element(s): ['Al', 'Si'] AFLOW prototype label: A4B19_aP46_1_8a_38a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6084', '0.97006146', '0.95127446', '95.7125', '92.4774', '90.4563', '0.50277435', '0.024073291', '0.77718269', '0.25063214', '0.49593196', '0.98895158', '0.98475109', '0.090129285', '0.29149967', '0.68723994', '0.9503155', '0.12191536', '0.87775369', '0.69965119', '0.95002963', '0.63432136', '0.53243144', '0.8235473', '0.50235783', '0.18207167', '0.3919171', '0.99915704', '0.73677181', '0.49123281', '0.11195535', '0.6838596', '0.95211182', '0.99724524', '0.84854921', '0.28321972', '0.8945612', '0.33151204', '0.016659791', '0.11551604', '0.30570976', '0.027824974', '0.71375129', '0.052402879', '0.90464191', '0.30458459', '0.012880447', '0.8927423', '0.29902284', '0.97935493', '0.12058144', '0.0030083762', '0.90901906', '0.68413577', '0.0070854377', '0.13982712', '0.69286987', '0.1912385', '0.37836231', '0.50641152', '0.60623479', '0.47585205', '0.20227448', '0.3830877', '0.46934841', '0.19486592', '0.39836733', '0.5331677', '0.81060806', '0.48917912', '0.79851622', '0.38239284', '0.4984218', '0.81894695', '0.620268', '0.50145962', '0.2069761', '0.63751649', '0.80310111', '0.61084848', '0.511289', '0.80586663', '0.377458', '0.4962645', '0.19472804', '0.6065315', '0.49016391', '0.68815747', '0.33107066', '0.68246423', '0.99719872', '0.25385835', '0.49744896', '0.49153559', '0.97314617', '0.2483807', '0.76020221', '0.51868967', '0.044330128', '0.17826496', '0.16576734', '0.1895582', '0.80702031', '0.75351561', '0.18636423', '0.82922616', '0.21723301', '0.81111174', '0.18186724', '0.83040682', '0.80105359', '0.66827942', '0.66718214', '0.33509062', '0.31477224', '0.30451602', '0.32494143', '0.68181303', '0.29449534', '0.30198275', '0.32292009', '0.69373997', '0.6751306', '0.82380966', '0.87123103', '0.80592561', '0.191697', '0.19958362', '0.82806881', '0.17995283', '0.78938524', '0.1633857', '0.81053813', '0.17557564', '0.148794', '0.31872222', '0.33224053', '0.69861783', '0.68699112', '0.71287603', '0.68779847', '0.30962916', '0.66498791', '0.30643397'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.50277435 0.02407329 0.77718269] [0.25063214 0.49593196 0.98895158] [0.98475109 0.09012929 0.29149967] [0.68723994 0.9503155 0.12191536] [0.87775369 0.69965119 0.95002963] [0.63432136 0.53243144 0.8235473 ] [0.50235783 0.18207167 0.3919171 ] [0.99915704 0.73677181 0.49123281] [0.11195535 0.6838596 0.95211182] [0.99724524 0.84854921 0.28321972] [0.8945612 0.33151204 0.01665979] [0.11551604 0.30570976 0.02782497] [0.71375129 0.05240288 0.90464191] [0.30458459 0.01288045 0.8927423 ] [0.29902284 0.97935493 0.12058144] [0.00300838 0.90901906 0.68413577] [0.00708544 0.13982712 0.69286987] [0.1912385 0.37836231 0.50641152] [0.60623479 0.47585205 0.20227448] [0.3830877 0.46934841 0.19486592] [0.39836733 0.5331677 0.81060806] [0.48917912 0.79851622 0.38239284] [0.4984218 0.81894695 0.620268 ] [0.50145962 0.2069761 0.63751649] [0.80310111 0.61084848 0.511289 ] [0.80586663 0.377458 0.4962645 ] [0.19472804 0.6065315 0.49016391] [0.68815747 0.33107066 0.68246423] [0.99719872 0.25385835 0.49744896] [0.49153559 0.97314617 0.2483807 ] [0.76020221 0.51868967 0.04433013] [0.17826496 0.16576734 0.1895582 ] [0.80702031 0.75351561 0.18636423] [0.82922616 0.21723301 0.81111174] [0.18186724 0.83040682 0.80105359] [0.66827942 0.66718214 0.33509062] [0.31477224 0.30451602 0.32494143] [0.68181303 0.29449534 0.30198275] [0.32292009 0.69373997 0.6751306 ] [0.82380966 0.87123103 0.80592561] [0.191697 0.19958362 0.82806881] [0.17995283 0.78938524 0.1633857 ] [0.81053813 0.17557564 0.148794 ] [0.31872222 0.33224053 0.69861783] [0.68699112 0.71287603 0.68779847] [0.30962916 0.66498791 0.30643397]] spacegroup = 1 cell = [[10.6084, 0, 0], [-0.08195442043434, 10.290473658339, 0], [-0.43620826627194, -1.0079818323569, 10.031553579784]] ========================================= Step Time Energy fmax BFGS: 0 15:34:53 -161.663402 4.220298 BFGS: 1 15:34:54 -164.411018 3.005859 BFGS: 2 15:34:54 -165.861932 2.151475 BFGS: 3 15:34:54 -166.828709 1.576491 BFGS: 4 15:34:54 -167.541304 1.409317 BFGS: 5 15:34:54 -168.052878 1.258270 BFGS: 6 15:34:54 -168.403325 1.134871 BFGS: 7 15:34:54 -168.669888 1.033752 BFGS: 8 15:34:54 -168.897465 0.949505 BFGS: 9 15:34:54 -169.108937 0.877184 BFGS: 10 15:34:54 -169.314106 0.812903 BFGS: 11 15:34:54 -169.516364 0.810769 BFGS: 12 15:34:54 -169.716304 0.817775 BFGS: 13 15:34:54 -169.913305 0.810837 BFGS: 14 15:34:54 -170.106271 0.793039 BFGS: 15 15:34:54 -170.293963 0.772503 BFGS: 16 15:34:54 -170.475151 0.749231 BFGS: 17 15:34:54 -170.648672 0.726250 BFGS: 18 15:34:54 -170.813479 0.697634 BFGS: 19 15:34:54 -170.968625 0.660174 BFGS: 20 15:34:55 -171.113225 0.613373 BFGS: 21 15:34:55 -171.246558 0.556734 BFGS: 22 15:34:55 -171.368052 0.489933 BFGS: 23 15:34:55 -171.477203 0.448913 BFGS: 24 15:34:55 -171.573590 0.412397 BFGS: 25 15:34:55 -171.654217 0.367143 BFGS: 26 15:34:55 -171.713649 0.745442 BFGS: 27 15:34:55 -171.795393 0.564842 BFGS: 28 15:34:55 -171.870565 0.535165 BFGS: 29 15:34:55 -171.922646 0.483455 BFGS: 30 15:34:55 -172.038314 0.424802 BFGS: 31 15:34:55 -172.099688 0.441790 BFGS: 32 15:34:55 -172.139535 0.411175 BFGS: 33 15:34:55 -172.180117 0.265182 BFGS: 34 15:34:55 -172.208613 0.426675 BFGS: 35 15:34:55 -172.246871 0.366406 BFGS: 36 15:34:56 -172.265719 0.360532 BFGS: 37 15:34:56 -172.285056 0.330153 BFGS: 38 15:34:56 -172.304569 0.293209 BFGS: 39 15:34:56 -172.317467 0.312801 BFGS: 40 15:34:56 -172.337118 0.324391 BFGS: 41 15:34:56 -172.356487 0.243618 BFGS: 42 15:34:56 -172.376647 0.230671 BFGS: 43 15:34:56 -172.393550 0.223327 BFGS: 44 15:34:56 -172.406730 0.230192 BFGS: 45 15:34:56 -172.420215 0.276383 BFGS: 46 15:34:56 -172.433292 0.224336 BFGS: 47 15:34:56 -172.445576 0.197076 BFGS: 48 15:34:56 -172.457237 0.194293 BFGS: 49 15:34:56 -172.468976 0.182904 BFGS: 50 15:34:56 -172.482206 0.220014 BFGS: 51 15:34:56 -172.496902 0.204035 BFGS: 52 15:34:56 -172.511148 0.247545 BFGS: 53 15:34:56 -172.524900 0.252385 BFGS: 54 15:34:57 -172.538100 0.256784 BFGS: 55 15:34:57 -172.530227 2.073191 BFGS: 56 15:34:57 -172.569697 0.300589 BFGS: 57 15:34:57 -172.582249 0.281169 BFGS: 58 15:34:57 -172.605918 0.391810 BFGS: 59 15:34:57 -172.629426 0.409876 BFGS: 60 15:34:57 -172.649355 0.420451 BFGS: 61 15:34:57 -172.669580 0.725344 BFGS: 62 15:34:58 -172.710677 1.249333 BFGS: 63 15:34:58 -172.757849 1.541293 BFGS: 64 15:34:58 -172.791966 1.002219 BFGS: 65 15:34:58 -172.804713 0.422660 BFGS: 66 15:34:58 -172.830014 0.364351 BFGS: 67 15:34:58 -172.865693 0.328666 BFGS: 68 15:34:58 -172.890986 0.210203 BFGS: 69 15:34:58 -172.909970 0.304192 BFGS: 70 15:34:59 -172.926732 0.313239 BFGS: 71 15:34:59 -172.943525 0.386479 BFGS: 72 15:34:59 -172.953486 1.280268 BFGS: 73 15:34:59 -172.969403 0.771749 BFGS: 74 15:34:59 -172.988275 0.259523 BFGS: 75 15:34:59 -173.007385 0.252619 BFGS: 76 15:35:00 -173.032807 0.303143 BFGS: 77 15:35:00 -173.054927 0.340756 BFGS: 78 15:35:00 -173.076329 0.364410 BFGS: 79 15:35:00 -173.100526 0.345546 BFGS: 80 15:35:00 -173.122402 0.288813 BFGS: 81 15:35:00 -173.142873 0.236094 BFGS: 82 15:35:00 -173.160873 0.253427 BFGS: 83 15:35:00 -173.178124 0.260634 BFGS: 84 15:35:00 -173.197469 0.260487 BFGS: 85 15:35:00 -173.216990 0.289662 BFGS: 86 15:35:00 -173.238456 0.296303 BFGS: 87 15:35:01 -173.260648 0.514082 BFGS: 88 15:35:01 -173.281334 0.470645 BFGS: 89 15:35:01 -173.304136 0.246694 BFGS: 90 15:35:01 -173.319907 0.253332 BFGS: 91 15:35:01 -173.337173 0.239309 BFGS: 92 15:35:01 -173.352822 0.256381 BFGS: 93 15:35:01 -173.370629 0.267875 BFGS: 94 15:35:01 -173.395778 0.291629 BFGS: 95 15:35:01 -173.422739 0.318749 BFGS: 96 15:35:01 -173.437128 0.277133 BFGS: 97 15:35:01 -173.461620 0.508158 BFGS: 98 15:35:01 -173.472669 0.232069 BFGS: 99 15:35:02 -173.484638 0.222483 BFGS: 100 15:35:02 -173.495239 0.208146 BFGS: 101 15:35:02 -173.506586 0.204714 BFGS: 102 15:35:02 -173.515622 0.264807 BFGS: 103 15:35:02 -173.525156 0.221247 BFGS: 104 15:35:02 -173.533256 0.167164 BFGS: 105 15:35:02 -173.543077 0.167177 BFGS: 106 15:35:02 -173.551099 0.126935 BFGS: 107 15:35:02 -173.557706 0.115845 BFGS: 108 15:35:02 -173.564048 0.120989 BFGS: 109 15:35:02 -173.569371 0.136620 BFGS: 110 15:35:03 -173.574655 0.112226 BFGS: 111 15:35:03 -173.579759 0.119470 BFGS: 112 15:35:03 -173.585004 0.125599 BFGS: 113 15:35:03 -173.590194 0.125852 BFGS: 114 15:35:03 -173.595041 0.115746 BFGS: 115 15:35:03 -173.618288 1.829186 BFGS: 116 15:35:03 -173.681587 3.016321 BFGS: 117 15:35:04 -173.728913 2.692832 BFGS: 118 15:35:04 -173.788851 1.902521 BFGS: 119 15:35:04 -173.880370 1.145732 BFGS: 120 15:35:04 -173.949676 0.740720 BFGS: 121 15:35:04 -173.990844 0.490319 BFGS: 122 15:35:04 -174.031229 0.715755 BFGS: 123 15:35:05 -174.056394 0.844284 BFGS: 124 15:35:05 -174.079803 0.873777 BFGS: 125 15:35:05 -174.109991 0.807840 BFGS: 126 15:35:05 -174.129194 0.667246 BFGS: 127 15:35:05 -174.148258 0.522184 BFGS: 128 15:35:05 -174.164828 0.430203 BFGS: 129 15:35:05 -174.179258 0.341394 BFGS: 130 15:35:06 -174.191350 0.313131 BFGS: 131 15:35:06 -174.200561 0.342009 BFGS: 132 15:35:06 -174.208202 0.330725 BFGS: 133 15:35:06 -174.216309 0.333304 BFGS: 134 15:35:06 -174.223696 0.299064 BFGS: 135 15:35:06 -174.232208 0.290603 BFGS: 136 15:35:06 -174.239574 0.250078 BFGS: 137 15:35:06 -174.249507 0.243575 BFGS: 138 15:35:07 -174.259961 0.243388 BFGS: 139 15:35:07 -174.270186 0.659939 BFGS: 140 15:35:07 -174.317165 1.619719 BFGS: 141 15:35:07 -174.487758 1.262691 BFGS: 142 15:35:07 -174.555744 1.410598 BFGS: 143 15:35:07 -174.615893 1.134815 BFGS: 144 15:35:08 -174.700745 1.396305 BFGS: 145 15:35:08 -174.743726 0.788324 BFGS: 146 15:35:08 -174.796725 0.745568 BFGS: 147 15:35:08 -174.847160 0.565765 BFGS: 148 15:35:08 -174.875835 0.435011 BFGS: 149 15:35:08 -174.899011 0.526033 BFGS: 150 15:35:08 -174.913096 0.457066 BFGS: 151 15:35:08 -174.941224 0.471173 BFGS: 152 15:35:08 -174.966873 0.487459 BFGS: 153 15:35:08 -174.998044 0.552564 BFGS: 154 15:35:09 -175.019576 0.345085 BFGS: 155 15:35:09 -175.048712 1.556608 BFGS: 156 15:35:09 -175.067005 0.300982 BFGS: 157 15:35:09 -175.080698 0.366500 BFGS: 158 15:35:09 -175.104951 0.494491 BFGS: 159 15:35:09 -175.117256 0.273713 BFGS: 160 15:35:09 -175.127101 0.226106 BFGS: 161 15:35:10 -175.143192 0.247032 BFGS: 162 15:35:10 -175.153546 0.301211 BFGS: 163 15:35:10 -175.164587 0.245112 BFGS: 164 15:35:10 -175.174236 0.185244 BFGS: 165 15:35:10 -175.181695 0.180665 BFGS: 166 15:35:10 -175.188299 0.176612 BFGS: 167 15:35:10 -175.194984 0.404519 BFGS: 168 15:35:10 -175.201107 0.227606 BFGS: 169 15:35:10 -175.207559 0.231160 BFGS: 170 15:35:10 -175.215131 0.170738 BFGS: 171 15:35:10 -175.223139 0.169639 BFGS: 172 15:35:10 -175.232492 0.193625 BFGS: 173 15:35:10 -175.240677 0.236096 BFGS: 174 15:35:11 -175.247580 0.168458 BFGS: 175 15:35:11 -175.253265 0.126520 BFGS: 176 15:35:11 -175.259495 0.126074 BFGS: 177 15:35:11 -175.266676 0.131919 BFGS: 178 15:35:11 -175.274529 0.228629 BFGS: 179 15:35:11 -175.281833 0.162254 BFGS: 180 15:35:11 -175.290237 0.214832 BFGS: 181 15:35:11 -175.298136 0.156261 BFGS: 182 15:35:11 -175.305418 0.169086 BFGS: 183 15:35:12 -175.312002 0.162756 BFGS: 184 15:35:12 -175.317286 0.135833 BFGS: 185 15:35:12 -175.322217 0.148986 BFGS: 186 15:35:12 -175.327110 0.148437 BFGS: 187 15:35:13 -175.331749 0.128862 BFGS: 188 15:35:13 -175.335700 0.108950 BFGS: 189 15:35:13 -175.339200 0.113436 BFGS: 190 15:35:13 -175.342500 0.116789 BFGS: 191 15:35:13 -175.345795 0.098636 BFGS: 192 15:35:14 -175.349109 0.099531 BFGS: 193 15:35:14 -175.352283 0.093204 BFGS: 194 15:35:14 -175.355090 0.094984 BFGS: 195 15:35:14 -175.357710 0.087461 BFGS: 196 15:35:15 -175.360383 0.087654 BFGS: 197 15:35:15 -175.363070 0.094410 BFGS: 198 15:35:15 -175.365810 0.089537 BFGS: 199 15:35:15 -175.368848 0.091125 BFGS: 200 15:35:15 -175.372161 0.103594 BFGS: 201 15:35:15 -175.375299 0.090247 BFGS: 202 15:35:16 -175.377785 0.078209 BFGS: 203 15:35:16 -175.379575 0.077562 BFGS: 204 15:35:16 -175.380954 0.074018 BFGS: 205 15:35:16 -175.382176 0.070493 BFGS: 206 15:35:16 -175.383244 0.067936 BFGS: 207 15:35:16 -175.384115 0.064334 BFGS: 208 15:35:16 -175.384864 0.059815 BFGS: 209 15:35:16 -175.385588 0.068715 BFGS: 210 15:35:16 -175.386319 0.071744 BFGS: 211 15:35:16 -175.388457 0.244035 BFGS: 212 15:35:17 -175.395462 0.617757 BFGS: 213 15:35:17 -175.402404 0.631539 BFGS: 214 15:35:17 -175.426598 0.621359 BFGS: 215 15:35:17 -175.472092 0.434350 BFGS: 216 15:35:17 -175.502219 0.272110 BFGS: 217 15:35:17 -175.519185 0.233602 BFGS: 218 15:35:17 -175.561112 0.884039 BFGS: 219 15:35:18 -175.644922 0.433904 BFGS: 220 15:35:18 -175.681468 0.402767 BFGS: 221 15:35:18 -175.697706 0.263358 BFGS: 222 15:35:18 -175.709734 0.250038 BFGS: 223 15:35:18 -175.717079 0.172106 BFGS: 224 15:35:18 -175.725995 0.161222 BFGS: 225 15:35:18 -175.730307 0.138409 BFGS: 226 15:35:18 -175.733713 0.118211 BFGS: 227 15:35:18 -175.736267 0.106538 BFGS: 228 15:35:19 -175.739010 0.113127 BFGS: 229 15:35:19 -175.741440 0.125668 BFGS: 230 15:35:19 -175.743692 0.130783 BFGS: 231 15:35:19 -175.745799 0.121231 BFGS: 232 15:35:19 -175.748013 0.103073 BFGS: 233 15:35:19 -175.750372 0.112571 BFGS: 234 15:35:19 -175.752665 0.120716 BFGS: 235 15:35:20 -175.754717 0.113772 BFGS: 236 15:35:20 -175.756436 0.104708 BFGS: 237 15:35:20 -175.757759 0.108441 BFGS: 238 15:35:20 -175.758852 0.117985 BFGS: 239 15:35:20 -175.759950 0.122137 BFGS: 240 15:35:20 -175.761231 0.129650 BFGS: 241 15:35:20 -175.762691 0.135401 BFGS: 242 15:35:20 -175.764096 0.134678 BFGS: 243 15:35:21 -175.765304 0.129698 BFGS: 244 15:35:21 -175.766441 0.124136 BFGS: 245 15:35:21 -175.767720 0.118590 BFGS: 246 15:35:21 -175.769181 0.112465 BFGS: 247 15:35:21 -175.770638 0.105467 BFGS: 248 15:35:21 -175.771977 0.099190 BFGS: 249 15:35:21 -175.773322 0.094325 BFGS: 250 15:35:21 -175.774737 0.090515 BFGS: 251 15:35:22 -175.776030 0.086630 BFGS: 252 15:35:22 -175.777126 0.082493 BFGS: 253 15:35:22 -175.778149 0.087804 BFGS: 254 15:35:22 -175.779266 0.090924 BFGS: 255 15:35:22 -175.780556 0.084187 BFGS: 256 15:35:22 -175.781866 0.075853 BFGS: 257 15:35:22 -175.783031 0.078289 BFGS: 258 15:35:22 -175.784086 0.080841 BFGS: 259 15:35:22 -175.785131 0.082483 BFGS: 260 15:35:23 -175.786138 0.082366 BFGS: 261 15:35:23 -175.787002 0.081172 BFGS: 262 15:35:23 -175.787706 0.080120 BFGS: 263 15:35:23 -175.788322 0.079861 BFGS: 264 15:35:23 -175.788887 0.080050 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0.000001 BFGS: 9872 15:44:40 -177.121845 0.000001 BFGS: 9873 15:44:40 -177.121845 0.000001 BFGS: 9874 15:44:40 -177.121845 0.000001 BFGS: 9875 15:44:40 -177.121845 0.000001 BFGS: 9876 15:44:40 -177.121845 0.000001 BFGS: 9877 15:44:40 -177.121845 0.000001 BFGS: 9878 15:44:40 -177.121845 0.000001 BFGS: 9879 15:44:40 -177.121845 0.000001 BFGS: 9880 15:44:40 -177.121845 0.000001 BFGS: 9881 15:44:40 -177.121845 0.000001 BFGS: 9882 15:44:40 -177.121845 0.000001 BFGS: 9883 15:44:40 -177.121845 0.000001 BFGS: 9884 15:44:40 -177.121845 0.000001 BFGS: 9885 15:44:40 -177.121845 0.000001 BFGS: 9886 15:44:40 -177.121845 0.000001 BFGS: 9887 15:44:40 -177.121845 0.000001 BFGS: 9888 15:44:41 -177.121845 0.000001 BFGS: 9889 15:44:41 -177.121845 0.000001 BFGS: 9890 15:44:41 -177.121845 0.000001 BFGS: 9891 15:44:41 -177.121845 0.000001 BFGS: 9892 15:44:41 -177.121845 0.000001 BFGS: 9893 15:44:41 -177.121845 0.000001 BFGS: 9894 15:44:41 -177.121845 0.000001 BFGS: 9895 15:44:41 -177.121845 0.000001 BFGS: 9896 15:44:41 -177.121845 0.000001 BFGS: 9897 15:44:41 -177.121845 0.000001 BFGS: 9898 15:44:41 -177.121845 0.000001 BFGS: 9899 15:44:41 -177.121845 0.000001 BFGS: 9900 15:44:41 -177.121845 0.000001 BFGS: 9901 15:44:41 -177.121845 0.000001 BFGS: 9902 15:44:41 -177.121845 0.000001 BFGS: 9903 15:44:41 -177.121845 0.000001 BFGS: 9904 15:44:41 -177.121845 0.000001 BFGS: 9905 15:44:41 -177.121845 0.000001 BFGS: 9906 15:44:41 -177.121845 0.000001 BFGS: 9907 15:44:41 -177.121845 0.000001 BFGS: 9908 15:44:41 -177.121845 0.000001 BFGS: 9909 15:44:41 -177.121845 0.000001 BFGS: 9910 15:44:41 -177.121845 0.000001 BFGS: 9911 15:44:42 -177.121845 0.000001 BFGS: 9912 15:44:42 -177.121845 0.000001 BFGS: 9913 15:44:42 -177.121845 0.000001 BFGS: 9914 15:44:42 -177.121845 0.000001 BFGS: 9915 15:44:42 -177.121845 0.000001 BFGS: 9916 15:44:42 -177.121845 0.000001 BFGS: 9917 15:44:42 -177.121845 0.000001 BFGS: 9918 15:44:42 -177.121845 0.000001 BFGS: 9919 15:44:42 -177.121845 0.000001 BFGS: 9920 15:44:42 -177.121845 0.000001 BFGS: 9921 15:44:42 -177.121845 0.000001 BFGS: 9922 15:44:42 -177.121845 0.000001 BFGS: 9923 15:44:42 -177.121845 0.000001 BFGS: 9924 15:44:42 -177.121845 0.000001 BFGS: 9925 15:44:42 -177.121845 0.000001 BFGS: 9926 15:44:42 -177.121845 0.000001 BFGS: 9927 15:44:42 -177.121845 0.000001 BFGS: 9928 15:44:42 -177.121845 0.000001 BFGS: 9929 15:44:42 -177.121845 0.000001 BFGS: 9930 15:44:42 -177.121845 0.000001 BFGS: 9931 15:44:42 -177.121845 0.000001 BFGS: 9932 15:44:42 -177.121845 0.000001 BFGS: 9933 15:44:42 -177.121845 0.000001 BFGS: 9934 15:44:43 -177.121845 0.000001 BFGS: 9935 15:44:43 -177.121845 0.000001 BFGS: 9936 15:44:43 -177.121845 0.000001 BFGS: 9937 15:44:43 -177.121845 0.000001 BFGS: 9938 15:44:43 -177.121845 0.000001 BFGS: 9939 15:44:43 -177.121845 0.000001 BFGS: 9940 15:44:43 -177.121845 0.000001 BFGS: 9941 15:44:43 -177.121845 0.000001 BFGS: 9942 15:44:43 -177.121845 0.000001 BFGS: 9943 15:44:43 -177.121845 0.000001 BFGS: 9944 15:44:43 -177.121845 0.000001 BFGS: 9945 15:44:43 -177.121845 0.000001 BFGS: 9946 15:44:43 -177.121845 0.000001 BFGS: 9947 15:44:43 -177.121845 0.000001 BFGS: 9948 15:44:43 -177.121845 0.000001 BFGS: 9949 15:44:43 -177.121845 0.000001 BFGS: 9950 15:44:43 -177.121845 0.000001 BFGS: 9951 15:44:43 -177.121845 0.000001 BFGS: 9952 15:44:43 -177.121845 0.000001 BFGS: 9953 15:44:43 -177.121845 0.000001 BFGS: 9954 15:44:43 -177.121845 0.000001 BFGS: 9955 15:44:43 -177.121845 0.000001 BFGS: 9956 15:44:43 -177.121845 0.000001 BFGS: 9957 15:44:44 -177.121845 0.000001 BFGS: 9958 15:44:44 -177.121845 0.000001 BFGS: 9959 15:44:44 -177.121845 0.000001 BFGS: 9960 15:44:44 -177.121845 0.000001 BFGS: 9961 15:44:44 -177.121845 0.000001 BFGS: 9962 15:44:44 -177.121845 0.000001 BFGS: 9963 15:44:44 -177.121845 0.000001 BFGS: 9964 15:44:44 -177.121845 0.000001 BFGS: 9965 15:44:44 -177.121845 0.000001 BFGS: 9966 15:44:44 -177.121845 0.000001 BFGS: 9967 15:44:44 -177.121845 0.000001 BFGS: 9968 15:44:44 -177.121845 0.000001 BFGS: 9969 15:44:44 -177.121845 0.000001 BFGS: 9970 15:44:44 -177.121845 0.000001 BFGS: 9971 15:44:44 -177.121845 0.000001 BFGS: 9972 15:44:44 -177.121845 0.000001 BFGS: 9973 15:44:44 -177.121845 0.000001 BFGS: 9974 15:44:44 -177.121845 0.000001 BFGS: 9975 15:44:44 -177.121845 0.000001 BFGS: 9976 15:44:44 -177.121845 0.000001 BFGS: 9977 15:44:44 -177.121845 0.000001 BFGS: 9978 15:44:44 -177.121845 0.000001 BFGS: 9979 15:44:44 -177.121845 0.000001 BFGS: 9980 15:44:44 -177.121845 0.000001 BFGS: 9981 15:44:45 -177.121845 0.000001 BFGS: 9982 15:44:45 -177.121845 0.000001 BFGS: 9983 15:44:45 -177.121845 0.000001 BFGS: 9984 15:44:45 -177.121845 0.000001 BFGS: 9985 15:44:45 -177.121845 0.000001 BFGS: 9986 15:44:45 -177.121845 0.000001 BFGS: 9987 15:44:45 -177.121845 0.000001 BFGS: 9988 15:44:45 -177.121845 0.000001 BFGS: 9989 15:44:45 -177.121845 0.000001 BFGS: 9990 15:44:45 -177.121845 0.000001 BFGS: 9991 15:44:45 -177.121845 0.000001 BFGS: 9992 15:44:45 -177.121845 0.000001 BFGS: 9993 15:44:45 -177.121845 0.000001 BFGS: 9994 15:44:45 -177.121845 0.000001 BFGS: 9995 15:44:45 -177.121845 0.000001 BFGS: 9996 15:44:45 -177.121845 0.000001 BFGS: 9997 15:44:45 -177.121845 0.000001 BFGS: 9998 15:44:45 -177.121845 0.000001 BFGS: 9999 15:44:45 -177.121845 0.000001 BFGS: 10000 15:44:45 -177.121845 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2577790062014692e-06 eV/Angstrom Maximum stress component: 1.1437653095542368e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.57342368 0.95885641 0.77469752] [0.17003965 0.49467946 0.91993388] [0.99966457 0.0255544 0.37105767] [0.67816514 0.94104598 0.07183046] [0.89479491 0.62081976 0.85888326] [0.6022359 0.65476848 0.80397092] [0.50969408 0.07614173 0.47821244] [0.94774142 0.78819523 0.47335655] [0.09510029 0.73666862 0.94356306] [0.86965518 0.85964939 0.23163316] [0.88263185 0.31732516 0.07524734] [0.13415465 0.31958463 0.09063455] [0.73871372 0.09782159 0.89809965] [0.3505598 0.00643022 0.92333906] [0.24946012 0.99375532 0.1448737 ] [0.03336513 0.96416624 0.64108376] [0.05172205 0.17276001 0.71917576] [0.23666707 0.40032062 0.53536326] [0.5726915 0.42475723 0.19375779] [0.32252248 0.46342071 0.1666444 ] [0.40200887 0.54152113 0.84678747] [0.46664094 0.75019722 0.34449364] [0.50595594 0.8214718 0.57236726] [0.58290542 0.21349865 0.69309349] [0.84579918 0.57880049 0.4282344 ] [0.80356313 0.37466262 0.49186452] [0.16326585 0.62104545 0.51400704] [0.68563233 0.40662415 0.7150584 ] [0.04556152 0.28378334 0.50853599] [0.48200041 0.9530831 0.24346466] [0.69718947 0.47530083 0.99028507] [0.15704035 0.18502908 0.28349652] [0.7446678 0.69768963 0.06923302] [0.85561805 0.2591932 0.83696809] [0.20724266 0.87002156 0.8023345 ] [0.65519524 0.61192045 0.2672296 ] [0.36072993 0.29589104 0.34010701] [0.64867384 0.25436314 0.35314191] [0.33095322 0.70632263 0.6664457 ] [0.8913543 0.88469162 0.82155657] [0.22847391 0.21385145 0.87635986] [0.12185222 0.82267622 0.16961039] [0.80595658 0.13363899 0.17114947] [0.35928643 0.33846467 0.74535751] [0.77482251 0.72854763 0.63778166] [0.26460672 0.66098875 0.29567809]] cellpar = Cell([[9.961089236015436, 0.8360879731159656, 0.1258052992970527], [0.7047419527417156, 10.882989248379527, 0.5446167427686893], [-0.3822864438035894, -0.5887780264636016, 9.816880617453783]]) forces = [[-1.06856331e-07 3.14003448e-07 -1.20510573e-07] [-4.62870754e-07 2.75440946e-07 -3.30687050e-07] [-6.59562721e-07 -1.07030640e-06 -3.71960087e-08] [-4.70383140e-07 1.18334913e-07 -6.16594119e-07] [-1.71633474e-07 1.39549842e-07 6.69331933e-08] [-4.05888815e-08 -3.33964056e-08 -8.89720759e-08] [-3.42670788e-07 6.45945735e-08 -3.14742550e-08] [ 5.00644660e-08 7.57485377e-08 -1.55040799e-07] [ 3.25118947e-07 1.40392521e-08 3.32717025e-07] [ 3.27747745e-07 -2.06771203e-07 -4.24695929e-07] [ 3.17144201e-08 -3.75143537e-08 6.69066552e-08] [ 4.24787574e-07 -2.21579811e-07 -2.33692180e-07] [-1.88071724e-07 3.19689477e-07 3.26146286e-08] [ 5.53534281e-07 -3.90586023e-07 -3.14161766e-07] [ 6.70464143e-08 5.11231398e-08 -1.99507771e-07] [-1.18223026e-07 8.79822142e-08 -5.72932016e-08] [ 1.90650686e-08 3.40926004e-08 1.63942858e-07] [ 9.23647471e-08 2.91218533e-07 1.08630199e-07] [-2.72757159e-07 8.34462399e-08 -3.98482650e-07] [-1.54497170e-07 -7.59959229e-08 -1.88646144e-07] [-2.96579419e-07 1.28595241e-07 4.63794544e-07] [ 1.53074240e-07 -1.74743245e-07 2.40502517e-07] [ 2.48648909e-07 -2.31032045e-07 1.93221148e-07] [ 4.32219146e-07 -1.05317061e-08 -1.23522894e-07] [-2.71349900e-10 -1.47746041e-07 3.98416245e-07] [-7.32423031e-07 -5.80288573e-08 -1.04235618e-07] [ 1.84139198e-07 1.91682024e-07 -1.32900548e-07] [-2.38753079e-07 3.35597189e-08 1.46285512e-07] [ 2.70023061e-07 1.25777901e-06 -9.42742668e-08] [ 2.66677538e-07 -3.69440286e-07 -1.80209791e-07] [ 1.13264401e-09 -4.80338183e-07 8.12778908e-08] [-7.45139162e-07 9.05678124e-08 7.92193072e-07] [-8.25427875e-10 1.16514566e-07 2.86466947e-07] [ 1.09743215e-07 6.51224313e-09 1.69768915e-07] [ 2.17445061e-07 -1.62594106e-07 3.40247241e-08] [ 1.01612152e-07 2.08853686e-08 1.16510737e-07] [-4.39274292e-07 3.03705605e-07 -6.66933542e-08] [ 1.37264916e-07 -2.63435716e-07 -3.58412092e-07] [ 1.82839412e-07 -1.59129120e-07 3.62060799e-07] [ 5.82748499e-08 1.61717593e-07 1.93263757e-07] [ 4.78383092e-07 -4.89583279e-07 -5.18648655e-08] [ 1.69718548e-07 2.55428309e-07 -1.86326330e-07] [-1.91791692e-07 -7.85870468e-09 1.63329288e-07] [ 1.01240796e-07 -2.34089813e-08 2.90056775e-07] [ 4.93054151e-07 3.65146087e-07 -1.42603667e-07] [ 1.36238030e-07 -1.87336899e-07 -6.49194804e-08]] stress = [-8.80399522e-09 -1.14376531e-08 -3.27743262e-09 -5.59573756e-12 1.11317371e-10 -3.56134955e-09] energy per atom = -3.8504748995617852 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0