element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB5C2_aP32_2_2i_10i_be3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3121', '1.0429972', '0.90619658', '81.4657', '84.8904', '69.5232', '0.97127232', '0.28634167', '0.88952091', '0.54154437', '0.17907748', '0.68359548', '0.89954245', '0.039867596', '0.25140484', '0.39881354', '0.51341215', '0.74801532', '0.34758436', '0.74175359', '0.02394655', '0.69536981', '0.56523004', '0.87918659', '0.77355791', '0.62253698', '0.47845873', '0.81002745', '0.91861989', '0.61565122', '0.30048927', '0.11246898', '0.92632539', '0.84240142', '0.24435074', '0.55031107', '0.50191015', '0.86543536', '0.67292103', '0.0038954767', '0.59790901', '0.78130601', '0.75299418', '0.72063101', '0.69834653', '0.80156893', '0.42969912', '0.37424781', '0.31625586', '0.9206846', '0.83960345'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.97127232 0.28634167 0.88952091] [0.54154437 0.17907748 0.68359548] [0.89954245 0.0398676 0.25140484] [0.39881354 0.51341215 0.74801532] [0.34758436 0.74175359 0.02394655] [0.69536981 0.56523004 0.87918659] [0.77355791 0.62253698 0.47845873] [0.81002745 0.91861989 0.61565122] [0.30048927 0.11246898 0.92632539] [0.84240142 0.24435074 0.55031107] [0.50191015 0.86543536 0.67292103] [0.00389548 0.59790901 0.78130601] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.75299418 0.72063101 0.69834653] [0.80156893 0.42969912 0.37424781] [0.31625586 0.9206846 0.83960345]] spacegroup = 2 cell = [[7.3121, 0, 0], [2.6679638417643, 7.1446113392569, 0], [0.59013721675955, 0.82929080244785, 6.5475599478257]] ========================================= Step Time Energy fmax BFGS: 0 16:06:34 -167.221064 29.825830 BFGS: 1 16:06:34 -178.199837 29.911594 BFGS: 2 16:06:34 -179.991688 9.110688 BFGS: 3 16:06:34 -184.640095 8.943827 BFGS: 4 16:06:34 -189.022200 9.599010 BFGS: 5 16:06:34 -192.907167 11.499408 BFGS: 6 16:06:34 -196.730049 7.312214 BFGS: 7 16:06:34 -199.132943 6.564837 BFGS: 8 16:06:34 -201.346562 6.383743 BFGS: 9 16:06:34 -203.554524 6.997730 BFGS: 10 16:06:34 -205.056441 4.089074 BFGS: 11 16:06:35 -206.081866 5.380581 BFGS: 12 16:06:35 -205.558025 31.454114 BFGS: 13 16:06:35 -205.711451 7.766729 BFGS: 14 16:06:35 -206.875309 3.922334 BFGS: 15 16:06:35 -207.208907 3.396421 BFGS: 16 16:06:35 -206.865599 5.750370 BFGS: 17 16:06:35 -207.372410 7.783980 BFGS: 18 16:06:35 -206.756364 4.897748 BFGS: 19 16:06:35 -207.368926 3.146401 BFGS: 20 16:06:35 -206.895010 15.421438 BFGS: 21 16:06:35 -207.820835 2.186236 BFGS: 22 16:06:35 -207.897546 5.936863 BFGS: 23 16:06:35 -208.014611 0.739877 BFGS: 24 16:06:35 -208.081962 2.001646 BFGS: 25 16:06:35 -208.168071 2.327768 BFGS: 26 16:06:36 -208.233006 2.005683 BFGS: 27 16:06:36 -208.283459 1.271646 BFGS: 28 16:06:36 -208.319160 0.493463 BFGS: 29 16:06:36 -208.345965 0.747354 BFGS: 30 16:06:36 -208.366206 0.794374 BFGS: 31 16:06:37 -208.385435 0.740174 BFGS: 32 16:06:37 -208.398032 0.283934 BFGS: 33 16:06:37 -208.406565 0.228516 BFGS: 34 16:06:37 -208.414274 0.323263 BFGS: 35 16:06:37 -208.421183 0.284005 BFGS: 36 16:06:38 -208.426769 0.174705 BFGS: 37 16:06:38 -208.429981 0.179890 BFGS: 38 16:06:38 -208.433079 0.217829 BFGS: 39 16:06:38 -208.436274 0.274157 BFGS: 40 16:06:38 -208.439141 0.183767 BFGS: 41 16:06:39 -208.441894 0.159222 BFGS: 42 16:06:39 -208.444234 0.195418 BFGS: 43 16:06:39 -208.447445 0.242077 BFGS: 44 16:06:39 -208.449687 0.265983 BFGS: 45 16:06:39 -208.454034 0.158627 BFGS: 46 16:06:39 -208.455380 0.137570 BFGS: 47 16:06:40 -208.459134 0.192359 BFGS: 48 16:06:40 -208.461784 0.167855 BFGS: 49 16:06:40 -208.464045 0.137542 BFGS: 50 16:06:40 -208.466047 0.112033 BFGS: 51 16:06:40 -208.468213 0.170948 BFGS: 52 16:06:40 -208.470204 0.182516 BFGS: 53 16:06:41 -208.471645 0.107327 BFGS: 54 16:06:41 -208.472573 0.099101 BFGS: 55 16:06:41 -208.473306 0.093108 BFGS: 56 16:06:41 -208.473923 0.102513 BFGS: 57 16:06:41 -208.474304 0.063456 BFGS: 58 16:06:41 -208.474496 0.026258 BFGS: 59 16:06:41 -208.474637 0.036137 BFGS: 60 16:06:41 -208.474800 0.058684 BFGS: 61 16:06:41 -208.474986 0.053179 BFGS: 62 16:06:42 -208.475176 0.034234 BFGS: 63 16:06:42 -208.475365 0.039133 BFGS: 64 16:06:42 -208.475324 0.056337 BFGS: 65 16:06:42 -208.475501 0.062574 BFGS: 66 16:06:42 -208.475657 0.057879 BFGS: 67 16:06:43 -208.475800 0.044859 BFGS: 68 16:06:43 -208.475955 0.041877 BFGS: 69 16:06:43 -208.476142 0.053883 BFGS: 70 16:06:43 -208.476366 0.061049 BFGS: 71 16:06:43 -208.476611 0.056054 BFGS: 72 16:06:43 -208.476853 0.053411 BFGS: 73 16:06:43 -208.477079 0.052666 BFGS: 74 16:06:43 -208.477292 0.046906 BFGS: 75 16:06:43 -208.477493 0.037339 BFGS: 76 16:06:43 -208.477678 0.037058 BFGS: 77 16:06:43 -208.477845 0.040430 BFGS: 78 16:06:44 -208.477997 0.043842 BFGS: 79 16:06:44 -208.478146 0.033654 BFGS: 80 16:06:44 -208.478307 0.046418 BFGS: 81 16:06:44 -208.478484 0.054240 BFGS: 82 16:06:44 -208.478666 0.039473 BFGS: 83 16:06:44 -208.478841 0.048677 BFGS: 84 16:06:44 -208.479022 0.047317 BFGS: 85 16:06:44 -208.479255 0.052570 BFGS: 86 16:06:44 -208.479618 0.061701 BFGS: 87 16:06:44 -208.479819 0.077308 BFGS: 88 16:06:45 -208.480742 0.068979 BFGS: 89 16:06:45 -208.481568 0.071866 BFGS: 90 16:06:45 -208.482429 0.092822 BFGS: 91 16:06:45 -208.483524 0.141869 BFGS: 92 16:06:45 -208.484947 0.232756 BFGS: 93 16:06:45 -208.487129 0.231446 BFGS: 94 16:06:45 -208.490851 0.140557 BFGS: 95 16:06:45 -208.494837 0.140596 BFGS: 96 16:06:45 -208.497532 0.185314 BFGS: 97 16:06:45 -208.501356 0.257021 BFGS: 98 16:06:46 -208.505316 0.314617 BFGS: 99 16:06:46 -208.509513 0.386079 BFGS: 100 16:06:46 -208.515461 0.503177 BFGS: 101 16:06:46 -208.525168 0.618505 BFGS: 102 16:06:46 -208.539263 0.612490 BFGS: 103 16:06:46 -208.550547 0.548336 BFGS: 104 16:06:46 -208.546901 0.777268 BFGS: 105 16:06:46 -208.567434 0.923734 BFGS: 106 16:06:46 -208.583518 0.968883 BFGS: 107 16:06:46 -208.598433 1.017154 BFGS: 108 16:06:46 -208.612542 1.030283 BFGS: 109 16:06:47 -208.625804 0.994050 BFGS: 110 16:06:47 -208.638160 0.904615 BFGS: 111 16:06:47 -208.649275 0.831579 BFGS: 112 16:06:47 -208.661813 0.572501 BFGS: 113 16:06:47 -208.671181 0.392320 BFGS: 114 16:06:47 -208.676514 0.256030 BFGS: 115 16:06:47 -208.686810 0.489333 BFGS: 116 16:06:47 -208.691692 0.608310 BFGS: 117 16:06:47 -208.697840 0.508966 BFGS: 118 16:06:47 -208.705566 0.334880 BFGS: 119 16:06:47 -208.709354 0.130399 BFGS: 120 16:06:47 -208.711167 0.121667 BFGS: 121 16:06:48 -208.714025 0.191069 BFGS: 122 16:06:48 -208.715847 0.201183 BFGS: 123 16:06:48 -208.717818 0.149590 BFGS: 124 16:06:48 -208.718978 0.077856 BFGS: 125 16:06:48 -208.719985 0.054150 BFGS: 126 16:06:48 -208.720913 0.093799 BFGS: 127 16:06:48 -208.721854 0.101797 BFGS: 128 16:06:49 -208.722695 0.088334 BFGS: 129 16:06:49 -208.723305 0.059013 BFGS: 130 16:06:49 -208.723907 0.048112 BFGS: 131 16:06:49 -208.724586 0.080931 BFGS: 132 16:06:49 -208.725382 0.085860 BFGS: 133 16:06:49 -208.726194 0.066989 BFGS: 134 16:06:49 -208.726829 0.037321 BFGS: 135 16:06:49 -208.727277 0.050399 BFGS: 136 16:06:49 -208.727669 0.075081 BFGS: 137 16:06:49 -208.728061 0.072983 BFGS: 138 16:06:50 -208.728411 0.055284 BFGS: 139 16:06:50 -208.728658 0.037389 BFGS: 140 16:06:50 -208.728814 0.030085 BFGS: 141 16:06:50 -208.728923 0.036099 BFGS: 142 16:06:50 -208.729007 0.028368 BFGS: 143 16:06:50 -208.729061 0.019252 BFGS: 144 16:06:50 -208.729083 0.021268 BFGS: 145 16:06:50 -208.729087 0.018618 BFGS: 146 16:06:51 -208.729089 0.013124 BFGS: 147 16:06:51 -208.729097 0.007199 BFGS: 148 16:06:51 -208.729112 0.010806 BFGS: 149 16:06:51 -208.729130 0.011682 BFGS: 150 16:06:51 -208.729147 0.010623 BFGS: 151 16:06:51 -208.729160 0.007187 BFGS: 152 16:06:51 -208.729166 0.006313 BFGS: 153 16:06:52 -208.729169 0.007745 BFGS: 154 16:06:52 -208.729171 0.006315 BFGS: 155 16:06:52 -208.729175 0.003307 BFGS: 156 16:06:52 -208.729182 0.002579 BFGS: 157 16:06:52 -208.729189 0.003058 BFGS: 158 16:06:52 -208.729197 0.002429 BFGS: 159 16:06:52 -208.729202 0.002485 BFGS: 160 16:06:52 -208.729204 0.001854 BFGS: 161 16:06:52 -208.729205 0.001766 BFGS: 162 16:06:52 -208.729206 0.001027 BFGS: 163 16:06:52 -208.729206 0.000782 BFGS: 164 16:06:52 -208.729207 0.000940 BFGS: 165 16:06:52 -208.729208 0.001420 BFGS: 166 16:06:52 -208.729210 0.001592 BFGS: 167 16:06:53 -208.729212 0.001366 BFGS: 168 16:06:53 -208.729214 0.000876 BFGS: 169 16:06:53 -208.729214 0.001207 BFGS: 170 16:06:53 -208.729212 0.001772 BFGS: 171 16:06:53 -208.729210 0.001810 BFGS: 172 16:06:53 -208.729208 0.001207 BFGS: 173 16:06:53 -208.729206 0.000893 BFGS: 174 16:06:53 -208.729207 0.000877 BFGS: 175 16:06:53 -208.729207 0.001037 BFGS: 176 16:06:53 -208.729209 0.000774 BFGS: 177 16:06:53 -208.729209 0.000399 BFGS: 178 16:06:53 -208.729209 0.000184 BFGS: 179 16:06:53 -208.729209 0.000161 BFGS: 180 16:06:53 -208.729208 0.000168 BFGS: 181 16:06:53 -208.729208 0.000143 BFGS: 182 16:06:53 -208.729208 0.000159 BFGS: 183 16:06:53 -208.729208 0.000191 BFGS: 184 16:06:53 -208.729208 0.000194 BFGS: 185 16:06:54 -208.729208 0.000211 BFGS: 186 16:06:54 -208.729208 0.000240 BFGS: 187 16:06:54 -208.729207 0.000188 BFGS: 188 16:06:54 -208.729207 0.000108 BFGS: 189 16:06:54 -208.729207 0.000191 BFGS: 190 16:06:54 -208.729208 0.000230 BFGS: 191 16:06:54 -208.729208 0.000159 BFGS: 192 16:06:54 -208.729208 0.000057 BFGS: 193 16:06:54 -208.729208 0.000044 BFGS: 194 16:06:54 -208.729208 0.000102 BFGS: 195 16:06:54 -208.729208 0.000115 BFGS: 196 16:06:54 -208.729208 0.000080 BFGS: 197 16:06:54 -208.729208 0.000028 BFGS: 198 16:06:54 -208.729208 0.000023 BFGS: 199 16:06:54 -208.729208 0.000031 BFGS: 200 16:06:54 -208.729208 0.000025 BFGS: 201 16:06:54 -208.729208 0.000009 BFGS: 202 16:06:54 -208.729208 0.000005 BFGS: 203 16:06:54 -208.729208 0.000006 BFGS: 204 16:06:54 -208.729208 0.000006 BFGS: 205 16:06:55 -208.729208 0.000003 BFGS: 206 16:06:55 -208.729208 0.000001 BFGS: 207 16:06:55 -208.729208 0.000001 BFGS: 208 16:06:55 -208.729208 0.000000 BFGS: 209 16:06:55 -208.729208 0.000000 BFGS: 210 16:06:55 -208.729208 0.000000 BFGS: 211 16:06:55 -208.729208 0.000000 BFGS: 212 16:06:55 -208.729208 0.000000 BFGS: 213 16:06:55 -208.729208 0.000000 BFGS: 214 16:06:55 -208.729208 0.000000 BFGS: 215 16:06:55 -208.729208 0.000000 BFGS: 216 16:06:55 -208.729208 0.000000 BFGS: 217 16:06:55 -208.729208 0.000000 BFGS: 218 16:06:55 -208.729208 0.000000 BFGS: 219 16:06:55 -208.729208 0.000000 BFGS: 220 16:06:55 -208.729208 0.000000 BFGS: 221 16:06:55 -208.729208 0.000000 BFGS: 222 16:06:55 -208.729208 0.000000 BFGS: 223 16:06:56 -208.729208 0.000000 BFGS: 224 16:06:56 -208.729208 0.000000 BFGS: 225 16:06:56 -208.729208 0.000000 BFGS: 226 16:06:56 -208.729208 0.000000 BFGS: 227 16:06:56 -208.729208 0.000000 BFGS: 228 16:06:56 -208.729208 0.000000 BFGS: 229 16:06:56 -208.729208 0.000000 BFGS: 230 16:06:56 -208.729208 0.000000 BFGS: 231 16:06:56 -208.729208 0.000000 BFGS: 232 16:06:56 -208.729208 0.000000 BFGS: 233 16:06:56 -208.729208 0.000000 BFGS: 234 16:06:56 -208.729208 0.000000 BFGS: 235 16:06:57 -208.729208 0.000000 BFGS: 236 16:06:57 -208.729208 0.000000 BFGS: 237 16:06:57 -208.729208 0.000000 BFGS: 238 16:06:57 -208.729208 0.000000 BFGS: 239 16:06:57 -208.729208 0.000000 BFGS: 240 16:06:57 -208.729208 0.000000 BFGS: 241 16:06:58 -208.729208 0.000000 BFGS: 242 16:06:58 -208.729208 0.000000 BFGS: 243 16:06:58 -208.729208 0.000000 BFGS: 244 16:06:58 -208.729208 0.000000 BFGS: 245 16:06:58 -208.729208 0.000000 BFGS: 246 16:06:59 -208.729208 0.000000 BFGS: 247 16:06:59 -208.729208 0.000000 BFGS: 248 16:06:59 -208.729208 0.000000 BFGS: 249 16:06:59 -208.729208 0.000000 BFGS: 250 16:07:00 -208.729208 0.000000 BFGS: 251 16:07:00 -208.729208 0.000000 Minimization converged after 251 steps. Maximum force component: 4.202693679180575e-09 eV/Angstrom Maximum stress component: 1.0458855262310959e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.96355970e-01 3.02064806e-01 8.47970528e-01] [3.64402980e-03 6.97935194e-01 1.52029472e-01] [5.74505088e-01 1.88428261e-01 6.73327697e-01] [4.25494912e-01 8.11571739e-01 3.26672303e-01] [9.13550942e-01 2.01465675e-03 2.36973428e-01] [8.64490581e-02 9.97985343e-01 7.63026572e-01] [4.09244200e-01 4.85776724e-01 7.38955528e-01] [5.90755800e-01 5.14223276e-01 2.61044472e-01] [3.30126351e-01 7.66567703e-01 1.52696986e-02] [6.69873649e-01 2.33432297e-01 9.84730301e-01] [7.16397580e-01 5.66021141e-01 8.60748924e-01] [2.83602420e-01 4.33978859e-01 1.39251076e-01] [7.79519921e-01 6.21160895e-01 4.67991798e-01] [2.20480079e-01 3.78839105e-01 5.32008202e-01] [7.95386820e-01 9.11403990e-01 6.45788694e-01] [2.04613180e-01 8.85960099e-02 3.54211306e-01] [2.95933045e-01 1.13048627e-01 9.06128150e-01] [7.04066955e-01 8.86951373e-01 9.38718504e-02] [8.22377435e-01 2.64152675e-01 5.28134853e-01] [1.77622565e-01 7.35847325e-01 4.71865147e-01] [4.62990580e-01 8.72611041e-01 6.54502055e-01] [5.37009420e-01 1.27388959e-01 3.45497945e-01] [2.47080636e-02 5.87436204e-01 7.88740186e-01] [9.75291936e-01 4.12563796e-01 2.11259814e-01] [4.65105988e-17 5.35224438e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.45574779e-01 7.17680638e-01 6.78784711e-01] [2.54425221e-01 2.82319362e-01 3.21215289e-01] [7.92060892e-01 4.38882203e-01 3.62318972e-01] [2.07939108e-01 5.61117797e-01 6.37681028e-01] [3.01134564e-01 9.24914033e-01 8.31890104e-01] [6.98865436e-01 7.50859675e-02 1.68109896e-01]] cellpar = Cell([[7.5509667764187896, 0.017283491589747034, 0.03128639673234194], [2.772675615000379, 7.266442012299131, -0.09611351168910037], [0.6400381234065048, 0.7416496120501292, 6.817918009433605]]) forces = [[-1.02858179e-09 -1.11630047e-09 2.90448286e-10] [ 1.02858179e-09 1.11630047e-09 -2.90448286e-10] [-2.27689421e-09 -8.07108077e-11 -1.75572901e-09] [ 2.27689421e-09 8.07108077e-11 1.75572901e-09] [-1.05921408e-09 -1.97741317e-09 -2.00529176e-09] [ 1.05921408e-09 1.97741317e-09 2.00529176e-09] [ 1.99936014e-09 2.45007685e-09 -2.07135129e-09] [-1.99936014e-09 -2.45007685e-09 2.07135129e-09] [-1.59891265e-09 -2.12767984e-09 -1.65954764e-09] [ 1.59891265e-09 2.12767984e-09 1.65954764e-09] [-1.19674193e-10 1.78408201e-10 -1.74661212e-09] [ 1.19674193e-10 -1.78408201e-10 1.74661212e-09] [ 1.70383805e-09 -4.91027827e-10 -2.46918814e-09] [-1.70383805e-09 4.91027827e-10 2.46918814e-09] [-3.64848981e-09 9.41815705e-10 2.33768241e-09] [ 3.64848981e-09 -9.41815705e-10 -2.33768241e-09] [-2.33508481e-09 -2.46758123e-09 -3.85863982e-11] [ 2.33508481e-09 2.46758123e-09 3.85863982e-11] [-4.00849127e-09 4.20269368e-09 -1.13876456e-11] [ 4.00849127e-09 -4.20269368e-09 1.13876456e-11] [-5.68574438e-10 3.59376840e-10 1.09239397e-10] [ 5.68574438e-10 -3.59376840e-10 -1.09239397e-10] [ 7.89518892e-10 -1.64275749e-09 -2.47645572e-09] [-7.89518892e-10 1.64275749e-09 2.47645572e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.43947523e-09 -4.50060801e-10 -1.80196496e-09] [-2.43947523e-09 4.50060801e-10 1.80196496e-09] [ 6.02210938e-10 -3.97172522e-09 1.07978779e-09] [-6.02210938e-10 3.97172522e-09 -1.07978779e-09] [-1.71685370e-09 -3.96867598e-09 -3.20910003e-09] [ 1.71685370e-09 3.96867598e-09 3.20910003e-09]] stress = [ 1.32478238e-11 1.04588553e-10 6.50679412e-11 -1.61831286e-11 6.10630033e-11 -1.02358733e-11] energy per atom = -6.423391334719478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0