1.5922 BFGS: 336 16:24:48 -126.417531 1.5474 BFGS: 337 16:24:48 -126.458051 2.1817 BFGS: 338 16:24:48 -126.582966 1.0970 BFGS: 339 16:24:48 -126.646235 0.9298 BFGS: 340 16:24:48 -126.650463 1.0358 BFGS: 341 16:24:48 -126.691389 0.8667 BFGS: 342 16:24:48 -126.723057 0.5043 BFGS: 343 16:24:49 -126.759662 0.4378 BFGS: 344 16:24:49 -126.784613 0.4186 BFGS: 345 16:24:49 -126.746742 1.5705 BFGS: 346 16:24:49 -126.803730 0.4786 BFGS: 347 16:24:49 -126.815820 0.4230 BFGS: 348 16:24:49 -126.849232 0.5641 BFGS: 349 16:24:49 -126.879772 0.8851 BFGS: 350 16:24:49 -126.907694 1.0419 BFGS: 351 16:24:49 -126.946122 0.9901 BFGS: 352 16:24:49 -126.967816 1.0100 BFGS: 353 16:24:49 -127.004177 0.5565 BFGS: 354 16:24:49 -127.031588 0.5077 BFGS: 355 16:24:49 -127.057078 0.4884 BFGS: 356 16:24:49 -127.069988 0.6590 BFGS: 357 16:24:49 -127.091852 0.6705 BFGS: 358 16:24:49 -127.110593 0.6344 BFGS: 359 16:24:49 -127.126152 0.4714 BFGS: 360 16:24:49 -127.137565 0.3842 BFGS: 361 16:24:49 -127.153087 0.4077 BFGS: 362 16:24:49 -127.169170 0.4125 BFGS: 363 16:24:49 -127.185737 0.4487 BFGS: 364 16:24:49 -127.197316 0.4428 BFGS: 365 16:24:49 -127.214901 0.2912 BFGS: 366 16:24:49 -127.223685 0.3416 BFGS: 367 16:24:49 -127.239671 0.3404 BFGS: 368 16:24:49 -127.254660 0.3612 BFGS: 369 16:24:49 -127.264069 0.6706 BFGS: 370 16:24:49 -127.286245 0.6276 BFGS: 371 16:24:49 -127.306405 0.6051 BFGS: 372 16:24:49 -127.324765 0.5939 BFGS: 373 16:24:49 -127.342944 0.5754 BFGS: 374 16:24:49 -127.360902 0.5594 BFGS: 375 16:24:49 -127.378725 0.5816 BFGS: 376 16:24:49 -127.396370 0.5984 BFGS: 377 16:24:49 -127.413832 0.6110 BFGS: 378 16:24:49 -127.431088 0.6204 BFGS: 379 16:24:49 -127.441183 0.5741 BFGS: 380 16:24:49 -127.463103 0.4206 BFGS: 381 16:24:49 -127.474392 0.3258 BFGS: 382 16:24:49 -127.437268 0.8988 BFGS: 383 16:24:49 -127.481862 0.2510 BFGS: 384 16:24:49 -127.483317 0.2411 BFGS: 385 16:24:49 -127.486622 0.1378 BFGS: 386 16:24:49 -127.488669 0.1141 BFGS: 387 16:24:49 -127.489637 0.0981 BFGS: 388 16:24:49 -127.490426 0.0939 BFGS: 389 16:24:49 -127.490814 0.0735 BFGS: 390 16:24:49 -127.491150 0.0659 BFGS: 391 16:24:49 -127.491281 0.0632 BFGS: 392 16:24:49 -127.491391 0.0630 BFGS: 393 16:24:49 -127.491524 0.0607 BFGS: 394 16:24:49 -127.491700 0.0579 BFGS: 395 16:24:49 -127.491890 0.0543 BFGS: 396 16:24:49 -127.492045 0.0560 BFGS: 397 16:24:49 -127.492147 0.0599 BFGS: 398 16:24:49 -127.492232 0.0662 BFGS: 399 16:24:49 -127.492230 0.0821 BFGS: 400 16:24:49 -127.492314 0.0764 BFGS: 401 16:24:49 -127.492377 0.0705 BFGS: 402 16:24:49 -127.492413 0.0671 BFGS: 403 16:24:49 -127.492465 0.0674 BFGS: 404 16:24:49 -127.492535 0.0624 BFGS: 405 16:24:49 -127.492650 0.0561 BFGS: 406 16:24:49 -127.492874 0.0523 BFGS: 407 16:24:50 -127.493349 0.0634 BFGS: 408 16:24:50 -127.493683 0.0693 BFGS: 409 16:24:50 -127.494223 0.0657 BFGS: 410 16:24:50 -127.494638 0.0603 BFGS: 411 16:24:50 -127.495148 0.0772 BFGS: 412 16:24:50 -127.495875 0.0982 BFGS: 413 16:24:50 -127.497168 0.1204 BFGS: 414 16:24:50 -127.498540 0.1269 BFGS: 415 16:24:50 -127.499943 0.1237 BFGS: 416 16:24:50 -127.501208 0.1148 BFGS: 417 16:24:50 -127.502310 0.1012 BFGS: 418 16:24:50 -127.503280 0.0821 BFGS: 419 16:24:50 -127.504110 0.0602 BFGS: 420 16:24:50 -127.504808 0.0580 BFGS: 421 16:24:50 -127.505413 0.0534 BFGS: 422 16:24:50 -127.505807 0.0412 BFGS: 423 16:24:50 -127.505974 0.0291 BFGS: 424 16:24:50 -127.506091 0.0277 BFGS: 425 16:24:50 -127.506160 0.0272 BFGS: 426 16:24:50 -127.506206 0.0191 BFGS: 427 16:24:50 -127.506223 0.0128 BFGS: 428 16:24:50 -127.506234 0.0051 BFGS: 429 16:24:50 -127.506239 0.0050 BFGS: 430 16:24:50 -127.506244 0.0057 BFGS: 431 16:24:50 -127.506252 0.0059 BFGS: 432 16:24:50 -127.506256 0.0044 BFGS: 433 16:24:50 -127.506258 0.0022 BFGS: 434 16:24:50 -127.506258 0.0008 BFGS: 435 16:24:50 -127.506258 0.0002 BFGS: 436 16:24:50 -127.506258 0.0001 BFGS: 437 16:24:50 -127.506258 0.0000 BFGS: 438 16:24:50 -127.506258 0.0000 BFGS: 439 16:24:50 -127.506258 0.0000 BFGS: 440 16:24:50 -127.506258 0.0000 BFGS: 441 16:24:50 -127.506258 0.0000 BFGS: 442 16:24:50 -127.506258 0.0000 BFGS: 443 16:24:50 -127.506258 0.0000 Minimization converged after 443 steps. Maximum force component: 5.94560807531952e-09 eV/Angstrom Maximum stress component: 7.05294987222579e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.53424571 0.22915373 0.33334743] [0.46575429 0.72915373 0.16665257] [0.46575429 0.77084627 0.66665257] [0.53424571 0.27084627 0.83334743] [0.05536894 0.09197609 0.13666872] [0.94463106 0.59197609 0.36333128] [0.94463106 0.90802391 0.86333128] [0.05536894 0.40802391 0.63666872] [0.70223657 0.08926257 0.88901354] [0.29776343 0.58926257 0.61098646] [0.29776343 0.91073743 0.11098646] [0.70223657 0.41073743 0.38901354] [0.16919647 0.21570482 0.90843724] [0.83080353 0.71570482 0.59156276] [0.83080353 0.78429518 0.09156276] [0.16919647 0.28429518 0.40843724] [0.19365388 0.28764047 0.1581814 ] [0.80634612 0.78764047 0.3418186 ] [0.80634612 0.71235953 0.8418186 ] [0.19365388 0.21235953 0.6581814 ] [0.45771898 0.09452292 0.15916943] [0.54228102 0.59452292 0.34083057] [0.54228102 0.90547708 0.84083057] [0.45771898 0.40547708 0.65916943] [0.94676625 0.27361024 0.86658836] [0.05323375 0.77361024 0.63341164] [0.05323375 0.72638976 0.13341164] [0.94676625 0.22638976 0.36658836] [0.75868108 0.07521944 0.78901096] [0.24131892 0.57521944 0.71098904] [0.24131892 0.92478056 0.21098904] [0.75868108 0.42478056 0.28901096]] cellpar = Cell([[13.003871499829469, -9.944695382504594e-18, -0.5196270366870805], [7.107796031318996e-18, 11.139878867443214, -7.865243161138345e-17], [-14.294096299168523, -5.1342889953552434e-17, 9.407269025455372]]) forces = [[ 2.09712380e-09 1.84334989e-09 8.32138036e-10] [-2.09712380e-09 1.84334989e-09 -8.32138036e-10] [-2.09712380e-09 -1.84334989e-09 -8.32138036e-10] [ 2.09712380e-09 -1.84334989e-09 8.32138036e-10] [-2.71973479e-09 -2.73184868e-09 -2.79027702e-09] [ 2.71973479e-09 -2.73184868e-09 2.79027702e-09] [ 2.71973479e-09 2.73184868e-09 2.79027702e-09] [-2.71973479e-09 2.73184868e-09 -2.79027702e-09] [ 1.96916000e-09 -5.94560808e-09 4.70402489e-09] [-1.96916000e-09 -5.94560808e-09 -4.70402489e-09] [-1.96916000e-09 5.94560808e-09 -4.70402489e-09] [ 1.96916000e-09 5.94560808e-09 4.70402489e-09] [-8.68718823e-10 -4.84275718e-09 4.22012347e-09] [ 8.68718823e-10 -4.84275718e-09 -4.22012347e-09] [ 8.68718823e-10 4.84275718e-09 -4.22012347e-09] [-8.68718823e-10 4.84275718e-09 4.22012347e-09] [ 1.69346703e-10 1.98039117e-09 9.40494307e-10] [-1.69346703e-10 1.98039117e-09 -9.40494307e-10] [-1.69346703e-10 -1.98039117e-09 -9.40494307e-10] [ 1.69346703e-10 -1.98039117e-09 9.40494307e-10] [-1.53193903e-09 -1.77692837e-09 3.03490608e-09] [ 1.53193903e-09 -1.77692837e-09 -3.03490608e-09] [ 1.53193903e-09 1.77692837e-09 -3.03490608e-09] [-1.53193903e-09 1.77692837e-09 3.03490608e-09] [-3.73454979e-09 1.55811184e-09 -3.32024583e-09] [ 3.73454979e-09 1.55811184e-09 3.32024583e-09] [ 3.73454979e-09 -1.55811184e-09 3.32024583e-09] [-3.73454979e-09 -1.55811184e-09 -3.32024583e-09] [-3.20561998e-09 6.38076619e-10 -1.87515863e-09] [ 3.20561998e-09 6.38076619e-10 1.87515863e-09] [ 3.20561998e-09 -6.38076619e-10 1.87515863e-09] [-3.20561998e-09 -6.38076619e-10 -1.87515863e-09]] stress = [-2.35780241e-11 -2.16604410e-11 -2.31653807e-11 3.48225856e-29 -7.05294987e-11 -2.94147855e-30] energy per atom = -3.9845705555014472 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.63847071 0.54844893 0.29622148] [0.55159558 0.37973276 0.37539842] [0.69637319 0.35691099 0.51255835] [0.79184407 0.03309186 0.69442095] [0.09109822 0.30385836 0.4710787 ] [0.11399494 0.30007562 0.315956 ] [0.03337717 0.49385843 0.25594572] [0.87344982 0.29614913 0.99290294]] spacegroup = 14 cell = [[9.3092, 0, 0], [0, 10.7819, 0], [-1.5388357485171, 0, 14.953026735049]] ========================================= Step Time Energy fmax BFGS: 0 16:24:53 -84.062280 2.1816 BFGS: 1 16:24:53 -85.540176 2.6426 BFGS: 2 16:24:53 -87.484942 3.1761 BFGS: 3 16:24:53 -90.090971 4.0053 BFGS: 4 16:24:53 -91.835143 3.5893 BFGS: 5 16:24:53 -93.418125 2.8668 BFGS: 6 16:24:53 -94.268178 2.3503 BFGS: 7 16:24:53 -95.135472 1.8570 BFGS: 8 16:24:53 -95.924686 1.8080 BFGS: 9 16:24:53 -96.659595 1.7777 BFGS: 10 16:24:53 -97.339452 1.7455 BFGS: 11 16:24:53 -97.976423 1.7133 BFGS: 12 16:24:53 -98.575735 1.6834 BFGS: 13 16:24:53 -99.143461 1.6536 BFGS: 14 16:24:53 -99.682374 1.6221 BFGS: 15 16:24:53 -100.193421 1.5868 BFGS: 16 16:24:53 -100.675732 1.5455 BFGS: 17 16:24:53 -101.127384 1.4965 BFGS: 18 16:24:53 -101.545929 1.4385 BFGS: 19 16:24:54 -101.929351 1.3711 BFGS: 20 16:24:54 -102.277287 1.2955 BFGS: 21 16:24:54 -102.592517 1.2148 BFGS: 22 16:24:54 -102.881957 1.1342 BFGS: 23 16:24:54 -103.144714 1.1091 BFGS: 24 16:24:54 -103.384357 1.1591 BFGS: 25 16:24:54 -103.612602 1.1901 BFGS: 26 16:24:54 -103.835003 1.2030 BFGS: 27 16:24:54 -104.053625 1.2015 BFGS: 28 16:24:54 -104.250452 1.1898 BFGS: 29 16:24:54 -104.451581 1.1008 BFGS: 30 16:24:54 -104.640424 1.1363 BFGS: 31 16:24:54 -104.844795 1.2528 BFGS: 32 16:24:54 -105.063392 1.2230 BFGS: 33 16:24:54 -105.281201 1.1609 BFGS: 34 16:24:54 -105.493215 1.1588 BFGS: 35 16:24:54 -105.693834 1.0956 BFGS: 36 16:24:54 -105.893110 1.0692 BFGS: 37 16:24:54 -106.082959 1.0318 BFGS: 38 16:24:54 -106.266324 0.9989 BFGS: 39 16:24:54 -106.441765 0.9639 BFGS: 40 16:24:54 -106.612174 0.9332 BFGS: 41 16:24:54 -106.771836 0.9022 BFGS: 42 16:24:54 -106.946294 0.8705 BFGS: 43 16:24:54 -107.146623 0.9854 BFGS: 44 16:24:54 -107.341660 1.1074 BFGS: 45 16:24:54 -107.531653 1.1825 BFGS: 46 16:24:54 -107.717650 1.2399 BFGS: 47 16:24:54 -107.910687 1.2630 BFGS: 48 16:24:54 -108.091150 1.3035 BFGS: 49 16:24:54 -108.275858 1.3121 BFGS: 50 16:24:54 -108.454196 1.3360 BFGS: 51 16:24:54 -108.633133 1.3388 BFGS: 52 16:24:54 -108.808235 1.3471 BFGS: 53 16:24:54 -108.982033 1.3423 BFGS: 54 16:24:54 -109.153906 1.3306 BFGS: 55 16:24:54 -109.322621 1.3150 BFGS: 56 16:24:54 -109.487836 1.2966 BFGS: 57 16:24:54 -109.649446 1.2738 BFGS: 58 16:24:54 -109.807138 1.2642 BFGS: 59 16:24:54 -109.961201 1.2579 BFGS: 60 16:24:54 -110.035513 1.7780 BFGS: 61 16:24:54 -110.180934 1.4023 BFGS: 62 16:24:54 -110.434376 1.2470 BFGS: 63 16:24:54 -110.664984 1.2711 BFGS: 64 16:24:54 -110.854356 1.2692 BFGS: 65 16:24:54 -111.024486 1.2594 BFGS: 66 16:24:54 -111.179904 1.2027 BFGS: 67 16:24:54 -111.326575 1.2031 BFGS: 68 16:24:54 -111.471025 1.1907 BFGS: 69 16:24:54 -111.601985 1.1566 BFGS: 70 16:24:54 -111.726739 1.0836 BFGS: 71 16:24:54 -111.840046 1.0078 BFGS: 72 16:24:54 -111.945188 0.9188 BFGS: 73 16:24:54 -112.039165 0.8374 BFGS: 74 16:24:54 -112.090710 1.2301 BFGS: 75 16:24:54 -112.196415 0.8520 BFGS: 76 16:24:54 -112.279438 0.7455 BFGS: 77 16:24:54 -112.334009 0.7556 BFGS: 78 16:24:54 -112.429721 0.8618 BFGS: 79 16:24:54 -112.505050 0.7909 BFGS: 80 16:24:54 -112.549551 0.7373 BFGS: 81 16:24:54 -112.597542 0.6007 BFGS: 82 16:24:55 -112.650550 0.5297 BFGS: 83 16:24:55 -112.692150 0.6340 BFGS: 84 16:24:55 -112.742393 0.6548 BFGS: 85 16:24:55 -112.775750 0.6425 BFGS: 86 16:24:55 -112.800268 0.4593 BFGS: 87 16:24:55 -112.824002 0.4953 BFGS: 88 16:24:55 -112.855840 0.4356 BFGS: 89 16:24:55 -112.885067 0.4667 BFGS: 90 16:24:55 -112.913616 0.5132 BFGS: 91 16:24:55 -112.942010 0.5416 BFGS: 92 16:24:55 -112.969911 0.5520 BFGS: 93 16:24:55 -112.997139 0.5513 BFGS: 94 16:24:55 -113.023587 0.5437 BFGS: 95 16:24:55 -113.049220 0.5316 BFGS: 96 16:24:55 -113.074043 0.5168 BFGS: 97 16:24:56 -113.098088 0.5001 BFGS: 98 16:24:56 -113.121399 0.4824 BFGS: 99 16:24:56 -113.144029 0.4642 BFGS: 100 16:24:56 -113.166032 0.4456 BFGS: 101 16:24:56 -113.187463 0.4272 BFGS: 102 16:24:56 -113.208378 0.4089 BFGS: 103 16:24:56 -113.228828 0.3911 BFGS: 104 16:24:56 -113.248863 0.3738 BFGS: 105 16:24:56 -113.268533 0.3572 BFGS: 106 16:24:56 -113.287882 0.3413 BFGS: 107 16:24:56 -113.306954 0.3359 BFGS: 108 16:24:56 -113.325788 0.3341 BFGS: 109 16:24:56 -113.344422 0.3318 BFGS: 110 16:24:56 -113.362890 0.3292 BFGS: 111 16:24:56 -113.381225 0.3261 BFGS: 112 16:24:56 -113.398963 0.2985 BFGS: 113 16:24:56 -113.417943 0.3055 BFGS: 114 16:24:56 -113.443413 0.3783 BFGS: 115 16:24:56 -113.465906 0.4526 BFGS: 116 16:24:56 -113.485293 0.4705 BFGS: 117 16:24:56 -113.504808 0.4596 BFGS: 118 16:24:56 -113.524647 0.4362 BFGS: 119 16:24:56 -113.544391 0.4369 BFGS: 120 16:24:56 -113.563981 0.4416 BFGS: 121 16:24:56 -113.583359 0.4407 BFGS: 122 16:24:57 -113.602535 0.4391 BFGS: 123 16:24:57 -113.621518 0.4384 BFGS: 124 16:24:57 -113.640317 0.4391 BFGS: 125 16:24:57 -113.658944 0.4484 BFGS: 126 16:24:57 -113.677409 0.4566 BFGS: 127 16:24:57 -113.695725 0.4626 BFGS: 128 16:24:57 -113.713905 0.4665 BFGS: 129 16:24:57 -113.731964 0.4688 BFGS: 130 16:24:57 -113.749917 0.4696 BFGS: 131 16:24:57 -113.767782 0.4691 BFGS: 132 16:24:57 -113.785576 0.4738 BFGS: 133 16:24:57 -113.803315 0.4799 BFGS: 134 16:24:57 -113.821017 0.4861 BFGS: 135 16:24:57 -113.838700 0.4923 BFGS: 136 16:24:57 -113.856379 0.4985 BFGS: 137 16:24:57 -113.874072 0.5048 BFGS: 138 16:24:57 -113.891796 0.5110 BFGS: 139 16:24:57 -113.909565 0.5171 BFGS: 140 16:24:57 -113.927395 0.5231 BFGS: 141 16:24:57 -113.945302 0.5290 BFGS: 142 16:24:57 -113.963974 0.5637 BFGS: 143 16:24:57 -113.987774 0.6056 BFGS: 144 16:24:57 -114.019661 0.6594 BFGS: 145 16:24:57 -114.061315 0.7297 BFGS: 146 16:24:57 -114.115404 0.8289 BFGS: 147 16:24:57 -114.186562 0.9760 BFGS: 148 16:24:57 -114.282587 1.1264 BFGS: 149 16:24:57 -114.407294 1.2373 BFGS: 150 16:24:57 -114.555061 1.2395 BFGS: 151 16:24:58 -114.707052 1.0918 BFGS: 152 16:24:58 -114.842634 0.8454 BFGS: 153 16:24:58 -114.952885 0.8289 BFGS: 154 16:24:58 -115.055155 0.8517 BFGS: 155 16:24:58 -115.159214 0.9180 BFGS: 156 16:24:58 -115.258930 0.9181 BFGS: 157 16:24:58 -115.356075 0.8903 BFGS: 158 16:24:58 -115.461576 0.9013 BFGS: 159 16:24:58 -115.568609 0.9156 BFGS: 160 16:24:58 -115.679448 0.9284 BFGS: 161 16:24:58 -115.793632 0.9450 BFGS: 162 16:24:58 -115.906934 0.8397 BFGS: 163 16:24:58 -116.015586 0.9251 BFGS: 164 16:24:58 -116.127769 1.0048 BFGS: 165 16:24:58 -116.240413 1.0927 BFGS: 166 16:24:58 -116.354280 1.1798 BFGS: 167 16:24:58 -116.470121 1.2676 BFGS: 168 16:24:59 -116.589084 1.3500 BFGS: 169 16:24:59 -116.712199 1.4254 BFGS: 170 16:24:59 -116.794746 1.7669 BFGS: 171 16:24:59 -116.852953 2.1052 BFGS: 172 16:24:59 -116.925872 1.6094 BFGS: 173 16:24:59 -117.017755 1.6121 BFGS: 174 16:24:59 -117.102780 1.5169 BFGS: 175 16:24:59 -117.175451 1.4730 BFGS: 176 16:24:59 -117.248235 1.3687 BFGS: 177 16:24:59 -117.315185 1.3277 BFGS: 178 16:24:59 -117.380244 1.2616 BFGS: 179 16:24:59 -117.441721 1.2174 BFGS: 180 16:24:59 -117.499239 1.1590 BFGS: 181 16:24:59 -117.555982 1.0908 BFGS: 182 16:25:00 -117.608637 1.0337 BFGS: 183 16:25:00 -117.660250 0.9798 BFGS: 184 16:25:00 -117.711271 0.9288 BFGS: 185 16:25:00 -117.763457 0.8826 BFGS: 186 16:25:00 -117.816193 0.8446 BFGS: 187 16:25:00 -117.869454 0.8093 BFGS: 188 16:25:00 -117.922973 0.7768 BFGS: 189 16:25:00 -117.976617 0.7457 BFGS: 190 16:25:00 -118.030254 0.7278 BFGS: 191 16:25:00 -118.083839 0.7206 BFGS: 192 16:25:00 -118.137329 0.7108 BFGS: 193 16:25:00 -118.190617 0.6617 BFGS: 194 16:25:00 -118.239852 0.6013 BFGS: 195 16:25:00 -118.283551 0.5697 BFGS: 196 16:25:00 -118.323277 0.5427 BFGS: 197 16:25:00 -118.360641 0.5232 BFGS: 198 16:25:00 -118.396136 0.5286 BFGS: 199 16:25:00 -118.430166 0.5493 BFGS: 200 16:25:00 -118.462982 0.5985 BFGS: 201 16:25:00 -118.495119 0.6443 BFGS: 202 16:25:00 -118.526831 0.6855 BFGS: 203 16:25:00 -118.558453 0.7235 BFGS: 204 16:25:00 -118.590146 0.7378 BFGS: 205 16:25:01 -118.620460 0.6645 BFGS: 206 16:25:01 -118.648935 0.6276 BFGS: 207 16:25:01 -118.676732 0.6242 BFGS: 208 16:25:01 -118.704348 0.6365 BFGS: 209 16:25:01 -118.732141 0.6460 BFGS: 210 16:25:01 -118.760354 0.6574 BFGS: 211 16:25:01 -118.789281 0.6656 BFGS: 212 16:25:01 -118.819063 0.6746 BFGS: 213 16:25:01 -118.849809 0.6823 BFGS: 214 16:25:01 -118.881443 0.6890 BFGS: 215 16:25:01 -118.918860 0.6783 BFGS: 216 16:25:01 -118.954206 0.6912 BFGS: 217 16:25:01 -118.991303 0.6823 BFGS: 218 16:25:01 -119.026760 0.6816 BFGS: 219 16:25:01 -119.060673 0.6779 BFGS: 220 16:25:01 -119.092788 0.6763 BFGS: 221 16:25:01 -119.123076 0.6640 BFGS: 222 16:25:01 -119.151472 0.6448 BFGS: 223 16:25:01 -119.177925 0.6157 BFGS: 224 16:25:01 -119.202455 0.5788 BFGS: 225 16:25:01 -119.225137 0.5307 BFGS: 226 16:25:01 -119.246138 0.4711 BFGS: 227 16:25:01 -119.265628 0.3993 BFGS: 228 16:25:01 -119.283883 0.3726 BFGS: 229 16:25:01 -119.301320 0.3227 BFGS: 230 16:25:02 -119.317751 0.2310 BFGS: 231 16:25:02 -119.328654 0.1850 BFGS: 232 16:25:02 -119.340123 0.1408 BFGS: 233 16:25:02 -119.344625 0.1537 BFGS: 234 16:25:02 -119.347535 0.1755 BFGS: 235 16:25:02 -119.350093 0.1721 BFGS: 236 16:25:02 -119.353530 0.1711 BFGS: 237 16:25:02 -119.354635 0.1657 BFGS: 238 16:25:02 -119.355616 0.1624 BFGS: 239 16:25:02 -119.356301 0.1624 BFGS: 240 16:25:02 -119.357148 0.1658 BFGS: 241 16:25:02 -119.358034 0.1754 BFGS: 242 16:25:02 -119.359038 0.1775 BFGS: 243 16:25:02 -119.360048 0.1779 BFGS: 244 16:25:02 -119.361020 0.1686 BFGS: 245 16:25:02 -119.361934 0.1626 BFGS: 246 16:25:02 -119.362829 0.1515 BFGS: 247 16:25:03 -119.363707 0.1458 BFGS: 248 16:25:03 -119.364572 0.1419 BFGS: 249 16:25:03 -119.365610 0.1487 BFGS: 250 16:25:03 -119.367245 0.1546 BFGS: 251 16:25:03 -119.369912 0.1595 BFGS: 252 16:25:03 -119.373003 0.1532 BFGS: 253 16:25:03 -119.377751 0.1595 BFGS: 254 16:25:03 -119.381881 0.1814 BFGS: 255 16:25:03 -119.387396 0.2045 BFGS: 256 16:25:03 -119.394664 0.2108 BFGS: 257 16:25:03 -119.395143 0.3854 BFGS: 258 16:25:03 -119.404336 0.2048 BFGS: 259 16:25:03 -119.407523 0.1500 BFGS: 260 16:25:03 -119.409780 0.1167 BFGS: 261 16:25:04 -119.411441 0.1412 BFGS: 262 16:25:04 -119.414137 0.1504 BFGS: 263 16:25:04 -119.417326 0.1452 BFGS: 264 16:25:04 -119.420529 0.1648 BFGS: 265 16:25:04 -119.423191 0.1413 BFGS: 266 16:25:04 -119.425684 0.1081 BFGS: 267 16:25:04 -119.428216 0.1185 BFGS: 268 16:25:04 -119.430439 0.0971 BFGS: 269 16:25:04 -119.431914 0.0639 BFGS: 270 16:25:04 -119.432911 0.0730 BFGS: 271 16:25:04 -119.433815 0.0718 BFGS: 272 16:25:04 -119.434830 0.0699 BFGS: 273 16:25:04 -119.436110 0.0968 BFGS: 274 16:25:04 -119.438832 0.1259 BFGS: 275 16:25:04 -119.442144 0.1296 BFGS: 276 16:25:04 -119.441331 0.2545 BFGS: 277 16:25:04 -119.446357 0.1018 BFGS: 278 16:25:05 -119.448211 0.0743 BFGS: 279 16:25:05 -119.449240 0.0652 BFGS: 280 16:25:05 -119.448250 0.1225 BFGS: 281 16:25:05 -119.450560 0.0826 BFGS: 282 16:25:05 -119.451736 0.0643 BFGS: 283 16:25:05 -119.452624 0.1465 BFGS: 284 16:25:05 -119.455207 0.0675 BFGS: 285 16:25:05 -119.456621 0.0752 BFGS: 286 16:25:05 -119.457393 0.0554 BFGS: 287 16:25:05 -119.457771 0.0322 BFGS: 288 16:25:05 -119.457998 0.0326 BFGS: 289 16:25:05 -119.458145 0.0238 BFGS: 290 16:25:05 -119.458205 0.0128 BFGS: 291 16:25:05 -119.458241 0.0112 BFGS: 292 16:25:05 -119.458272 0.0114 BFGS: 293 16:25:05 -119.458295 0.0096 BFGS: 294 16:25:05 -119.458303 0.0041 BFGS: 295 16:25:05 -119.458304 0.0018 BFGS: 296 16:25:05 -119.458304 0.0018 BFGS: 297 16:25:06 -119.458305 0.0021 BFGS: 298 16:25:06 -119.458307 0.0022 BFGS: 299 16:25:06 -119.458310 0.0028 BFGS: 300 16:25:06 -119.458313 0.0022 BFGS: 301 16:25:06 -119.458314 0.0011 BFGS: 302 16:25:06 -119.458314 0.0004 BFGS: 303 16:25:06 -119.458314 0.0001 BFGS: 304 16:25:06 -119.458314 0.0000 BFGS: 305 16:25:06 -119.458314 0.0000 BFGS: 306 16:25:06 -119.458314 0.0000 BFGS: 307 16:25:06 -119.458314 0.0000 BFGS: 308 16:25:06 -119.458314 0.0000 BFGS: 309 16:25:06 -119.458314 0.0000 BFGS: 310 16:25:06 -119.458314 0.0000 BFGS: 311 16:25:06 -119.458314 0.0000 BFGS: 312 16:25:06 -119.458314 0.0000 Minimization converged after 312 steps. Maximum force component: 7.753321165648863e-09 eV/Angstrom Maximum stress component: 1.3212753094134782e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.6955594 0.54508167 0.27449462] [0.3044406 0.04508167 0.22550538] [0.3044406 0.45491833 0.72550538] [0.6955594 0.95491833 0.77449462] [0.60177366 0.31654621 0.36597041] [0.39822634 0.81654621 0.13402959] [0.39822634 0.68345379 0.63402959] [0.60177366 0.18345379 0.86597041] [0.66342741 0.30873023 0.52627888] [0.33657259 0.80873023 0.97372112] [0.33657259 0.69126977 0.47372112] [0.66342741 0.19126977 0.02627888] [0.89110346 0.02722792 0.70086678] [0.10889654 0.52722792 0.79913322] [0.10889654 0.97277208 0.29913322] [0.89110346 0.47277208 0.20086678] [0.02875294 0.34026762 0.49440151] [0.97124706 0.84026762 0.00559849] [0.97124706 0.65973238 0.50559849] [0.02875294 0.15973238 0.99440151] [0.98655908 0.25315627 0.32811806] [0.01344092 0.75315627 0.17188194] [0.01344092 0.74684373 0.67188194] [0.98655908 0.24684373 0.82811806] [0.09636094 0.47411858 0.22335504] [0.90363906 0.97411858 0.27664496] [0.90363906 0.52588142 0.77664496] [0.09636094 0.02588142 0.72335504] [0.85618288 0.3316381 0.03805751] [0.14381712 0.8316381 0.46194249] [0.14381712 0.6683619 0.96194249] [0.85618288 0.1683619 0.53805751]] cellpar = Cell([[11.076059942030852, 6.3912113903308645e-18, 0.9497879603497122], [4.884622672259367e-18, 7.805415745863412, -1.7215339380946055e-17], [-0.27210115308735106, -2.1046640047450275e-17, 14.354283443340515]]) forces = [[ 3.48673333e-09 6.26306326e-10 1.89529291e-09] [-3.48673333e-09 6.26306326e-10 -1.89529291e-09] [-3.48673333e-09 -6.26306326e-10 -1.89529291e-09] [ 3.48673333e-09 -6.26306326e-10 1.89529291e-09] [ 1.80560820e-09 -5.93623027e-10 1.24374872e-09] [-1.80560820e-09 -5.93623027e-10 -1.24374872e-09] [-1.80560820e-09 5.93623027e-10 -1.24374872e-09] [ 1.80560820e-09 5.93623027e-10 1.24374872e-09] [-5.82681547e-10 1.13146322e-09 -1.34050280e-09] [ 5.82681547e-10 1.13146322e-09 1.34050280e-09] [ 5.82681547e-10 -1.13146322e-09 1.34050280e-09] [-5.82681547e-10 -1.13146322e-09 -1.34050280e-09] [ 1.47215428e-09 2.02892382e-09 2.89756102e-09] [-1.47215428e-09 2.02892382e-09 -2.89756102e-09] [-1.47215428e-09 -2.02892382e-09 -2.89756102e-09] [ 1.47215428e-09 -2.02892382e-09 2.89756102e-09] [ 2.12463202e-09 6.97710355e-09 1.80273236e-09] [-2.12463202e-09 6.97710355e-09 -1.80273236e-09] [-2.12463202e-09 -6.97710355e-09 -1.80273236e-09] [ 2.12463202e-09 -6.97710355e-09 1.80273236e-09] [ 1.43896743e-09 -1.54571053e-09 -1.62439697e-09] [-1.43896743e-09 -1.54571053e-09 1.62439697e-09] [-1.43896743e-09 1.54571053e-09 1.62439697e-09] [ 1.43896743e-09 1.54571053e-09 -1.62439697e-09] [-5.17243704e-11 -2.47420190e-09 -7.77160970e-10] [ 5.17243704e-11 -2.47420190e-09 7.77160970e-10] [ 5.17243704e-11 2.47420190e-09 7.77160970e-10] [-5.17243704e-11 2.47420190e-09 -7.77160970e-10] [ 1.71202010e-09 -7.75332117e-09 -1.60677949e-09] [-1.71202010e-09 -7.75332117e-09 1.60677949e-09] [-1.71202010e-09 7.75332117e-09 1.60677949e-09] [ 1.71202010e-09 7.75332117e-09 -1.60677949e-09]] stress = [ 6.92979487e-11 1.32127531e-10 2.57815641e-11 -2.93544284e-26 2.47446014e-11 -3.43046235e-30] energy per atom = -3.733072311258649 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.67985821 0.7417709 0.99066464] [0.84419428 0.60426485 0.98554965] [0.90928592 0.57966711 0.16253166] [0.7709666 0.44343643 0.24476327] [0.57858885 0.51555115 0.35882385] [0.3759809 0.51352237 0.26541688] [0.35201815 0.67746122 0.18638894] [0.45188427 0.66865851 0.00242384]] spacegroup = 14 cell = [[9.5117, 0, 0], [0, 12.9905, 0], [1.450102776765, 0, 12.281789948815]] ========================================= Step Time Energy fmax BFGS: 0 16:25:09 -83.880161 2.5605 BFGS: 1 16:25:09 -85.857128 3.5090 BFGS: 2 16:25:09 -88.326336 4.1265 BFGS: 3 16:25:09 -90.388607 3.7164 BFGS: 4 16:25:09 -92.240052 3.2676 BFGS: 5 16:25:09 -93.348273 2.4812 BFGS: 6 16:25:09 -94.393053 2.0379 BFGS: 7 16:25:09 -95.516538 2.0152 BFGS: 8 16:25:09 -96.533676 2.2510 BFGS: 9 16:25:09 -97.537605 2.3289 BFGS: 10 16:25:09 -98.501879 2.3426 BFGS: 11 16:25:09 -99.061806 3.6194 BFGS: 12 16:25:09 -99.900913 3.6402 BFGS: 13 16:25:09 -100.685606 3.5642 BFGS: 14 16:25:09 -101.449240 3.4613 BFGS: 15 16:25:09 -102.179492 3.3361 BFGS: 16 16:25:09 -102.925315 2.8693 BFGS: 17 16:25:09 -103.673915 2.7717 BFGS: 18 16:25:09 -104.301660 2.8663 BFGS: 19 16:25:09 -105.010105 2.9105 BFGS: 20 16:25:09 -105.609245 2.8998 BFGS: 21 16:25:09 -106.219925 2.8320 BFGS: 22 16:25:09 -106.828944 2.6435 BFGS: 23 16:25:09 -107.407572 2.3977 BFGS: 24 16:25:09 -107.814930 2.6359 BFGS: 25 16:25:09 -108.341638 2.4919 BFGS: 26 16:25:09 -108.885735 2.1613 BFGS: 27 16:25:09 -109.513310 1.8960 BFGS: 28 16:25:09 -110.008402 1.7586 BFGS: 29 16:25:09 -110.418378 1.5387 BFGS: 30 16:25:09 -110.885489 1.7241 BFGS: 31 16:25:09 -111.311950 1.5561 BFGS: 32 16:25:09 -111.651607 1.3948 BFGS: 33 16:25:09 -111.924929 1.8101 BFGS: 34 16:25:09 -112.226855 1.4189 BFGS: 35 16:25:09 -112.468162 1.3490 BFGS: 36 16:25:09 -112.678769 1.3426 BFGS: 37 16:25:09 -112.927418 1.0660 BFGS: 38 16:25:09 -113.126804 1.1013 BFGS: 39 16:25:09 -113.327879 1.1378 BFGS: 40 16:25:09 -113.411276 1.3505 BFGS: 41 16:25:09 -113.660919 1.1516 BFGS: 42 16:25:09 -113.881231 0.8839 BFGS: 43 16:25:09 -114.052126 0.6652 BFGS: 44 16:25:10 -114.157307 0.7625 BFGS: 45 16:25:10 -114.241541 0.9184 BFGS: 46 16:25:10 -114.342394 0.9493 BFGS: 47 16:25:10 -114.434526 0.9663 BFGS: 48 16:25:10 -114.521853 0.9289 BFGS: 49 16:25:10 -114.607006 0.8632 BFGS: 50 16:25:10 -114.688529 0.8520 BFGS: 51 16:25:10 -114.769514 0.9029 BFGS: 52 16:25:10 -114.850233 0.9629 BFGS: 53 16:25:10 -114.930838 1.0317 BFGS: 54 16:25:10 -115.010990 1.1088 BFGS: 55 16:25:10 -115.090669 1.1904 BFGS: 56 16:25:10 -115.170120 1.2538 BFGS: 57 16:25:10 -115.249526 1.3158 BFGS: 58 16:25:10 -115.328686 1.3730 BFGS: 59 16:25:10 -115.407866 1.4213 BFGS: 60 16:25:10 -115.487015 1.4565 BFGS: 61 16:25:10 -115.565927 1.4761 BFGS: 62 16:25:10 -115.643540 1.4140 BFGS: 63 16:25:10 -115.677891 1.6675 BFGS: 64 16:25:10 -115.792483 1.1634 BFGS: 65 16:25:10 -115.888266 1.3665 BFGS: 66 16:25:10 -115.970935 1.4623 BFGS: 67 16:25:10 -116.046750 1.5225 BFGS: 68 16:25:10 -116.118607 1.5674 BFGS: 69 16:25:10 -116.187873 1.6099 BFGS: 70 16:25:10 -116.256463 1.6469 BFGS: 71 16:25:10 -116.324949 1.6837 BFGS: 72 16:25:10 -116.393727 1.7224 BFGS: 73 16:25:10 -116.463014 1.7638 BFGS: 74 16:25:10 -116.532929 1.7519 BFGS: 75 16:25:10 -116.602956 1.7441 BFGS: 76 16:25:10 -116.669683 1.7383 BFGS: 77 16:25:10 -116.731598 1.7766 BFGS: 78 16:25:10 -116.792122 1.8085 BFGS: 79 16:25:10 -116.852414 1.8305 BFGS: 80 16:25:10 -116.912802 1.8475 BFGS: 81 16:25:10 -116.973112 1.8613 BFGS: 82 16:25:10 -117.032272 1.8726 BFGS: 83 16:25:10 -117.098234 1.8694 BFGS: 84 16:25:10 -117.164237 1.8662 BFGS: 85 16:25:10 -117.228785 1.8633 BFGS: 86 16:25:10 -117.292530 1.8599 BFGS: 87 16:25:10 -117.351590 1.8558 BFGS: 88 16:25:10 -117.443775 1.8226 BFGS: 89 16:25:10 -117.538567 1.7906 BFGS: 90 16:25:10 -117.634732 1.7514 BFGS: 91 16:25:10 -117.730097 1.7090 BFGS: 92 16:25:10 -117.822884 1.6663 BFGS: 93 16:25:10 -117.942439 1.6259 BFGS: 94 16:25:10 -118.089883 1.5804 BFGS: 95 16:25:10 -118.197341 1.5817 BFGS: 96 16:25:10 -118.334738 1.5591 BFGS: 97 16:25:10 -118.442394 1.5686 BFGS: 98 16:25:10 -118.549003 1.5654 BFGS: 99 16:25:10 -118.648561 1.3586 BFGS: 100 16:25:10 -118.736487 1.4679 BFGS: 101 16:25:10 -118.815980 1.5703 BFGS: 102 16:25:10 -118.891042 1.6618 BFGS: 103 16:25:10 -118.964670 1.7437 BFGS: 104 16:25:10 -119.038670 1.8179 BFGS: 105 16:25:10 -119.108124 1.7002 BFGS: 106 16:25:10 -119.177700 1.6270 BFGS: 107 16:25:10 -119.250942 1.5799 BFGS: 108 16:25:10 -119.327953 1.5416 BFGS: 109 16:25:10 -119.409277 1.4733 BFGS: 110 16:25:10 -119.514000 1.3910 BFGS: 111 16:25:10 -119.641234 1.3068 BFGS: 112 16:25:10 -119.762870 1.2449 BFGS: 113 16:25:10 -119.882550 1.2002 BFGS: 114 16:25:10 -119.998030 1.2116 BFGS: 115 16:25:11 -120.112792 1.2648 BFGS: 116 16:25:11 -120.199509 1.3797 BFGS: 117 16:25:11 -120.328512 1.1562 BFGS: 118 16:25:11 -120.443715 1.3073 BFGS: 119 16:25:11 -120.535633 1.5202 BFGS: 120 16:25:11 -120.608988 1.6196 BFGS: 121 16:25:11 -120.674000 1.7582 BFGS: 122 16:25:11 -120.735855 1.8531 BFGS: 123 16:25:11 -120.790074 1.8708 BFGS: 124 16:25:11 -120.862933 1.7095 BFGS: 125 16:25:11 -120.935003 1.6567 BFGS: 126 16:25:11 -121.016064 1.8203 BFGS: 127 16:25:11 -121.085774 1.7852 BFGS: 128 16:25:11 -121.152167 1.6678 BFGS: 129 16:25:11 -121.218473 1.4786 BFGS: 130 16:25:11 -121.284693 1.5017 BFGS: 131 16:25:11 -121.346083 1.6389 BFGS: 132 16:25:11 -121.403497 1.7384 BFGS: 133 16:25:11 -121.457938 1.7462 BFGS: 134 16:25:11 -121.490746 1.4336 BFGS: 135 16:25:11 -121.552579 1.5911 BFGS: 136 16:25:11 -121.630809 1.4434 BFGS: 137 16:25:11 -121.696709 1.4464 BFGS: 138 16:25:11 -121.736172 1.4680 BFGS: 139 16:25:11 -121.775936 1.3605 BFGS: 140 16:25:11 -121.798326 1.3533 BFGS: 141 16:25:11 -121.826252 1.3952 BFGS: 142 16:25:11 -121.854586 1.4230 BFGS: 143 16:25:11 -121.884613 1.4473 BFGS: 144 16:25:11 -121.915846 1.4581 BFGS: 145 16:25:11 -121.948428 1.4515 BFGS: 146 16:25:11 -121.952868 0.9198 BFGS: 147 16:25:11 -122.013251 1.1377 BFGS: 148 16:25:11 -122.052091 1.1973 BFGS: 149 16:25:11 -122.091788 1.1749 BFGS: 150 16:25:11 -122.119103 1.0637 BFGS: 151 16:25:11 -122.145719 0.9651 BFGS: 152 16:25:11 -122.170039 0.8988 BFGS: 153 16:25:11 -122.190547 0.8810 BFGS: 154 16:25:11 -122.205229 0.8349 BFGS: 155 16:25:11 -122.214860 0.8304 BFGS: 156 16:25:11 -122.236962 0.8382 BFGS: 157 16:25:12 -122.257817 0.8321 BFGS: 158 16:25:12 -122.277008 0.8269 BFGS: 159 16:25:12 -122.289546 0.9214 BFGS: 160 16:25:12 -122.298993 0.7941 BFGS: 161 16:25:12 -122.308047 0.8144 BFGS: 162 16:25:12 -122.313515 0.9018 BFGS: 163 16:25:12 -122.319699 0.7681 BFGS: 164 16:25:12 -122.323442 0.8243 BFGS: 165 16:25:12 -122.328343 0.7396 BFGS: 166 16:25:12 -122.332351 0.6942 BFGS: 167 16:25:12 -122.337639 0.6734 BFGS: 168 16:25:12 -122.341411 0.7125 BFGS: 169 16:25:12 -122.346811 0.7531 BFGS: 170 16:25:12 -122.351123 0.7743 BFGS: 171 16:25:12 -122.356691 0.8067 BFGS: 172 16:25:12 -122.361389 0.8300 BFGS: 173 16:25:12 -122.363740 0.7554 BFGS: 174 16:25:12 -122.366229 0.9016 BFGS: 175 16:25:12 -122.369333 0.8544 BFGS: 176 16:25:12 -122.371296 0.8338 BFGS: 177 16:25:12 -122.367921 0.9666 BFGS: 178 16:25:12 -122.375593 0.8113 BFGS: 179 16:25:12 -122.377239 0.7689 BFGS: 180 16:25:12 -122.379592 0.6615 BFGS: 181 16:25:12 -122.381350 0.6548 BFGS: 182 16:25:12 -122.383369 0.7356 BFGS: 183 16:25:12 -122.384663 0.7714 BFGS: 184 16:25:12 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-123.020621 0.4372 BFGS: 343 16:25:17 -123.032592 0.3989 BFGS: 344 16:25:17 -123.042930 0.3623 BFGS: 345 16:25:17 -123.052678 0.3307 BFGS: 346 16:25:17 -123.061061 0.2982 BFGS: 347 16:25:17 -123.068947 0.2797 BFGS: 348 16:25:17 -123.075861 0.2537 BFGS: 349 16:25:17 -123.082299 0.2369 BFGS: 350 16:25:17 -123.088081 0.2169 BFGS: 351 16:25:17 -123.093446 0.2024 BFGS: 352 16:25:18 -123.098353 0.1870 BFGS: 353 16:25:18 -123.102918 0.1749 BFGS: 354 16:25:18 -123.107148 0.1653 BFGS: 355 16:25:18 -123.111103 0.1602 BFGS: 356 16:25:18 -123.114801 0.1566 BFGS: 357 16:25:18 -123.118277 0.1531 BFGS: 358 16:25:18 -123.121547 0.1497 BFGS: 359 16:25:18 -123.124633 0.1465 BFGS: 360 16:25:18 -123.127549 0.1434 BFGS: 361 16:25:18 -123.130310 0.1462 BFGS: 362 16:25:18 -123.132925 0.1497 BFGS: 363 16:25:18 -123.135405 0.1530 BFGS: 364 16:25:18 -123.137756 0.1561 BFGS: 365 16:25:18 -123.139987 0.1589 BFGS: 366 16:25:18 -123.142103 0.1615 BFGS: 367 16:25:18 -123.144108 0.1639 BFGS: 368 16:25:18 -123.146008 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474 16:25:22 -123.178640 0.2511 BFGS: 475 16:25:22 -123.178641 0.2510 BFGS: 476 16:25:22 -123.178641 0.2510 BFGS: 477 16:25:22 -123.178641 0.2509 BFGS: 478 16:25:22 -123.178642 0.2507 BFGS: 479 16:25:22 -123.178645 0.2505 BFGS: 480 16:25:22 -123.178651 0.2501 BFGS: 481 16:25:22 -123.178668 0.2496 BFGS: 482 16:25:22 -123.178710 0.2488 BFGS: 483 16:25:22 -123.178821 0.2477 BFGS: 484 16:25:22 -123.179105 0.2463 BFGS: 485 16:25:22 -123.179839 0.2448 BFGS: 486 16:25:22 -123.181710 0.2443 BFGS: 487 16:25:22 -123.186326 0.2473 BFGS: 488 16:25:22 -123.193766 0.2531 BFGS: 489 16:25:22 -123.203890 0.2775 BFGS: 490 16:25:22 -123.215775 0.2836 BFGS: 491 16:25:22 -123.228034 0.2669 BFGS: 492 16:25:22 -123.239324 0.2295 BFGS: 493 16:25:22 -123.248429 0.1724 BFGS: 494 16:25:22 -123.254249 0.0945 BFGS: 495 16:25:22 -123.255742 0.0341 BFGS: 496 16:25:22 -123.255850 0.0223 BFGS: 497 16:25:22 -123.255951 0.0180 BFGS: 498 16:25:22 -123.256013 0.0164 BFGS: 499 16:25:22 -123.256165 0.0167 BFGS: 500 16:25:22 -123.256008 0.0758 BFGS: 501 16:25:22 -123.256231 0.0127 BFGS: 502 16:25:22 -123.256258 0.0110 BFGS: 503 16:25:22 -123.256271 0.0085 BFGS: 504 16:25:23 -123.256156 0.0498 BFGS: 505 16:25:23 -123.256276 0.0022 BFGS: 506 16:25:23 -123.256276 0.0000 BFGS: 507 16:25:23 -123.256276 0.0000 BFGS: 508 16:25:23 -123.256276 0.0000 BFGS: 509 16:25:23 -123.256276 0.0000 BFGS: 510 16:25:23 -123.256276 0.0000 BFGS: 511 16:25:23 -123.256276 0.0000 BFGS: 512 16:25:23 -123.256276 0.0000 BFGS: 513 16:25:23 -123.256276 0.0000 Minimization converged after 513 steps. Maximum force component: 6.684097615672348e-09 eV/Angstrom Maximum stress component: 1.2812600941811218e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.6519382 0.74424301 0.00471096] [0.3480618 0.24424301 0.49528904] [0.3480618 0.25575699 0.99528904] [0.6519382 0.75575699 0.50471096] [0.92923711 0.60606711 0.01860712] [0.07076289 0.10606711 0.48139288] [0.07076289 0.39393289 0.98139288] [0.92923711 0.89393289 0.51860712] [0.00307417 0.48956969 0.16195744] [0.99692583 0.98956969 0.33804256] [0.99692583 0.51043031 0.83804256] [0.00307417 0.01043031 0.66195744] [0.76055634 0.40447496 0.2955901 ] [0.23944366 0.90447496 0.2044099 ] [0.23944366 0.59552504 0.7044099 ] [0.76055634 0.09552504 0.7955901 ] [0.57596557 0.56046344 0.4021978 ] [0.42403443 0.06046344 0.0978022 ] [0.42403443 0.43953656 0.5978022 ] [0.57596557 0.93953656 0.9021978 ] [0.34006284 0.59149012 0.3241743 ] [0.65993716 0.09149012 0.1758257 ] [0.65993716 0.40850988 0.6758257 ] [0.34006284 0.90850988 0.8241743 ] [0.40794762 0.71359386 0.1612387 ] [0.59205238 0.21359386 0.3387613 ] [0.59205238 0.28640614 0.8387613 ] [0.40794762 0.78640614 0.6612387 ] [0.46004421 0.60186322 0.98509121] [0.53995579 0.10186322 0.51490879] [0.53995579 0.39813678 0.01490879] [0.46004421 0.89813678 0.48509121]] cellpar = Cell([[8.377432532512499, 4.6505723349539787e-17, 0.4210315293412028], [4.074175891374714e-17, 11.465833257040515, 5.87345728024118e-17], [2.83989191476476, 6.241438758256807e-17, 12.136713625892556]]) forces = [[-7.03364316e-10 3.18883461e-09 3.30856856e-10] [ 7.03364316e-10 3.18883461e-09 -3.30856856e-10] [ 7.03364316e-10 -3.18883461e-09 -3.30856856e-10] [-7.03364316e-10 -3.18883461e-09 3.30856856e-10] [ 6.57645709e-10 3.66250503e-09 -3.58225556e-09] [-6.57645709e-10 3.66250503e-09 3.58225556e-09] [-6.57645709e-10 -3.66250503e-09 3.58225556e-09] [ 6.57645709e-10 -3.66250503e-09 -3.58225556e-09] [-4.09362929e-10 -2.70698697e-09 -1.04828134e-09] [ 4.09362929e-10 -2.70698697e-09 1.04828134e-09] [ 4.09362929e-10 2.70698697e-09 1.04828134e-09] [-4.09362929e-10 2.70698697e-09 -1.04828134e-09] [ 4.10306813e-09 -3.53893851e-10 -4.26611792e-09] [-4.10306813e-09 -3.53893851e-10 4.26611792e-09] [-4.10306813e-09 3.53893851e-10 4.26611792e-09] [ 4.10306813e-09 3.53893851e-10 -4.26611792e-09] [ 3.79951027e-09 -6.68409762e-09 6.47350264e-09] [-3.79951027e-09 -6.68409762e-09 -6.47350264e-09] [-3.79951027e-09 6.68409762e-09 -6.47350264e-09] [ 3.79951027e-09 6.68409762e-09 6.47350264e-09] [ 2.86820178e-09 -3.18128938e-10 6.28840475e-09] [-2.86820178e-09 -3.18128938e-10 -6.28840475e-09] [-2.86820178e-09 3.18128938e-10 -6.28840475e-09] [ 2.86820178e-09 3.18128938e-10 6.28840475e-09] [-2.25783410e-09 -1.23099266e-09 -4.60650446e-09] [ 2.25783410e-09 -1.23099266e-09 4.60650446e-09] [ 2.25783410e-09 1.23099266e-09 4.60650446e-09] [-2.25783410e-09 1.23099266e-09 -4.60650446e-09] [-1.68543896e-09 5.14035804e-10 -2.38548361e-09] [ 1.68543896e-09 5.14035804e-10 2.38548361e-09] [ 1.68543896e-09 -5.14035804e-10 2.38548361e-09] [-1.68543896e-09 -5.14035804e-10 -2.38548361e-09]] stress = [-6.96500854e-11 -1.87056168e-11 -1.28126009e-10 5.09639699e-29 2.47778448e-11 1.04742691e-28] energy per atom = -3.8517586268332726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3