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 15:33:23 -88.624772 6.633354 BFGS: 1 15:33:23 -91.016681 6.311988 BFGS: 2 15:33:23 -93.065278 5.125863 BFGS: 3 15:33:24 -94.925820 3.227013 BFGS: 4 15:33:24 -97.007279 3.461673 BFGS: 5 15:33:24 -99.157676 3.860460 BFGS: 6 15:33:24 -101.210934 3.963394 BFGS: 7 15:33:24 -102.810514 3.426820 BFGS: 8 15:33:24 -103.826739 1.741147 BFGS: 9 15:33:24 -104.872328 2.060084 BFGS: 10 15:33:24 -105.930610 2.204180 BFGS: 11 15:33:24 -106.869206 2.283097 BFGS: 12 15:33:24 -107.559759 2.426830 BFGS: 13 15:33:24 -108.344278 2.492647 BFGS: 14 15:33:24 -109.161607 2.402361 BFGS: 15 15:33:24 -109.962817 2.277073 BFGS: 16 15:33:24 -110.735190 2.146590 BFGS: 17 15:33:24 -111.471928 2.020021 BFGS: 18 15:33:24 -112.170322 1.894647 BFGS: 19 15:33:24 -112.800216 1.763519 BFGS: 20 15:33:24 -113.399455 1.578303 BFGS: 21 15:33:24 -113.939300 1.350499 BFGS: 22 15:33:24 -114.427953 1.263993 BFGS: 23 15:33:24 -114.874975 1.254107 BFGS: 24 15:33:24 -115.289305 1.237935 BFGS: 25 15:33:25 -115.597251 1.806715 BFGS: 26 15:33:25 -116.070763 1.959713 BFGS: 27 15:33:25 -116.547610 1.939222 BFGS: 28 15:33:25 -116.984129 1.810212 BFGS: 29 15:33:25 -117.431308 1.641478 BFGS: 30 15:33:25 -117.882865 1.676881 BFGS: 31 15:33:25 -118.352960 2.185749 BFGS: 32 15:33:25 -118.837863 2.664802 BFGS: 33 15:33:25 -119.306321 2.889504 BFGS: 34 15:33:25 -119.842203 2.953885 BFGS: 35 15:33:25 -120.365560 2.674103 BFGS: 36 15:33:25 -120.712780 2.225233 BFGS: 37 15:33:25 -121.136971 1.620860 BFGS: 38 15:33:25 -121.452349 0.785539 BFGS: 39 15:33:25 -121.527058 0.849378 BFGS: 40 15:33:25 -121.601174 0.922181 BFGS: 41 15:33:25 -121.668093 0.926383 BFGS: 42 15:33:25 -121.754354 0.674709 BFGS: 43 15:33:25 -121.833032 0.503182 BFGS: 44 15:33:25 -121.915891 0.548276 BFGS: 45 15:33:25 -121.980650 0.521157 BFGS: 46 15:33:25 -122.034560 0.641531 BFGS: 47 15:33:25 -122.006858 1.438800 BFGS: 48 15:33:25 -122.112878 0.481892 BFGS: 49 15:33:25 -122.148877 0.411487 BFGS: 50 15:33:25 -122.207009 0.402251 BFGS: 51 15:33:25 -122.235938 0.355572 BFGS: 52 15:33:25 -122.248370 0.788956 BFGS: 53 15:33:26 -122.280184 0.344686 BFGS: 54 15:33:26 -122.290353 0.588478 BFGS: 55 15:33:26 -122.307787 0.257701 BFGS: 56 15:33:26 -122.314765 0.183452 BFGS: 57 15:33:26 -122.322653 0.335198 BFGS: 58 15:33:26 -122.330333 0.263467 BFGS: 59 15:33:26 -122.339940 0.284195 BFGS: 60 15:33:26 -122.349993 0.273111 BFGS: 61 15:33:26 -122.363218 0.203750 BFGS: 62 15:33:26 -122.376046 0.202808 BFGS: 63 15:33:26 -122.389505 0.191573 BFGS: 64 15:33:26 -122.404445 0.201686 BFGS: 65 15:33:26 -122.414669 0.158579 BFGS: 66 15:33:26 -122.419363 0.137454 BFGS: 67 15:33:26 -122.423066 0.117206 BFGS: 68 15:33:26 -122.426367 0.105946 BFGS: 69 15:33:26 -122.433888 0.092138 BFGS: 70 15:33:26 -122.437585 0.102074 BFGS: 71 15:33:26 -122.442315 0.118797 BFGS: 72 15:33:26 -122.445475 0.116642 BFGS: 73 15:33:27 -122.447621 0.094118 BFGS: 74 15:33:27 -122.448611 0.079276 BFGS: 75 15:33:27 -122.449329 0.059455 BFGS: 76 15:33:27 -122.450069 0.055850 BFGS: 77 15:33:27 -122.450971 0.059448 BFGS: 78 15:33:27 -122.452086 0.063937 BFGS: 79 15:33:27 -122.453434 0.076722 BFGS: 80 15:33:27 -122.454887 0.089675 BFGS: 81 15:33:27 -122.456174 0.089456 BFGS: 82 15:33:27 -122.457087 0.079812 BFGS: 83 15:33:27 -122.457750 0.072191 BFGS: 84 15:33:27 -122.458432 0.078279 BFGS: 85 15:33:27 -122.459355 0.094048 BFGS: 86 15:33:27 -122.460829 0.105543 BFGS: 87 15:33:27 -122.463423 0.159961 BFGS: 88 15:33:27 -122.467707 0.213358 BFGS: 89 15:33:27 -122.473327 0.211430 BFGS: 90 15:33:27 -122.479367 0.131962 BFGS: 91 15:33:27 -122.483653 0.153537 BFGS: 92 15:33:27 -122.485770 0.168255 BFGS: 93 15:33:27 -122.487866 0.186712 BFGS: 94 15:33:27 -122.490959 0.181642 BFGS: 95 15:33:27 -122.495981 0.210564 BFGS: 96 15:33:27 -122.502382 0.210222 BFGS: 97 15:33:27 -122.509264 0.254604 BFGS: 98 15:33:27 -122.517392 0.310759 BFGS: 99 15:33:27 -122.526711 0.361621 BFGS: 100 15:33:27 -122.531131 0.403504 BFGS: 101 15:33:27 -122.542955 0.365877 BFGS: 102 15:33:27 -122.558541 0.526332 BFGS: 103 15:33:27 -122.578128 0.705550 BFGS: 104 15:33:27 -122.605955 0.926155 BFGS: 105 15:33:27 -122.648400 1.152983 BFGS: 106 15:33:27 -122.711538 1.371934 BFGS: 107 15:33:28 -122.790137 1.524222 BFGS: 108 15:33:28 -122.860526 1.590506 BFGS: 109 15:33:28 -122.921567 1.554193 BFGS: 110 15:33:28 -122.989375 1.453950 BFGS: 111 15:33:28 -123.064463 1.305503 BFGS: 112 15:33:28 -123.142727 1.116711 BFGS: 113 15:33:28 -123.213276 0.718693 BFGS: 114 15:33:28 -123.275687 0.531689 BFGS: 115 15:33:28 -123.323025 0.458451 BFGS: 116 15:33:28 -123.346702 0.462294 BFGS: 117 15:33:28 -123.361362 0.305012 BFGS: 118 15:33:28 -123.369790 0.332378 BFGS: 119 15:33:28 -123.377483 0.207126 BFGS: 120 15:33:28 -123.388848 0.226727 BFGS: 121 15:33:28 -123.414429 0.297646 BFGS: 122 15:33:28 -123.434813 0.352377 BFGS: 123 15:33:28 -123.442830 0.240120 BFGS: 124 15:33:28 -123.447266 0.412378 BFGS: 125 15:33:28 -123.459554 0.175755 BFGS: 126 15:33:28 -123.463177 0.357281 BFGS: 127 15:33:28 -123.468308 0.210469 BFGS: 128 15:33:28 -123.474430 0.134268 BFGS: 129 15:33:28 -123.482999 0.170650 BFGS: 130 15:33:28 -123.491380 0.189866 BFGS: 131 15:33:28 -123.499967 0.196977 BFGS: 132 15:33:28 -123.508233 0.182912 BFGS: 133 15:33:28 -123.515393 0.160347 BFGS: 134 15:33:28 -123.521038 0.130668 BFGS: 135 15:33:28 -123.522597 0.223717 BFGS: 136 15:33:28 -123.524520 0.116007 BFGS: 137 15:33:28 -123.525718 0.080702 BFGS: 138 15:33:28 -123.526251 0.137120 BFGS: 139 15:33:29 -123.527004 0.054085 BFGS: 140 15:33:29 -123.527586 0.035651 BFGS: 141 15:33:29 -123.528572 0.026354 BFGS: 142 15:33:29 -123.528762 0.030452 BFGS: 143 15:33:29 -123.529007 0.059162 BFGS: 144 15:33:29 -123.529137 0.042519 BFGS: 145 15:33:29 -123.529248 0.015648 BFGS: 146 15:33:29 -123.529290 0.013078 BFGS: 147 15:33:29 -123.529347 0.010792 BFGS: 148 15:33:29 -123.529360 0.005869 BFGS: 149 15:33:29 -123.529365 0.003812 BFGS: 150 15:33:29 -123.529366 0.004127 BFGS: 151 15:33:29 -123.529369 0.004259 BFGS: 152 15:33:29 -123.529370 0.003903 BFGS: 153 15:33:29 -123.529372 0.003167 BFGS: 154 15:33:29 -123.529371 0.008505 BFGS: 155 15:33:29 -123.529374 0.002522 BFGS: 156 15:33:29 -123.529375 0.002982 BFGS: 157 15:33:29 -123.529375 0.003180 BFGS: 158 15:33:29 -123.529375 0.005755 BFGS: 159 15:33:29 -123.529376 0.004274 BFGS: 160 15:33:29 -123.529376 0.003878 BFGS: 161 15:33:29 -123.529376 0.003633 BFGS: 162 15:33:29 -123.529376 0.003661 BFGS: 163 15:33:29 -123.529376 0.003822 BFGS: 164 15:33:29 -123.529376 0.003873 BFGS: 165 15:33:29 -123.529376 0.004134 BFGS: 166 15:33:29 -123.529376 0.004430 BFGS: 167 15:33:29 -123.529376 0.004990 BFGS: 168 15:33:29 -123.529377 0.005822 BFGS: 169 15:33:29 -123.529379 0.007105 BFGS: 170 15:33:29 -123.529385 0.009088 BFGS: 171 15:33:29 -123.529397 0.012676 BFGS: 172 15:33:29 -123.529417 0.014630 BFGS: 173 15:33:29 -123.529440 0.011282 BFGS: 174 15:33:29 -123.529452 0.004162 BFGS: 175 15:33:29 -123.529453 0.000476 BFGS: 176 15:33:29 -123.529454 0.000121 BFGS: 177 15:33:29 -123.529454 0.000039 BFGS: 178 15:33:29 -123.529454 0.000012 BFGS: 179 15:33:30 -123.529454 0.000002 BFGS: 180 15:33:30 -123.529454 0.000001 BFGS: 181 15:33:30 -123.529454 0.000000 BFGS: 182 15:33:30 -123.529454 0.000000 BFGS: 183 15:33:30 -123.529454 0.000000 Minimization converged after 183 steps. Maximum force component: 6.617833003819129e-09 eV/Angstrom Maximum stress component: 1.3780302532563098e-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 = [[0.32230717 0.02046666 0.42823091] [0.67769283 0.52046666 0.07176909] [0.67769283 0.97953334 0.57176909] [0.32230717 0.47953334 0.92823091] [0.57276079 0.19170147 0.76460441] [0.42723921 0.69170147 0.73539559] [0.42723921 0.80829853 0.23539559] [0.57276079 0.30829853 0.26460441] [0.21303919 0.7970599 0.61034066] [0.78696081 0.2970599 0.88965934] [0.78696081 0.2029401 0.38965934] [0.21303919 0.7029401 0.11034066] [0.34981737 0.60120095 0.28387068] [0.65018263 0.10120095 0.21612932] [0.65018263 0.39879905 0.71612932] [0.34981737 0.89879905 0.78387068] [0.26853245 0.41193959 0.08144889] [0.73146755 0.91193959 0.41855111] [0.73146755 0.58806041 0.91855111] [0.26853245 0.08806041 0.58144889] [0.61417274 0.75408378 0.4191263 ] [0.38582726 0.25408378 0.0808737 ] [0.38582726 0.24591622 0.5808737 ] [0.61417274 0.74591622 0.9191263 ] [0.66366791 0.62650261 0.28673103] [0.33633209 0.12650261 0.21326897] [0.33633209 0.37349739 0.71326897] [0.66366791 0.87349739 0.78673103] [0.80180125 0.50986417 0.30853678] [0.19819875 0.00986417 0.19146322] [0.19819875 0.49013583 0.69146322] [0.80180125 0.99013583 0.80853678]] cellpar = Cell([[17.245793728350694, -2.4505717778911455e-18, 0.5267468443635278], [5.194974400130108e-20, 8.442291001533203, 9.947136072252458e-18], [-7.188046651125361, 9.918362193395414e-18, 9.372435091330868]]) forces = [[-1.08359207e-10 4.10771096e-09 -6.34725474e-10] [ 1.08359207e-10 4.10771096e-09 6.34725474e-10] [ 1.08359207e-10 -4.10771096e-09 6.34725474e-10] [-1.08359207e-10 -4.10771096e-09 -6.34725474e-10] [ 1.27995500e-09 2.47822817e-09 -2.73875235e-10] [-1.27995500e-09 2.47822817e-09 2.73875235e-10] [-1.27995500e-09 -2.47822817e-09 2.73875235e-10] [ 1.27995500e-09 -2.47822817e-09 -2.73875235e-10] [-6.12378911e-10 -1.22158027e-09 2.41090516e-11] [ 6.12378911e-10 -1.22158027e-09 -2.41090516e-11] [ 6.12378911e-10 1.22158027e-09 -2.41090516e-11] [-6.12378911e-10 1.22158027e-09 2.41090516e-11] [-1.13462529e-10 -1.15725010e-09 -2.09172406e-09] [ 1.13462529e-10 -1.15725010e-09 2.09172406e-09] [ 1.13462529e-10 1.15725010e-09 2.09172406e-09] [-1.13462529e-10 1.15725010e-09 -2.09172406e-09] [ 1.40951631e-10 -3.97971213e-09 2.71071363e-10] [-1.40951631e-10 -3.97971213e-09 -2.71071363e-10] [-1.40951631e-10 3.97971213e-09 -2.71071363e-10] [ 1.40951631e-10 3.97971213e-09 2.71071363e-10] [ 1.77800018e-09 1.87197583e-09 -4.19378983e-09] [-1.77800018e-09 1.87197583e-09 4.19378983e-09] [-1.77800018e-09 -1.87197583e-09 4.19378983e-09] [ 1.77800018e-09 -1.87197583e-09 -4.19378983e-09] [-1.67768279e-09 2.83407306e-09 3.36931834e-09] [ 1.67768279e-09 2.83407306e-09 -3.36931834e-09] [ 1.67768279e-09 -2.83407306e-09 -3.36931834e-09] [-1.67768279e-09 -2.83407306e-09 3.36931834e-09] [-6.61783300e-09 -6.76929027e-10 -1.99358291e-09] [ 6.61783300e-09 -6.76929027e-10 1.99358291e-09] [ 6.61783300e-09 6.76929027e-10 1.99358291e-09] [-6.61783300e-09 6.76929027e-10 -1.99358291e-09]] stress = [ 7.07668692e-11 1.37803025e-10 -2.14397247e-11 -3.05985156e-26 2.61336764e-11 -2.38526670e-31] 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 15:33:32 -84.411987 2.257036 BFGS: 1 15:33:32 -85.283966 2.099084 BFGS: 2 15:33:32 -86.644796 2.652323 BFGS: 3 15:33:32 -88.000338 3.428960 BFGS: 4 15:33:32 -89.353928 3.917234 BFGS: 5 15:33:32 -90.371751 3.886016 BFGS: 6 15:33:32 -91.076993 3.209197 BFGS: 7 15:33:32 -91.742598 3.300604 BFGS: 8 15:33:32 -92.441217 3.321711 BFGS: 9 15:33:32 -93.137237 3.126076 BFGS: 10 15:33:32 -93.841938 2.564048 BFGS: 11 15:33:32 -94.612514 1.949147 BFGS: 12 15:33:32 -95.585472 1.814116 BFGS: 13 15:33:32 -96.565503 1.716827 BFGS: 14 15:33:32 -97.484369 1.638752 BFGS: 15 15:33:32 -98.382848 1.564761 BFGS: 16 15:33:32 -99.156807 1.541765 BFGS: 17 15:33:32 -99.993201 1.600244 BFGS: 18 15:33:32 -100.684603 1.752213 BFGS: 19 15:33:32 -101.162767 2.592898 BFGS: 20 15:33:32 -101.736523 2.612619 BFGS: 21 15:33:32 -102.279775 2.707143 BFGS: 22 15:33:32 -102.803074 2.512491 BFGS: 23 15:33:32 -103.293954 2.053747 BFGS: 24 15:33:32 -103.772438 2.227224 BFGS: 25 15:33:32 -104.154329 2.502256 BFGS: 26 15:33:32 -104.833392 1.961034 BFGS: 27 15:33:32 -105.551849 1.773721 BFGS: 28 15:33:32 -106.181113 1.606607 BFGS: 29 15:33:32 -106.748983 1.570251 BFGS: 30 15:33:32 -107.201209 1.963013 BFGS: 31 15:33:32 -107.650538 2.079943 BFGS: 32 15:33:32 -107.990541 1.279754 BFGS: 33 15:33:32 -108.281242 1.020988 BFGS: 34 15:33:32 -108.472545 1.090288 BFGS: 35 15:33:32 -108.777689 1.143806 BFGS: 36 15:33:32 -108.962859 1.172495 BFGS: 37 15:33:32 -109.075744 1.833634 BFGS: 38 15:33:32 -109.225921 1.470519 BFGS: 39 15:33:32 -109.368429 0.951593 BFGS: 40 15:33:32 -109.491942 1.147100 BFGS: 41 15:33:32 -109.602045 1.146177 BFGS: 42 15:33:32 -109.710956 1.113113 BFGS: 43 15:33:32 -109.819659 1.065972 BFGS: 44 15:33:32 -109.925771 1.066095 BFGS: 45 15:33:32 -110.047270 1.140321 BFGS: 46 15:33:32 -110.176851 1.166868 BFGS: 47 15:33:32 -110.330458 1.262481 BFGS: 48 15:33:32 -110.462821 1.313119 BFGS: 49 15:33:32 -110.599813 1.319874 BFGS: 50 15:33:32 -110.731724 1.338159 BFGS: 51 15:33:32 -110.862679 1.324078 BFGS: 52 15:33:32 -110.990400 1.371991 BFGS: 53 15:33:32 -111.084257 1.526949 BFGS: 54 15:33:32 -111.335238 1.200807 BFGS: 55 15:33:32 -111.519133 1.176419 BFGS: 56 15:33:32 -111.690482 1.109887 BFGS: 57 15:33:32 -111.846700 1.065360 BFGS: 58 15:33:33 -111.993708 1.087991 BFGS: 59 15:33:33 -112.133283 1.100527 BFGS: 60 15:33:33 -112.267606 1.126873 BFGS: 61 15:33:33 -112.398595 1.152653 BFGS: 62 15:33:33 -112.522663 1.451325 BFGS: 63 15:33:33 -112.627795 1.678654 BFGS: 64 15:33:33 -112.814371 1.706560 BFGS: 65 15:33:33 -112.923776 0.978668 BFGS: 66 15:33:33 -113.049941 1.012532 BFGS: 67 15:33:33 -113.165181 1.026753 BFGS: 68 15:33:33 -113.275896 0.977535 BFGS: 69 15:33:33 -113.387082 0.888853 BFGS: 70 15:33:33 -113.497726 0.780971 BFGS: 71 15:33:33 -113.596250 0.713447 BFGS: 72 15:33:33 -113.697602 0.655183 BFGS: 73 15:33:33 -113.782019 0.682534 BFGS: 74 15:33:33 -113.875249 0.870479 BFGS: 75 15:33:33 -113.999113 0.872076 BFGS: 76 15:33:33 -114.118543 0.723776 BFGS: 77 15:33:33 -114.213920 0.639055 BFGS: 78 15:33:33 -114.271134 1.120854 BFGS: 79 15:33:33 -114.233736 1.711345 BFGS: 80 15:33:33 -114.353298 0.528337 BFGS: 81 15:33:33 -114.380452 0.400916 BFGS: 82 15:33:33 -114.421072 0.432373 BFGS: 83 15:33:33 -114.465163 0.411807 BFGS: 84 15:33:33 -114.490936 0.539302 BFGS: 85 15:33:33 -114.519571 0.350862 BFGS: 86 15:33:33 -114.566680 0.510070 BFGS: 87 15:33:33 -114.595201 0.454097 BFGS: 88 15:33:33 -114.610230 0.308638 BFGS: 89 15:33:33 -114.634254 0.543738 BFGS: 90 15:33:33 -114.655680 0.445027 BFGS: 91 15:33:33 -114.694042 0.631206 BFGS: 92 15:33:33 -114.742219 0.594151 BFGS: 93 15:33:33 -114.785596 0.568887 BFGS: 94 15:33:33 -114.832562 0.597039 BFGS: 95 15:33:33 -114.880448 0.639692 BFGS: 96 15:33:33 -114.931868 0.660282 BFGS: 97 15:33:33 -114.982650 0.555111 BFGS: 98 15:33:33 -115.022437 0.371390 BFGS: 99 15:33:33 -115.043453 0.341139 BFGS: 100 15:33:33 -115.060813 0.356168 BFGS: 101 15:33:33 -115.078929 0.307391 BFGS: 102 15:33:33 -115.089202 0.490968 BFGS: 103 15:33:33 -115.101600 0.274056 BFGS: 104 15:33:33 -115.108501 0.247940 BFGS: 105 15:33:33 -115.116242 0.243631 BFGS: 106 15:33:33 -115.124060 0.232180 BFGS: 107 15:33:33 -115.139584 0.284678 BFGS: 108 15:33:33 -115.159178 0.296270 BFGS: 109 15:33:33 -115.200752 0.409167 BFGS: 110 15:33:33 -115.298909 0.676322 BFGS: 111 15:33:33 -115.482707 1.019993 BFGS: 112 15:33:33 -115.730360 1.251831 BFGS: 113 15:33:33 -116.001832 1.209997 BFGS: 114 15:33:33 -116.215194 0.909750 BFGS: 115 15:33:33 -116.374360 0.894107 BFGS: 116 15:33:33 -116.491099 1.135018 BFGS: 117 15:33:33 -116.596664 0.776651 BFGS: 118 15:33:33 -116.693333 0.757157 BFGS: 119 15:33:33 -116.789732 0.756393 BFGS: 120 15:33:33 -116.873893 0.708533 BFGS: 121 15:33:33 -116.956438 0.618673 BFGS: 122 15:33:33 -117.036637 0.575872 BFGS: 123 15:33:33 -117.114321 0.526373 BFGS: 124 15:33:33 -117.189134 0.542165 BFGS: 125 15:33:33 -117.260789 0.559589 BFGS: 126 15:33:33 -117.328952 0.567382 BFGS: 127 15:33:33 -117.396062 0.573808 BFGS: 128 15:33:33 -117.457098 0.556661 BFGS: 129 15:33:33 -117.519101 0.542141 BFGS: 130 15:33:33 -117.577206 0.506471 BFGS: 131 15:33:33 -117.636815 0.452865 BFGS: 132 15:33:33 -117.692053 0.421251 BFGS: 133 15:33:34 -117.742997 0.400768 BFGS: 134 15:33:34 -117.789958 0.373022 BFGS: 135 15:33:34 -117.834108 0.373392 BFGS: 136 15:33:34 -117.874974 0.354555 BFGS: 137 15:33:34 -117.912863 0.340443 BFGS: 138 15:33:34 -117.941624 0.391451 BFGS: 139 15:33:34 -117.967389 0.357439 BFGS: 140 15:33:34 -117.984886 0.303568 BFGS: 141 15:33:34 -118.006776 0.290384 BFGS: 142 15:33:34 -118.023156 0.371238 BFGS: 143 15:33:34 -118.039215 0.327726 BFGS: 144 15:33:34 -118.063033 0.308201 BFGS: 145 15:33:34 -118.076116 0.350104 BFGS: 146 15:33:34 -118.086591 0.326995 BFGS: 147 15:33:34 -118.095999 0.293897 BFGS: 148 15:33:34 -118.104838 0.243248 BFGS: 149 15:33:34 -118.113404 0.189212 BFGS: 150 15:33:34 -118.121676 0.213165 BFGS: 151 15:33:34 -118.130828 0.214589 BFGS: 152 15:33:34 -118.136739 0.230182 BFGS: 153 15:33:34 -118.141647 0.144614 BFGS: 154 15:33:34 -118.146050 0.113938 BFGS: 155 15:33:34 -118.148855 0.119306 BFGS: 156 15:33:34 -118.152740 0.163134 BFGS: 157 15:33:34 -118.154447 0.124101 BFGS: 158 15:33:34 -118.157444 0.116627 BFGS: 159 15:33:34 -118.158731 0.124591 BFGS: 160 15:33:34 -118.162015 0.163144 BFGS: 161 15:33:34 -118.166095 0.190698 BFGS: 162 15:33:34 -118.172575 0.203089 BFGS: 163 15:33:34 -118.179929 0.189087 BFGS: 164 15:33:34 -118.187676 0.194777 BFGS: 165 15:33:34 -118.194807 0.201495 BFGS: 166 15:33:34 -118.201601 0.201999 BFGS: 167 15:33:34 -118.208172 0.206406 BFGS: 168 15:33:34 -118.214940 0.211866 BFGS: 169 15:33:34 -118.222632 0.215020 BFGS: 170 15:33:34 -118.229224 0.208961 BFGS: 171 15:33:34 -118.235850 0.207717 BFGS: 172 15:33:34 -118.242026 0.220434 BFGS: 173 15:33:34 -118.247984 0.235830 BFGS: 174 15:33:34 -118.253640 0.247622 BFGS: 175 15:33:34 -118.259255 0.237156 BFGS: 176 15:33:34 -118.265788 0.235274 BFGS: 177 15:33:34 -118.274703 0.229145 BFGS: 178 15:33:34 -118.289947 0.229124 BFGS: 179 15:33:34 -118.316413 0.208835 BFGS: 180 15:33:34 -118.355311 0.357709 BFGS: 181 15:33:34 -118.425978 0.621444 BFGS: 182 15:33:34 -118.689301 1.209354 BFGS: 183 15:33:34 -119.046070 1.293722 BFGS: 184 15:33:34 -119.256905 0.989189 BFGS: 185 15:33:34 -119.334992 0.881092 BFGS: 186 15:33:34 -119.375243 0.802861 BFGS: 187 15:33:34 -119.433902 0.738760 BFGS: 188 15:33:34 -119.489166 0.673992 BFGS: 189 15:33:34 -119.554787 0.665026 BFGS: 190 15:33:34 -119.629050 0.659532 BFGS: 191 15:33:34 -119.714395 0.655616 BFGS: 192 15:33:34 -119.811588 0.693721 BFGS: 193 15:33:34 -119.938224 0.836472 BFGS: 194 15:33:34 -120.082179 1.020052 BFGS: 195 15:33:34 -120.262390 1.263827 BFGS: 196 15:33:34 -120.442453 1.529099 BFGS: 197 15:33:34 -120.623955 1.802999 BFGS: 198 15:33:34 -120.764439 2.073308 BFGS: 199 15:33:34 -120.945799 2.334572 BFGS: 200 15:33:34 -121.128638 2.430918 BFGS: 201 15:33:34 -121.321699 2.567686 BFGS: 202 15:33:34 -121.485384 2.628454 BFGS: 203 15:33:34 -121.670265 2.708277 BFGS: 204 15:33:34 -121.834630 2.745316 BFGS: 205 15:33:34 -122.008745 2.789414 BFGS: 206 15:33:34 -122.234894 2.878113 BFGS: 207 15:33:34 -122.502570 3.025740 BFGS: 208 15:33:34 -122.598264 3.462765 BFGS: 209 15:33:34 -122.791199 3.154195 BFGS: 210 15:33:34 -123.111523 2.175153 BFGS: 211 15:33:34 -123.430069 1.918779 BFGS: 212 15:33:34 -123.921817 1.481572 BFGS: 213 15:33:34 -123.801743 2.879485 BFGS: 214 15:33:34 -124.140541 1.334693 BFGS: 215 15:33:34 -124.253223 0.825872 BFGS: 216 15:33:34 -124.342218 0.853651 BFGS: 217 15:33:34 -124.501130 0.848325 BFGS: 218 15:33:34 -124.555403 0.476150 BFGS: 219 15:33:34 -124.589472 0.920869 BFGS: 220 15:33:34 -124.616732 0.612561 BFGS: 221 15:33:34 -124.658813 0.520852 BFGS: 222 15:33:34 -124.701668 0.669595 BFGS: 223 15:33:34 -124.731905 0.760229 BFGS: 224 15:33:34 -124.762287 0.806239 BFGS: 225 15:33:34 -124.812579 0.617355 BFGS: 226 15:33:35 -124.846098 0.673420 BFGS: 227 15:33:35 -124.874561 0.704094 BFGS: 228 15:33:35 -124.903266 0.719186 BFGS: 229 15:33:35 -124.933396 0.718963 BFGS: 230 15:33:35 -124.964452 0.707817 BFGS: 231 15:33:35 -124.996128 0.686576 BFGS: 232 15:33:35 -125.026580 0.658808 BFGS: 233 15:33:35 -125.056965 0.617939 BFGS: 234 15:33:35 -125.088259 0.567139 BFGS: 235 15:33:35 -125.119036 0.501098 BFGS: 236 15:33:35 -125.149061 0.438426 BFGS: 237 15:33:35 -125.177252 0.356493 BFGS: 238 15:33:35 -125.202176 0.285487 BFGS: 239 15:33:35 -125.223652 0.343899 BFGS: 240 15:33:35 -125.242732 0.386214 BFGS: 241 15:33:35 -125.256489 0.391631 BFGS: 242 15:33:35 -125.269025 0.379863 BFGS: 243 15:33:35 -125.279140 0.289500 BFGS: 244 15:33:35 -125.287286 0.225682 BFGS: 245 15:33:35 -125.294805 0.252956 BFGS: 246 15:33:35 -125.298734 0.206027 BFGS: 247 15:33:35 -125.302417 0.156856 BFGS: 248 15:33:35 -125.305979 0.129376 BFGS: 249 15:33:35 -125.309407 0.163298 BFGS: 250 15:33:35 -125.311125 0.164014 BFGS: 251 15:33:35 -125.312654 0.145734 BFGS: 252 15:33:35 -125.315222 0.160675 BFGS: 253 15:33:35 -125.319829 0.205291 BFGS: 254 15:33:35 -125.326281 0.253562 BFGS: 255 15:33:35 -125.332549 0.297705 BFGS: 256 15:33:35 -125.335910 0.270225 BFGS: 257 15:33:36 -125.339605 0.189876 BFGS: 258 15:33:36 -125.342911 0.165008 BFGS: 259 15:33:36 -125.350028 0.135337 BFGS: 260 15:33:36 -125.356188 0.182353 BFGS: 261 15:33:36 -125.361826 0.228910 BFGS: 262 15:33:36 -125.367295 0.267763 BFGS: 263 15:33:36 -125.372728 0.300483 BFGS: 264 15:33:36 -125.378191 0.328712 BFGS: 265 15:33:36 -125.382890 0.465650 BFGS: 266 15:33:36 -125.388875 0.460101 BFGS: 267 15:33:36 -125.394639 0.469394 BFGS: 268 15:33:36 -125.400444 0.474694 BFGS: 269 15:33:36 -125.405833 0.477145 BFGS: 270 15:33:36 -125.411281 0.476513 BFGS: 271 15:33:36 -125.416714 0.474420 BFGS: 272 15:33:36 -125.422285 0.470139 BFGS: 273 15:33:36 -125.428018 0.463983 BFGS: 274 15:33:36 -125.433880 0.456236 BFGS: 275 15:33:36 -125.439865 0.447627 BFGS: 276 15:33:36 -125.445952 0.444938 BFGS: 277 15:33:36 -125.452134 0.450185 BFGS: 278 15:33:36 -125.458398 0.454749 BFGS: 279 15:33:36 -125.464740 0.464690 BFGS: 280 15:33:36 -125.471155 0.474800 BFGS: 281 15:33:36 -125.477640 0.484438 BFGS: 282 15:33:36 -125.484196 0.493614 BFGS: 283 15:33:36 -125.490823 0.502384 BFGS: 284 15:33:36 -125.497521 0.510745 BFGS: 285 15:33:36 -125.504294 0.518732 BFGS: 286 15:33:36 -125.511144 0.526331 BFGS: 287 15:33:36 -125.518073 0.533568 BFGS: 288 15:33:37 -125.525085 0.540421 BFGS: 289 15:33:37 -125.532184 0.546911 BFGS: 290 15:33:37 -125.539373 0.553006 BFGS: 291 15:33:37 -125.546655 0.558734 BFGS: 292 15:33:37 -125.554033 0.564047 BFGS: 293 15:33:37 -125.561513 0.568993 BFGS: 294 15:33:37 -125.569096 0.573490 BFGS: 295 15:33:37 -125.571949 0.581111 BFGS: 296 15:33:37 -125.589528 0.557322 BFGS: 297 15:33:37 -125.611222 0.379699 BFGS: 298 15:33:37 -125.629354 0.390882 BFGS: 299 15:33:37 -125.643159 0.456831 BFGS: 300 15:33:37 -125.652421 0.409432 BFGS: 301 15:33:37 -125.664731 0.398329 BFGS: 302 15:33:37 -125.697187 0.505714 BFGS: 303 15:33:37 -125.714338 0.337884 BFGS: 304 15:33:37 -125.725492 0.179288 BFGS: 305 15:33:37 -125.728041 0.083949 BFGS: 306 15:33:37 -125.728815 0.074350 BFGS: 307 15:33:37 -125.729586 0.104643 BFGS: 308 15:33:37 -125.731323 0.150727 BFGS: 309 15:33:37 -125.735147 0.176888 BFGS: 310 15:33:37 -125.742071 0.230722 BFGS: 311 15:33:37 -125.749818 0.287652 BFGS: 312 15:33:37 -125.760379 0.324833 BFGS: 313 15:33:37 -125.774713 0.362549 BFGS: 314 15:33:38 -125.792860 0.385164 BFGS: 315 15:33:38 -125.813947 0.438007 BFGS: 316 15:33:38 -125.818515 0.983184 BFGS: 317 15:33:38 -125.847834 0.597350 BFGS: 318 15:33:38 -125.873192 0.516319 BFGS: 319 15:33:38 -125.899930 0.605258 BFGS: 320 15:33:38 -125.928059 0.644348 BFGS: 321 15:33:38 -125.956339 0.750548 BFGS: 322 15:33:38 -125.985034 0.812378 BFGS: 323 15:33:38 -126.014210 0.850601 BFGS: 324 15:33:38 -126.042880 1.019756 BFGS: 325 15:33:38 -126.048882 2.064796 BFGS: 326 15:33:38 -126.108015 2.341908 BFGS: 327 15:33:39 -126.156691 2.428038 BFGS: 328 15:33:39 -126.476357 1.688297 BFGS: 329 15:33:39 -126.526515 1.784962 BFGS: 330 15:33:39 -126.633998 0.742766 BFGS: 331 15:33:39 -126.654938 0.720503 BFGS: 332 15:33:39 -126.675815 0.664783 BFGS: 333 15:33:39 -126.696765 0.578858 BFGS: 334 15:33:39 -126.713296 0.441594 BFGS: 335 15:33:39 -126.730928 0.401532 BFGS: 336 15:33:39 -126.754681 0.400108 BFGS: 337 15:33:39 -126.784417 0.471909 BFGS: 338 15:33:39 -126.804587 0.481835 BFGS: 339 15:33:39 -126.820118 0.467412 BFGS: 340 15:33:39 -126.840981 0.510888 BFGS: 341 15:33:40 -126.867090 0.532385 BFGS: 342 15:33:40 -126.894837 0.536458 BFGS: 343 15:33:40 -126.934282 0.672050 BFGS: 344 15:33:40 -126.972595 0.576891 BFGS: 345 15:33:40 -127.012915 0.597678 BFGS: 346 15:33:40 -127.025235 0.917543 BFGS: 347 15:33:40 -127.037204 0.686960 BFGS: 348 15:33:40 -127.059982 0.479412 BFGS: 349 15:33:40 -127.075372 0.461819 BFGS: 350 15:33:40 -127.081954 0.753833 BFGS: 351 15:33:40 -127.098590 0.376353 BFGS: 352 15:33:40 -127.107946 0.319761 BFGS: 353 15:33:40 -127.120108 0.364922 BFGS: 354 15:33:40 -127.131651 0.305661 BFGS: 355 15:33:40 -127.142579 0.329640 BFGS: 356 15:33:41 -127.152885 0.265438 BFGS: 357 15:33:41 -127.163019 0.257667 BFGS: 358 15:33:41 -127.172116 0.282856 BFGS: 359 15:33:41 -127.181049 0.313477 BFGS: 360 15:33:41 -127.189939 0.332614 BFGS: 361 15:33:41 -127.198986 0.345515 BFGS: 362 15:33:41 -127.208322 0.350059 BFGS: 363 15:33:41 -127.217973 0.349748 BFGS: 364 15:33:41 -127.227834 0.343922 BFGS: 365 15:33:41 -127.237864 0.352428 BFGS: 366 15:33:41 -127.247922 0.387227 BFGS: 367 15:33:41 -127.258066 0.418341 BFGS: 368 15:33:41 -127.268343 0.447368 BFGS: 369 15:33:41 -127.278642 0.471897 BFGS: 370 15:33:41 -127.289026 0.491985 BFGS: 371 15:33:41 -127.295655 0.508928 BFGS: 372 15:33:41 -127.310900 0.608003 BFGS: 373 15:33:41 -127.326187 0.614674 BFGS: 374 15:33:41 -127.348366 0.676976 BFGS: 375 15:33:41 -127.355834 0.513047 BFGS: 376 15:33:41 -127.372575 0.515431 BFGS: 377 15:33:41 -127.392376 0.379916 BFGS: 378 15:33:41 -127.403473 0.359997 BFGS: 379 15:33:41 -127.418106 0.469836 BFGS: 380 15:33:42 -127.430107 0.323842 BFGS: 381 15:33:42 -127.439472 0.285458 BFGS: 382 15:33:42 -127.459503 0.227458 BFGS: 383 15:33:42 -127.457668 0.534738 BFGS: 384 15:33:42 -127.465937 0.370836 BFGS: 385 15:33:42 -127.464951 0.254607 BFGS: 386 15:33:42 -127.471218 0.177417 BFGS: 387 15:33:42 -127.472768 0.280113 BFGS: 388 15:33:42 -127.475169 0.118865 BFGS: 389 15:33:42 -127.475715 0.094058 BFGS: 390 15:33:42 -127.476248 0.091058 BFGS: 391 15:33:42 -127.477066 0.095745 BFGS: 392 15:33:42 -127.477296 0.128177 BFGS: 393 15:33:42 -127.477798 0.088694 BFGS: 394 15:33:42 -127.477971 0.086426 BFGS: 395 15:33:42 -127.478082 0.084028 BFGS: 396 15:33:42 -127.478241 0.079575 BFGS: 397 15:33:42 -127.478361 0.077588 BFGS: 398 15:33:42 -127.478562 0.077402 BFGS: 399 15:33:42 -127.478671 0.078913 BFGS: 400 15:33:42 -127.478799 0.083183 BFGS: 401 15:33:42 -127.478896 0.085476 BFGS: 402 15:33:42 -127.479049 0.088547 BFGS: 403 15:33:42 -127.479261 0.088996 BFGS: 404 15:33:42 -127.479643 0.087135 BFGS: 405 15:33:43 -127.480281 0.079841 BFGS: 406 15:33:43 -127.481376 0.082867 BFGS: 407 15:33:43 -127.483090 0.102026 BFGS: 408 15:33:43 -127.485056 0.124627 BFGS: 409 15:33:43 -127.487167 0.138176 BFGS: 410 15:33:43 -127.489372 0.143958 BFGS: 411 15:33:43 -127.491613 0.148154 BFGS: 412 15:33:43 -127.493840 0.151823 BFGS: 413 15:33:43 -127.496009 0.149822 BFGS: 414 15:33:43 -127.498076 0.143025 BFGS: 415 15:33:43 -127.499997 0.132047 BFGS: 416 15:33:43 -127.501730 0.117428 BFGS: 417 15:33:43 -127.503233 0.099553 BFGS: 418 15:33:43 -127.504467 0.078708 BFGS: 419 15:33:43 -127.505395 0.055012 BFGS: 420 15:33:43 -127.505978 0.028557 BFGS: 421 15:33:43 -127.506171 0.013948 BFGS: 422 15:33:43 -127.506189 0.011320 BFGS: 423 15:33:43 -127.506233 0.013283 BFGS: 424 15:33:43 -127.506244 0.013280 BFGS: 425 15:33:43 -127.506253 0.006176 BFGS: 426 15:33:43 -127.506256 0.002977 BFGS: 427 15:33:43 -127.506257 0.002598 BFGS: 428 15:33:43 -127.506257 0.001642 BFGS: 429 15:33:43 -127.506258 0.000937 BFGS: 430 15:33:44 -127.506258 0.000793 BFGS: 431 15:33:44 -127.506258 0.000475 BFGS: 432 15:33:44 -127.506258 0.000129 BFGS: 433 15:33:44 -127.506258 0.000017 BFGS: 434 15:33:44 -127.506258 0.000009 BFGS: 435 15:33:44 -127.506258 0.000003 BFGS: 436 15:33:44 -127.506258 0.000001 BFGS: 437 15:33:44 -127.506258 0.000000 BFGS: 438 15:33:44 -127.506258 0.000000 BFGS: 439 15:33:44 -127.506258 0.000000 BFGS: 440 15:33:44 -127.506258 0.000000 BFGS: 441 15:33:44 -127.506258 0.000000 BFGS: 442 15:33:44 -127.506258 0.000000 BFGS: 443 15:33:44 -127.506258 0.000000 Minimization converged after 443 steps. Maximum force component: 4.709448158052649e-09 eV/Angstrom Maximum stress component: 1.3045103998202147e-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 = [[0.53411611 0.22915373 0.33327433] [0.46588389 0.72915373 0.16672567] [0.46588389 0.77084627 0.66672567] [0.53411611 0.27084627 0.83327433] [0.05515566 0.09197609 0.13654842] [0.94484434 0.59197609 0.36345158] [0.94484434 0.90802391 0.86345158] [0.05515566 0.40802391 0.63654842] [0.70216241 0.08926257 0.88897171] [0.29783759 0.58926257 0.61102829] [0.29783759 0.91073743 0.11102829] [0.70216241 0.41073743 0.38897171] [0.1695412 0.21570482 0.90863169] [0.8304588 0.71570482 0.59136831] [0.8304588 0.78429518 0.09136831] [0.1695412 0.28429518 0.40863169] [0.19353381 0.28764047 0.15811367] [0.80646619 0.78764047 0.34188633] [0.80646619 0.71235953 0.84188633] [0.19353381 0.21235953 0.65811367] [0.45785536 0.09452292 0.15924635] [0.54214464 0.59452292 0.34075365] [0.54214464 0.90547708 0.84075365] [0.45785536 0.40547708 0.65924635] [0.94697524 0.27361024 0.86670625] [0.05302476 0.77361024 0.63329375] [0.05302476 0.72638976 0.13329375] [0.94697524 0.22638976 0.36670625] [0.75885785 0.07521944 0.78911067] [0.24114215 0.57521944 0.71088933] [0.24114215 0.92478056 0.21088933] [0.75885785 0.42478056 0.28911067]] cellpar = Cell([[13.001982155851374, -2.043522933110432e-17, -0.44530990788040836], [-2.6413818680902305e-17, 11.13987886837238, 9.420243325528903e-19], [-14.341384000948482, 1.7666042432464096e-17, 9.329660860096107]]) forces = [[ 1.88117951e-10 3.75692135e-10 3.08099672e-09] [-1.88117951e-10 3.75692135e-10 -3.08099672e-09] [-1.88117951e-10 -3.75692135e-10 -3.08099672e-09] [ 1.88117951e-10 -3.75692135e-10 3.08099672e-09] [-4.70944816e-09 -9.31141176e-10 3.09640033e-09] [ 4.70944816e-09 -9.31141176e-10 -3.09640033e-09] [ 4.70944816e-09 9.31141176e-10 -3.09640033e-09] [-4.70944816e-09 9.31141176e-10 3.09640033e-09] [-2.23493980e-09 1.05930770e-09 8.77408958e-10] [ 2.23493980e-09 1.05930770e-09 -8.77408958e-10] [ 2.23493980e-09 -1.05930770e-09 -8.77408958e-10] [-2.23493980e-09 -1.05930770e-09 8.77408958e-10] [-2.47115487e-09 -2.96577891e-09 -1.10972759e-10] [ 2.47115487e-09 -2.96577891e-09 1.10972759e-10] [ 2.47115487e-09 2.96577891e-09 1.10972759e-10] [-2.47115487e-09 2.96577891e-09 -1.10972759e-10] [-3.39598749e-09 -3.70827198e-09 -6.93823578e-10] [ 3.39598749e-09 -3.70827198e-09 6.93823578e-10] [ 3.39598749e-09 3.70827198e-09 6.93823578e-10] [-3.39598749e-09 3.70827198e-09 -6.93823578e-10] [ 3.96157701e-09 -2.38321703e-09 3.54283561e-10] [-3.96157701e-09 -2.38321703e-09 -3.54283561e-10] [-3.96157701e-09 2.38321703e-09 -3.54283561e-10] [ 3.96157701e-09 2.38321703e-09 3.54283561e-10] [ 1.35768560e-10 -4.21674588e-09 -5.82510335e-10] [-1.35768560e-10 -4.21674588e-09 5.82510335e-10] [-1.35768560e-10 4.21674588e-09 5.82510335e-10] [ 1.35768560e-10 4.21674588e-09 -5.82510335e-10] [-7.51989623e-10 -2.91277924e-09 1.32055843e-09] [ 7.51989623e-10 -2.91277924e-09 -1.32055843e-09] [ 7.51989623e-10 2.91277924e-09 -1.32055843e-09] [-7.51989623e-10 2.91277924e-09 1.32055843e-09]] stress = [-2.24847810e-11 1.30451040e-10 -1.48153700e-11 -9.34540448e-29 1.95128026e-11 -2.21838406e-28] energy per atom = -3.9845705555014486 =============================================== ==== 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 15:33:46 -84.062280 2.181645 BFGS: 1 15:33:47 -85.540176 2.642597 BFGS: 2 15:33:47 -87.484942 3.176100 BFGS: 3 15:33:47 -90.090971 4.005301 BFGS: 4 15:33:47 -91.835143 3.589305 BFGS: 5 15:33:47 -93.418125 2.866828 BFGS: 6 15:33:47 -94.268178 2.350343 BFGS: 7 15:33:47 -95.135472 1.857007 BFGS: 8 15:33:47 -95.924686 1.807992 BFGS: 9 15:33:47 -96.659595 1.777665 BFGS: 10 15:33:47 -97.339452 1.745487 BFGS: 11 15:33:47 -97.976423 1.713325 BFGS: 12 15:33:48 -98.575735 1.683440 BFGS: 13 15:33:48 -99.143461 1.653636 BFGS: 14 15:33:48 -99.682374 1.622148 BFGS: 15 15:33:48 -100.193421 1.586771 BFGS: 16 15:33:48 -100.675732 1.545504 BFGS: 17 15:33:48 -101.127384 1.496508 BFGS: 18 15:33:48 -101.545929 1.438511 BFGS: 19 15:33:48 -101.929351 1.371148 BFGS: 20 15:33:48 -102.277287 1.295548 BFGS: 21 15:33:48 -102.592517 1.214831 BFGS: 22 15:33:48 -102.881957 1.134239 BFGS: 23 15:33:48 -103.144714 1.109055 BFGS: 24 15:33:49 -103.384357 1.159130 BFGS: 25 15:33:49 -103.612602 1.190082 BFGS: 26 15:33:49 -103.835003 1.203049 BFGS: 27 15:33:49 -104.053625 1.201518 BFGS: 28 15:33:49 -104.250452 1.189770 BFGS: 29 15:33:49 -104.451581 1.100825 BFGS: 30 15:33:49 -104.640424 1.136272 BFGS: 31 15:33:49 -104.844795 1.252770 BFGS: 32 15:33:49 -105.063392 1.223000 BFGS: 33 15:33:49 -105.281201 1.160934 BFGS: 34 15:33:49 -105.493215 1.158818 BFGS: 35 15:33:49 -105.693834 1.095557 BFGS: 36 15:33:49 -105.893110 1.069182 BFGS: 37 15:33:49 -106.082959 1.031795 BFGS: 38 15:33:49 -106.266324 0.998937 BFGS: 39 15:33:49 -106.441765 0.963874 BFGS: 40 15:33:49 -106.612174 0.933184 BFGS: 41 15:33:49 -106.771836 0.902175 BFGS: 42 15:33:49 -106.946294 0.870524 BFGS: 43 15:33:50 -107.146623 0.985439 BFGS: 44 15:33:50 -107.341660 1.107397 BFGS: 45 15:33:50 -107.531653 1.182501 BFGS: 46 15:33:50 -107.717650 1.239945 BFGS: 47 15:33:50 -107.910687 1.263000 BFGS: 48 15:33:50 -108.091150 1.303546 BFGS: 49 15:33:50 -108.275858 1.312147 BFGS: 50 15:33:50 -108.454196 1.335979 BFGS: 51 15:33:50 -108.633133 1.338815 BFGS: 52 15:33:50 -108.808235 1.347052 BFGS: 53 15:33:50 -108.982033 1.342269 BFGS: 54 15:33:50 -109.153906 1.330629 BFGS: 55 15:33:50 -109.322621 1.315034 BFGS: 56 15:33:50 -109.487836 1.296566 BFGS: 57 15:33:50 -109.649446 1.273784 BFGS: 58 15:33:50 -109.807138 1.264188 BFGS: 59 15:33:50 -109.961201 1.257853 BFGS: 60 15:33:50 -110.035513 1.777969 BFGS: 61 15:33:50 -110.180934 1.402278 BFGS: 62 15:33:50 -110.434376 1.246998 BFGS: 63 15:33:50 -110.664984 1.271099 BFGS: 64 15:33:50 -110.854356 1.269232 BFGS: 65 15:33:50 -111.024486 1.259414 BFGS: 66 15:33:50 -111.179904 1.202680 BFGS: 67 15:33:50 -111.326575 1.203071 BFGS: 68 15:33:50 -111.471025 1.190704 BFGS: 69 15:33:50 -111.601985 1.156583 BFGS: 70 15:33:51 -111.726739 1.083554 BFGS: 71 15:33:51 -111.840046 1.007808 BFGS: 72 15:33:51 -111.945188 0.918833 BFGS: 73 15:33:51 -112.039165 0.837383 BFGS: 74 15:33:51 -112.090710 1.230063 BFGS: 75 15:33:51 -112.196415 0.852028 BFGS: 76 15:33:51 -112.279438 0.745471 BFGS: 77 15:33:51 -112.334009 0.755589 BFGS: 78 15:33:51 -112.429721 0.861764 BFGS: 79 15:33:51 -112.505050 0.790948 BFGS: 80 15:33:51 -112.549551 0.737303 BFGS: 81 15:33:51 -112.597542 0.600657 BFGS: 82 15:33:51 -112.650550 0.529733 BFGS: 83 15:33:51 -112.692150 0.633971 BFGS: 84 15:33:51 -112.742393 0.654830 BFGS: 85 15:33:51 -112.775750 0.642498 BFGS: 86 15:33:51 -112.800268 0.459299 BFGS: 87 15:33:51 -112.824002 0.495286 BFGS: 88 15:33:51 -112.855840 0.435600 BFGS: 89 15:33:51 -112.885067 0.466733 BFGS: 90 15:33:51 -112.913616 0.513159 BFGS: 91 15:33:51 -112.942010 0.541632 BFGS: 92 15:33:51 -112.969911 0.551988 BFGS: 93 15:33:51 -112.997139 0.551296 BFGS: 94 15:33:51 -113.023587 0.543672 BFGS: 95 15:33:51 -113.049220 0.531637 BFGS: 96 15:33:51 -113.074043 0.516781 BFGS: 97 15:33:51 -113.098088 0.500148 BFGS: 98 15:33:51 -113.121399 0.482444 BFGS: 99 15:33:51 -113.144029 0.464160 BFGS: 100 15:33:51 -113.166032 0.445650 BFGS: 101 15:33:52 -113.187463 0.427177 BFGS: 102 15:33:52 -113.208378 0.408946 BFGS: 103 15:33:52 -113.228828 0.391120 BFGS: 104 15:33:52 -113.248863 0.373832 BFGS: 105 15:33:52 -113.268533 0.357200 BFGS: 106 15:33:52 -113.287882 0.341324 BFGS: 107 15:33:52 -113.306954 0.335909 BFGS: 108 15:33:52 -113.325788 0.334114 BFGS: 109 15:33:52 -113.344422 0.331849 BFGS: 110 15:33:52 -113.362890 0.329162 BFGS: 111 15:33:52 -113.381225 0.326099 BFGS: 112 15:33:52 -113.398963 0.298483 BFGS: 113 15:33:52 -113.417943 0.305465 BFGS: 114 15:33:52 -113.443413 0.378262 BFGS: 115 15:33:52 -113.465906 0.452590 BFGS: 116 15:33:52 -113.485293 0.470459 BFGS: 117 15:33:52 -113.504808 0.459574 BFGS: 118 15:33:52 -113.524647 0.436163 BFGS: 119 15:33:52 -113.544391 0.436872 BFGS: 120 15:33:52 -113.563981 0.441637 BFGS: 121 15:33:52 -113.583359 0.440706 BFGS: 122 15:33:52 -113.602535 0.439111 BFGS: 123 15:33:52 -113.621518 0.438441 BFGS: 124 15:33:52 -113.640317 0.439070 BFGS: 125 15:33:52 -113.658944 0.448428 BFGS: 126 15:33:52 -113.677409 0.456633 BFGS: 127 15:33:52 -113.695725 0.462553 BFGS: 128 15:33:53 -113.713905 0.466524 BFGS: 129 15:33:53 -113.731964 0.468811 BFGS: 130 15:33:53 -113.749917 0.469627 BFGS: 131 15:33:53 -113.767782 0.469140 BFGS: 132 15:33:53 -113.785576 0.473844 BFGS: 133 15:33:53 -113.803315 0.479894 BFGS: 134 15:33:53 -113.821017 0.486056 BFGS: 135 15:33:53 -113.838700 0.492283 BFGS: 136 15:33:53 -113.856379 0.498535 BFGS: 137 15:33:53 -113.874072 0.504775 BFGS: 138 15:33:53 -113.891796 0.510968 BFGS: 139 15:33:53 -113.909565 0.517082 BFGS: 140 15:33:53 -113.927395 0.523087 BFGS: 141 15:33:53 -113.945302 0.528952 BFGS: 142 15:33:53 -113.963974 0.563750 BFGS: 143 15:33:53 -113.987774 0.605581 BFGS: 144 15:33:53 -114.019661 0.659446 BFGS: 145 15:33:53 -114.061315 0.729742 BFGS: 146 15:33:53 -114.115404 0.828911 BFGS: 147 15:33:53 -114.186562 0.976011 BFGS: 148 15:33:53 -114.282587 1.126409 BFGS: 149 15:33:53 -114.407294 1.237299 BFGS: 150 15:33:53 -114.555061 1.239500 BFGS: 151 15:33:53 -114.707052 1.091793 BFGS: 152 15:33:53 -114.842634 0.845432 BFGS: 153 15:33:53 -114.952885 0.828891 BFGS: 154 15:33:53 -115.055155 0.851672 BFGS: 155 15:33:54 -115.159214 0.918046 BFGS: 156 15:33:54 -115.258930 0.918086 BFGS: 157 15:33:54 -115.356075 0.890327 BFGS: 158 15:33:54 -115.461576 0.901310 BFGS: 159 15:33:54 -115.568609 0.915563 BFGS: 160 15:33:54 -115.679448 0.928384 BFGS: 161 15:33:54 -115.793632 0.944994 BFGS: 162 15:33:54 -115.906934 0.839742 BFGS: 163 15:33:54 -116.015586 0.925138 BFGS: 164 15:33:54 -116.127769 1.004810 BFGS: 165 15:33:54 -116.240413 1.092674 BFGS: 166 15:33:54 -116.354280 1.179833 BFGS: 167 15:33:54 -116.470121 1.267611 BFGS: 168 15:33:54 -116.589084 1.349999 BFGS: 169 15:33:54 -116.712199 1.425381 BFGS: 170 15:33:54 -116.794746 1.766910 BFGS: 171 15:33:54 -116.852953 2.105190 BFGS: 172 15:33:54 -116.925872 1.609402 BFGS: 173 15:33:54 -117.017755 1.612146 BFGS: 174 15:33:54 -117.102780 1.516898 BFGS: 175 15:33:54 -117.175451 1.473038 BFGS: 176 15:33:54 -117.248235 1.368673 BFGS: 177 15:33:54 -117.315185 1.327661 BFGS: 178 15:33:54 -117.380244 1.261606 BFGS: 179 15:33:54 -117.441721 1.217440 BFGS: 180 15:33:54 -117.499239 1.158977 BFGS: 181 15:33:54 -117.555982 1.090788 BFGS: 182 15:33:54 -117.608637 1.033680 BFGS: 183 15:33:54 -117.660251 0.979755 BFGS: 184 15:33:54 -117.711271 0.928766 BFGS: 185 15:33:55 -117.763457 0.882648 BFGS: 186 15:33:55 -117.816193 0.844582 BFGS: 187 15:33:55 -117.869454 0.809285 BFGS: 188 15:33:55 -117.922973 0.776849 BFGS: 189 15:33:55 -117.976617 0.745651 BFGS: 190 15:33:55 -118.030255 0.727780 BFGS: 191 15:33:55 -118.083840 0.720577 BFGS: 192 15:33:55 -118.137329 0.710784 BFGS: 193 15:33:55 -118.190617 0.661714 BFGS: 194 15:33:55 -118.239852 0.601334 BFGS: 195 15:33:55 -118.283551 0.569655 BFGS: 196 15:33:55 -118.323277 0.542657 BFGS: 197 15:33:55 -118.360641 0.523193 BFGS: 198 15:33:55 -118.396136 0.528616 BFGS: 199 15:33:55 -118.430166 0.549274 BFGS: 200 15:33:55 -118.462982 0.598533 BFGS: 201 15:33:55 -118.495119 0.644330 BFGS: 202 15:33:55 -118.526831 0.685477 BFGS: 203 15:33:55 -118.558453 0.723541 BFGS: 204 15:33:55 -118.590146 0.737755 BFGS: 205 15:33:55 -118.620461 0.664522 BFGS: 206 15:33:55 -118.648935 0.627623 BFGS: 207 15:33:55 -118.676732 0.624238 BFGS: 208 15:33:56 -118.704348 0.636533 BFGS: 209 15:33:56 -118.732141 0.645971 BFGS: 210 15:33:56 -118.760354 0.657374 BFGS: 211 15:33:56 -118.789281 0.665575 BFGS: 212 15:33:56 -118.819063 0.674641 BFGS: 213 15:33:56 -118.849809 0.682337 BFGS: 214 15:33:56 -118.881443 0.688954 BFGS: 215 15:33:56 -118.918860 0.678280 BFGS: 216 15:33:56 -118.954206 0.691195 BFGS: 217 15:33:56 -118.991303 0.682265 BFGS: 218 15:33:56 -119.026760 0.681624 BFGS: 219 15:33:56 -119.060674 0.677903 BFGS: 220 15:33:56 -119.092788 0.676309 BFGS: 221 15:33:56 -119.123076 0.663981 BFGS: 222 15:33:56 -119.151472 0.644847 BFGS: 223 15:33:56 -119.177925 0.615692 BFGS: 224 15:33:56 -119.202455 0.578815 BFGS: 225 15:33:56 -119.225137 0.530693 BFGS: 226 15:33:56 -119.246139 0.471072 BFGS: 227 15:33:56 -119.265628 0.399260 BFGS: 228 15:33:56 -119.283883 0.372566 BFGS: 229 15:33:56 -119.301320 0.322738 BFGS: 230 15:33:56 -119.317751 0.230965 BFGS: 231 15:33:56 -119.328654 0.184969 BFGS: 232 15:33:56 -119.340123 0.140772 BFGS: 233 15:33:56 -119.344625 0.153682 BFGS: 234 15:33:56 -119.347535 0.175545 BFGS: 235 15:33:56 -119.350093 0.172137 BFGS: 236 15:33:56 -119.353530 0.171073 BFGS: 237 15:33:56 -119.354635 0.165748 BFGS: 238 15:33:56 -119.355616 0.162405 BFGS: 239 15:33:56 -119.356301 0.162433 BFGS: 240 15:33:56 -119.357148 0.165789 BFGS: 241 15:33:56 -119.358034 0.175410 BFGS: 242 15:33:56 -119.359038 0.177521 BFGS: 243 15:33:56 -119.360048 0.177947 BFGS: 244 15:33:56 -119.361020 0.168632 BFGS: 245 15:33:56 -119.361934 0.162644 BFGS: 246 15:33:57 -119.362829 0.151460 BFGS: 247 15:33:57 -119.363707 0.145769 BFGS: 248 15:33:57 -119.364572 0.141921 BFGS: 249 15:33:57 -119.365611 0.148714 BFGS: 250 15:33:57 -119.367245 0.154639 BFGS: 251 15:33:57 -119.369912 0.159508 BFGS: 252 15:33:57 -119.373003 0.153246 BFGS: 253 15:33:57 -119.377751 0.159487 BFGS: 254 15:33:57 -119.381881 0.181365 BFGS: 255 15:33:57 -119.387396 0.204460 BFGS: 256 15:33:57 -119.394664 0.210775 BFGS: 257 15:33:57 -119.395143 0.385446 BFGS: 258 15:33:57 -119.404336 0.204847 BFGS: 259 15:33:57 -119.407523 0.150038 BFGS: 260 15:33:57 -119.409780 0.116746 BFGS: 261 15:33:57 -119.411441 0.141202 BFGS: 262 15:33:57 -119.414137 0.150380 BFGS: 263 15:33:57 -119.417326 0.145163 BFGS: 264 15:33:57 -119.420529 0.164832 BFGS: 265 15:33:57 -119.423191 0.141320 BFGS: 266 15:33:57 -119.425684 0.108140 BFGS: 267 15:33:57 -119.428216 0.118453 BFGS: 268 15:33:57 -119.430439 0.097070 BFGS: 269 15:33:57 -119.431914 0.063903 BFGS: 270 15:33:57 -119.432911 0.072991 BFGS: 271 15:33:57 -119.433815 0.071841 BFGS: 272 15:33:57 -119.434830 0.069885 BFGS: 273 15:33:57 -119.436110 0.096832 BFGS: 274 15:33:57 -119.438832 0.125922 BFGS: 275 15:33:57 -119.442144 0.129595 BFGS: 276 15:33:58 -119.441331 0.254525 BFGS: 277 15:33:58 -119.446357 0.101789 BFGS: 278 15:33:58 -119.448211 0.074337 BFGS: 279 15:33:58 -119.449240 0.065205 BFGS: 280 15:33:58 -119.448252 0.122435 BFGS: 281 15:33:58 -119.450560 0.082614 BFGS: 282 15:33:58 -119.451737 0.064325 BFGS: 283 15:33:58 -119.452623 0.146636 BFGS: 284 15:33:58 -119.455207 0.067517 BFGS: 285 15:33:58 -119.456621 0.075228 BFGS: 286 15:33:58 -119.457393 0.055417 BFGS: 287 15:33:58 -119.457771 0.032159 BFGS: 288 15:33:58 -119.457998 0.032625 BFGS: 289 15:33:58 -119.458145 0.023795 BFGS: 290 15:33:58 -119.458205 0.012776 BFGS: 291 15:33:58 -119.458241 0.011233 BFGS: 292 15:33:58 -119.458272 0.011447 BFGS: 293 15:33:58 -119.458295 0.009620 BFGS: 294 15:33:58 -119.458303 0.004088 BFGS: 295 15:33:58 -119.458304 0.001839 BFGS: 296 15:33:58 -119.458304 0.001823 BFGS: 297 15:33:58 -119.458305 0.002068 BFGS: 298 15:33:58 -119.458307 0.002179 BFGS: 299 15:33:58 -119.458310 0.002755 BFGS: 300 15:33:58 -119.458313 0.002176 BFGS: 301 15:33:58 -119.458314 0.001140 BFGS: 302 15:33:58 -119.458314 0.000368 BFGS: 303 15:33:58 -119.458314 0.000117 BFGS: 304 15:33:58 -119.458314 0.000049 BFGS: 305 15:33:58 -119.458314 0.000010 BFGS: 306 15:33:58 -119.458314 0.000005 BFGS: 307 15:33:58 -119.458314 0.000002 BFGS: 308 15:33:58 -119.458314 0.000000 BFGS: 309 15:33:58 -119.458314 0.000000 BFGS: 310 15:33:58 -119.458314 0.000000 BFGS: 311 15:33:58 -119.458314 0.000000 BFGS: 312 15:33:58 -119.458314 0.000000 Minimization converged after 312 steps. Maximum force component: 7.752234465474572e-09 eV/Angstrom Maximum stress component: 1.3211228169988337e-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 = [[0.69555939 0.54508167 0.27449461] [0.30444061 0.04508167 0.22550539] [0.30444061 0.45491833 0.72550539] [0.69555939 0.95491833 0.77449461] [0.60177365 0.31654621 0.3659704 ] [0.39822635 0.81654621 0.1340296 ] [0.39822635 0.68345379 0.6340296 ] [0.60177365 0.18345379 0.8659704 ] [0.6634274 0.30873023 0.52627888] [0.3365726 0.80873023 0.97372112] [0.3365726 0.69126977 0.47372112] [0.6634274 0.19126977 0.02627888] [0.89110345 0.02722792 0.70086678] [0.10889655 0.52722792 0.79913322] [0.10889655 0.97277208 0.29913322] [0.89110345 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([[11.076059645940365, -1.9565347682949003e-17, 0.9497878902510483], [-1.1517269741536162e-17, 7.805415745863451, 3.932742052926397e-17], [-0.2721011879834749, 3.640503283299988e-17, 14.35428344267884]]) forces = [[ 3.48786304e-09 6.27470430e-10 1.89416226e-09] [-3.48786304e-09 6.27470430e-10 -1.89416226e-09] [-3.48786304e-09 -6.27470430e-10 -1.89416226e-09] [ 3.48786304e-09 -6.27470430e-10 1.89416226e-09] [ 1.80522315e-09 -5.93612140e-10 1.24370296e-09] [-1.80522315e-09 -5.93612140e-10 -1.24370296e-09] [-1.80522315e-09 5.93612140e-10 -1.24370296e-09] [ 1.80522315e-09 5.93612140e-10 1.24370296e-09] [-5.83062999e-10 1.13119949e-09 -1.33984802e-09] [ 5.83062999e-10 1.13119949e-09 1.33984802e-09] [ 5.83062999e-10 -1.13119949e-09 1.33984802e-09] [-5.83062999e-10 -1.13119949e-09 -1.33984802e-09] [ 1.47190946e-09 2.02875210e-09 2.89744168e-09] [-1.47190946e-09 2.02875210e-09 -2.89744168e-09] [-1.47190946e-09 -2.02875210e-09 -2.89744168e-09] [ 1.47190946e-09 -2.02875210e-09 2.89744168e-09] [ 2.12473231e-09 6.97631207e-09 1.80227099e-09] [-2.12473231e-09 6.97631207e-09 -1.80227099e-09] [-2.12473231e-09 -6.97631207e-09 -1.80227099e-09] [ 2.12473231e-09 -6.97631207e-09 1.80227099e-09] [ 1.44032637e-09 -1.54605589e-09 -1.62465315e-09] [-1.44032637e-09 -1.54605589e-09 1.62465315e-09] [-1.44032637e-09 1.54605589e-09 1.62465315e-09] [ 1.44032637e-09 1.54605589e-09 -1.62465315e-09] [-5.14049090e-11 -2.47482475e-09 -7.76225292e-10] [ 5.14049090e-11 -2.47482475e-09 7.76225292e-10] [ 5.14049090e-11 2.47482475e-09 7.76225292e-10] [-5.14049090e-11 2.47482475e-09 -7.76225292e-10] [ 1.71158054e-09 -7.75223447e-09 -1.60643184e-09] [-1.71158054e-09 -7.75223447e-09 1.60643184e-09] [-1.71158054e-09 7.75223447e-09 1.60643184e-09] [ 1.71158054e-09 7.75223447e-09 -1.60643184e-09]] stress = [6.92965843e-11 1.32112282e-10 2.57715097e-11 2.93730608e-26 2.47382397e-11 8.09704730e-30] energy per atom = -3.73307231125865 =============================================== ==== 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 15:34:03 -83.880161 2.560505 BFGS: 1 15:34:03 -85.857128 3.508996 BFGS: 2 15:34:03 -88.326336 4.126549 BFGS: 3 15:34:03 -90.388607 3.716369 BFGS: 4 15:34:03 -92.240052 3.267558 BFGS: 5 15:34:03 -93.348273 2.481196 BFGS: 6 15:34:03 -94.393053 2.037875 BFGS: 7 15:34:03 -95.516538 2.015234 BFGS: 8 15:34:04 -96.533676 2.250990 BFGS: 9 15:34:04 -97.537605 2.328880 BFGS: 10 15:34:04 -98.501879 2.342553 BFGS: 11 15:34:04 -99.061806 3.619446 BFGS: 12 15:34:04 -99.900913 3.640225 BFGS: 13 15:34:04 -100.685606 3.564187 BFGS: 14 15:34:04 -101.449240 3.461276 BFGS: 15 15:34:04 -102.179492 3.336113 BFGS: 16 15:34:04 -102.925315 2.869274 BFGS: 17 15:34:04 -103.673915 2.771745 BFGS: 18 15:34:04 -104.301660 2.866350 BFGS: 19 15:34:04 -105.010105 2.910472 BFGS: 20 15:34:04 -105.609245 2.899805 BFGS: 21 15:34:04 -106.219925 2.832017 BFGS: 22 15:34:04 -106.828944 2.643482 BFGS: 23 15:34:04 -107.407572 2.397707 BFGS: 24 15:34:04 -107.814930 2.635941 BFGS: 25 15:34:04 -108.341638 2.491872 BFGS: 26 15:34:04 -108.885735 2.161267 BFGS: 27 15:34:04 -109.513310 1.895971 BFGS: 28 15:34:04 -110.008402 1.758608 BFGS: 29 15:34:04 -110.418378 1.538653 BFGS: 30 15:34:04 -110.885489 1.724145 BFGS: 31 15:34:04 -111.311950 1.556084 BFGS: 32 15:34:04 -111.651607 1.394788 BFGS: 33 15:34:04 -111.924929 1.810060 BFGS: 34 15:34:04 -112.226855 1.418937 BFGS: 35 15:34:05 -112.468162 1.348955 BFGS: 36 15:34:05 -112.678769 1.342644 BFGS: 37 15:34:05 -112.927418 1.065992 BFGS: 38 15:34:05 -113.126804 1.101256 BFGS: 39 15:34:05 -113.327879 1.137820 BFGS: 40 15:34:05 -113.411276 1.350547 BFGS: 41 15:34:05 -113.660919 1.151613 BFGS: 42 15:34:05 -113.881231 0.883866 BFGS: 43 15:34:05 -114.052126 0.665246 BFGS: 44 15:34:05 -114.157307 0.762536 BFGS: 45 15:34:05 -114.241541 0.918385 BFGS: 46 15:34:05 -114.342394 0.949255 BFGS: 47 15:34:05 -114.434526 0.966251 BFGS: 48 15:34:05 -114.521853 0.928901 BFGS: 49 15:34:05 -114.607006 0.863195 BFGS: 50 15:34:05 -114.688529 0.851991 BFGS: 51 15:34:05 -114.769514 0.902934 BFGS: 52 15:34:05 -114.850233 0.962882 BFGS: 53 15:34:05 -114.930838 1.031726 BFGS: 54 15:34:05 -115.010990 1.108833 BFGS: 55 15:34:05 -115.090669 1.190406 BFGS: 56 15:34:05 -115.170120 1.253761 BFGS: 57 15:34:05 -115.249526 1.315804 BFGS: 58 15:34:05 -115.328686 1.373025 BFGS: 59 15:34:05 -115.407866 1.421307 BFGS: 60 15:34:05 -115.487015 1.456510 BFGS: 61 15:34:05 -115.565927 1.476097 BFGS: 62 15:34:06 -115.643540 1.414016 BFGS: 63 15:34:06 -115.677891 1.667494 BFGS: 64 15:34:06 -115.792483 1.163438 BFGS: 65 15:34:06 -115.888266 1.366494 BFGS: 66 15:34:06 -115.970935 1.462281 BFGS: 67 15:34:06 -116.046750 1.522510 BFGS: 68 15:34:06 -116.118607 1.567382 BFGS: 69 15:34:06 -116.187873 1.609905 BFGS: 70 15:34:06 -116.256463 1.646873 BFGS: 71 15:34:06 -116.324949 1.683734 BFGS: 72 15:34:06 -116.393727 1.722366 BFGS: 73 15:34:06 -116.463014 1.763764 BFGS: 74 15:34:06 -116.532929 1.751947 BFGS: 75 15:34:06 -116.602956 1.744134 BFGS: 76 15:34:06 -116.669683 1.738282 BFGS: 77 15:34:06 -116.731598 1.776630 BFGS: 78 15:34:06 -116.792122 1.808451 BFGS: 79 15:34:06 -116.852414 1.830499 BFGS: 80 15:34:06 -116.912802 1.847488 BFGS: 81 15:34:06 -116.973112 1.861268 BFGS: 82 15:34:06 -117.032272 1.872620 BFGS: 83 15:34:06 -117.098234 1.869371 BFGS: 84 15:34:06 -117.164237 1.866151 BFGS: 85 15:34:06 -117.228785 1.863278 BFGS: 86 15:34:06 -117.292530 1.859903 BFGS: 87 15:34:06 -117.351590 1.855826 BFGS: 88 15:34:06 -117.443775 1.822609 BFGS: 89 15:34:06 -117.538567 1.790602 BFGS: 90 15:34:06 -117.634732 1.751404 BFGS: 91 15:34:06 -117.730097 1.708956 BFGS: 92 15:34:06 -117.822884 1.666271 BFGS: 93 15:34:06 -117.942439 1.625907 BFGS: 94 15:34:06 -118.089883 1.580445 BFGS: 95 15:34:06 -118.197341 1.581740 BFGS: 96 15:34:06 -118.334738 1.559109 BFGS: 97 15:34:06 -118.442394 1.568645 BFGS: 98 15:34:06 -118.549003 1.565390 BFGS: 99 15:34:06 -118.648561 1.358611 BFGS: 100 15:34:06 -118.736487 1.467882 BFGS: 101 15:34:06 -118.815980 1.570297 BFGS: 102 15:34:06 -118.891042 1.661789 BFGS: 103 15:34:06 -118.964670 1.743662 BFGS: 104 15:34:06 -119.038670 1.817907 BFGS: 105 15:34:06 -119.108124 1.700239 BFGS: 106 15:34:06 -119.177700 1.627037 BFGS: 107 15:34:06 -119.250942 1.579906 BFGS: 108 15:34:06 -119.327953 1.541600 BFGS: 109 15:34:06 -119.409277 1.473265 BFGS: 110 15:34:06 -119.514000 1.390999 BFGS: 111 15:34:06 -119.641234 1.306768 BFGS: 112 15:34:06 -119.762870 1.244889 BFGS: 113 15:34:06 -119.882550 1.200202 BFGS: 114 15:34:06 -119.998030 1.211617 BFGS: 115 15:34:06 -120.112792 1.264793 BFGS: 116 15:34:06 -120.199509 1.379714 BFGS: 117 15:34:06 -120.328512 1.156200 BFGS: 118 15:34:06 -120.443715 1.307325 BFGS: 119 15:34:06 -120.535633 1.520229 BFGS: 120 15:34:06 -120.608988 1.619585 BFGS: 121 15:34:06 -120.674000 1.758183 BFGS: 122 15:34:06 -120.735855 1.853107 BFGS: 123 15:34:06 -120.790074 1.870824 BFGS: 124 15:34:07 -120.862933 1.709455 BFGS: 125 15:34:07 -120.935003 1.656702 BFGS: 126 15:34:07 -121.016064 1.820282 BFGS: 127 15:34:07 -121.085774 1.785209 BFGS: 128 15:34:07 -121.152167 1.667782 BFGS: 129 15:34:07 -121.218473 1.478557 BFGS: 130 15:34:07 -121.284693 1.501714 BFGS: 131 15:34:07 -121.346083 1.638904 BFGS: 132 15:34:07 -121.403497 1.738440 BFGS: 133 15:34:07 -121.457938 1.746164 BFGS: 134 15:34:07 -121.490746 1.433586 BFGS: 135 15:34:07 -121.552579 1.591069 BFGS: 136 15:34:07 -121.630809 1.443370 BFGS: 137 15:34:07 -121.696709 1.446361 BFGS: 138 15:34:07 -121.736172 1.467992 BFGS: 139 15:34:07 -121.775936 1.360467 BFGS: 140 15:34:07 -121.798326 1.353272 BFGS: 141 15:34:07 -121.826252 1.395175 BFGS: 142 15:34:07 -121.854586 1.422990 BFGS: 143 15:34:07 -121.884613 1.447299 BFGS: 144 15:34:07 -121.915846 1.458070 BFGS: 145 15:34:07 -121.948428 1.451501 BFGS: 146 15:34:07 -121.952868 0.919845 BFGS: 147 15:34:07 -122.013251 1.137724 BFGS: 148 15:34:07 -122.052091 1.197328 BFGS: 149 15:34:07 -122.091788 1.174865 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BFGS: 450 15:34:15 -123.251128 0.065580 BFGS: 451 15:34:15 -123.251587 0.066074 BFGS: 452 15:34:15 -123.252038 0.067830 BFGS: 453 15:34:16 -123.252493 0.068066 BFGS: 454 15:34:16 -123.252937 0.070071 BFGS: 455 15:34:16 -123.253389 0.070005 BFGS: 456 15:34:16 -123.253828 0.072255 BFGS: 457 15:34:16 -123.253593 0.142418 BFGS: 458 15:34:16 -123.254235 0.036790 BFGS: 459 15:34:16 -123.254490 0.050046 BFGS: 460 15:34:16 -123.254802 0.039655 BFGS: 461 15:34:16 -123.255162 0.034076 BFGS: 462 15:34:16 -123.255741 0.042896 BFGS: 463 15:34:16 -123.255991 0.023602 BFGS: 464 15:34:16 -123.256138 0.034293 BFGS: 465 15:34:16 -123.256167 0.022942 BFGS: 466 15:34:16 -123.256225 0.013037 BFGS: 467 15:34:17 -123.256253 0.006930 BFGS: 468 15:34:17 -123.256105 0.060901 BFGS: 469 15:34:17 -123.256264 0.007560 BFGS: 470 15:34:17 -123.256269 0.003992 BFGS: 471 15:34:17 -123.256272 0.003946 BFGS: 472 15:34:17 -123.256274 0.003501 BFGS: 473 15:34:17 -123.256275 0.001627 BFGS: 474 15:34:17 -123.256276 0.001051 BFGS: 475 15:34:17 -123.256276 0.000868 BFGS: 476 15:34:17 -123.256276 0.000813 BFGS: 477 15:34:17 -123.256276 0.000439 BFGS: 478 15:34:17 -123.256276 0.000158 BFGS: 479 15:34:17 -123.256276 0.000045 BFGS: 480 15:34:17 -123.256276 0.000019 BFGS: 481 15:34:17 -123.256276 0.000006 BFGS: 482 15:34:17 -123.256276 0.000002 BFGS: 483 15:34:17 -123.256276 0.000001 BFGS: 484 15:34:17 -123.256276 0.000000 BFGS: 485 15:34:17 -123.256276 0.000000 BFGS: 486 15:34:18 -123.256276 0.000000 BFGS: 487 15:34:18 -123.256276 0.000000 BFGS: 488 15:34:18 -123.256276 0.000000 Minimization converged after 488 steps. Maximum force component: 6.42195533556711e-09 eV/Angstrom Maximum stress component: 3.3269413960961724e-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 = [[0.6519382 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([[8.360499838357601, 3.549988613839278e-17, 0.6787384108689194], [2.22607268851524e-17, 11.465833256826981, 4.41392931928734e-18], [2.4649066709009984, 1.1407783532554154e-17, 12.218389371718311]]) forces = [[-5.85878454e-10 -2.11600641e-09 -9.20090360e-10] [ 5.85878454e-10 -2.11600641e-09 9.20090360e-10] [ 5.85878454e-10 2.11600641e-09 9.20090360e-10] [-5.85878454e-10 2.11600641e-09 -9.20090360e-10] [ 1.29457672e-09 2.12696869e-09 3.19280021e-09] [-1.29457672e-09 2.12696869e-09 -3.19280021e-09] [-1.29457672e-09 -2.12696869e-09 -3.19280021e-09] [ 1.29457672e-09 -2.12696869e-09 3.19280021e-09] [-1.74669751e-09 -1.35129941e-09 -6.42195534e-09] [ 1.74669751e-09 -1.35129941e-09 6.42195534e-09] [ 1.74669751e-09 1.35129941e-09 6.42195534e-09] [-1.74669751e-09 1.35129941e-09 -6.42195534e-09] [-7.61005475e-10 -5.86083802e-10 1.12857199e-09] [ 7.61005475e-10 -5.86083802e-10 -1.12857199e-09] [ 7.61005475e-10 5.86083802e-10 -1.12857199e-09] [-7.61005475e-10 5.86083802e-10 1.12857199e-09] [ 2.23274437e-09 -7.99545038e-10 -2.83929530e-09] [-2.23274437e-09 -7.99545038e-10 2.83929530e-09] [-2.23274437e-09 7.99545038e-10 2.83929530e-09] [ 2.23274437e-09 7.99545038e-10 -2.83929530e-09] [-2.09807591e-10 1.01924985e-11 1.26565385e-09] [ 2.09807591e-10 1.01924985e-11 -1.26565385e-09] [ 2.09807591e-10 -1.01924985e-11 -1.26565385e-09] [-2.09807591e-10 -1.01924985e-11 1.26565385e-09] [ 8.88555679e-10 -9.12469308e-10 7.76663203e-10] [-8.88555679e-10 -9.12469308e-10 -7.76663203e-10] [-8.88555679e-10 9.12469308e-10 -7.76663203e-10] [ 8.88555679e-10 9.12469308e-10 7.76663203e-10] [ 1.46417680e-09 -1.18338027e-10 1.49042095e-10] [-1.46417680e-09 -1.18338027e-10 -1.49042095e-10] [-1.46417680e-09 1.18338027e-10 -1.49042095e-10] [ 1.46417680e-09 1.18338027e-10 1.49042095e-10]] stress = [-3.07049019e-11 1.88312351e-11 1.69619591e-11 -8.07243199e-29 3.32694140e-11 1.08031271e-28] energy per atom = -3.8517586268332757 =============================================== 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