element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP24_198_ab_2a Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.1469944 0.1469944 0.1469944 ] [0.6395963 0.65590675 0.05450215] [0.27586633 0.27586633 0.27586633] [0.01823728 0.01823728 0.01823728]] spacegroup = 198 cell = [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]] ========================================= Step Time Energy fmax BFGS: 0 15:04:30 -97.006613 22.3922 BFGS: 1 15:04:30 -108.124991 18.9770 BFGS: 2 15:04:30 -118.291871 19.3942 BFGS: 3 15:04:30 -128.963099 17.1102 BFGS: 4 15:04:30 -138.080516 11.5763 BFGS: 5 15:04:30 -144.999242 14.6610 BFGS: 6 15:04:30 -150.416685 10.6836 BFGS: 7 15:04:30 -154.377261 8.9539 BFGS: 8 15:04:30 -156.827734 6.2920 BFGS: 9 15:04:30 -158.111357 3.8367 BFGS: 10 15:04:30 -158.807324 3.4309 BFGS: 11 15:04:30 -159.254509 3.8923 BFGS: 12 15:04:30 -159.692499 4.1595 BFGS: 13 15:04:30 -160.136631 4.3496 BFGS: 14 15:04:30 -160.587267 4.5101 BFGS: 15 15:04:31 -161.041867 4.6516 BFGS: 16 15:04:31 -161.502858 4.7924 BFGS: 17 15:04:31 -162.006550 4.8796 BFGS: 18 15:04:31 -162.540184 4.9447 BFGS: 19 15:04:31 -163.095431 5.0002 BFGS: 20 15:04:31 -163.669153 5.0569 BFGS: 21 15:04:31 -164.259958 5.1110 BFGS: 22 15:04:31 -164.866633 5.1654 BFGS: 23 15:04:31 -165.489301 5.2202 BFGS: 24 15:04:31 -166.127729 5.2779 BFGS: 25 15:04:31 -166.781294 5.3299 BFGS: 26 15:04:31 -167.448991 5.3843 BFGS: 27 15:04:31 -168.131236 5.4407 BFGS: 28 15:04:31 -168.828293 5.4990 BFGS: 29 15:04:31 -169.540407 5.5593 BFGS: 30 15:04:31 -170.267833 5.6215 BFGS: 31 15:04:31 -171.011036 5.6890 BFGS: 32 15:04:31 -171.770512 5.7540 BFGS: 33 15:04:31 -172.546615 5.8254 BFGS: 34 15:04:31 -173.339424 5.8965 BFGS: 35 15:04:31 -174.149207 5.9696 BFGS: 36 15:04:31 -174.976315 6.0491 BFGS: 37 15:04:31 -175.821759 6.1251 BFGS: 38 15:04:31 -176.685410 6.2092 BFGS: 39 15:04:31 -177.567756 6.2901 BFGS: 40 15:04:31 -178.468960 6.3802 BFGS: 41 15:04:31 -179.390204 6.4675 BFGS: 42 15:04:31 -180.331302 6.5575 BFGS: 43 15:04:31 -181.292759 6.6500 BFGS: 44 15:04:31 -182.275078 6.7453 BFGS: 45 15:04:31 -183.279052 6.8466 BFGS: 46 15:04:31 -184.304873 6.9458 BFGS: 47 15:04:31 -185.353090 7.0492 BFGS: 48 15:04:32 -186.424515 7.1567 BFGS: 49 15:04:32 -187.519840 7.2714 BFGS: 50 15:04:32 -188.638984 7.3819 BFGS: 51 15:04:32 -189.783004 7.5003 BFGS: 52 15:04:32 -190.954135 7.6281 BFGS: 53 15:04:32 -192.152105 7.7539 BFGS: 54 15:04:32 -193.377725 7.8780 BFGS: 55 15:04:32 -194.631012 8.0060 BFGS: 56 15:04:32 -195.914549 8.1517 BFGS: 57 15:04:32 -197.228356 8.2846 BFGS: 58 15:04:32 -198.572478 8.4228 BFGS: 59 15:04:32 -199.947926 8.5681 BFGS: 60 15:04:32 -201.354837 8.7124 BFGS: 61 15:04:32 -202.794614 8.8611 BFGS: 62 15:04:32 -204.268557 9.0222 BFGS: 63 15:04:32 -205.778180 9.1802 BFGS: 64 15:04:32 -207.324180 9.3392 BFGS: 65 15:04:32 -208.907347 9.5023 BFGS: 66 15:04:32 -210.528784 9.6692 BFGS: 67 15:04:32 -212.189837 9.8398 BFGS: 68 15:04:32 -213.892052 10.0177 BFGS: 69 15:04:33 -215.637390 10.1957 BFGS: 70 15:04:33 -217.428428 10.3916 BFGS: 71 15:04:33 -219.268644 10.5784 BFGS: 72 15:04:33 -221.157525 10.7684 BFGS: 73 15:04:33 -223.098103 10.9671 BFGS: 74 15:04:33 -225.092648 11.1644 BFGS: 75 15:04:33 -227.146626 11.3727 BFGS: 76 15:04:33 -229.262931 11.5826 BFGS: 77 15:04:33 -231.447506 11.7947 BFGS: 78 15:04:33 -233.706342 12.0214 BFGS: 79 15:04:33 -236.046517 12.2412 BFGS: 80 15:04:33 -238.479372 12.4771 BFGS: 81 15:04:33 -241.014055 12.7098 BFGS: 82 15:04:33 -243.664828 12.9482 BFGS: 83 15:04:33 -246.449946 13.1927 BFGS: 84 15:04:33 -249.391873 13.4435 BFGS: 85 15:04:33 -252.519188 13.7108 BFGS: 86 15:04:33 -255.862043 13.9700 BFGS: 87 15:04:33 -259.461523 14.2332 BFGS: 88 15:04:33 -263.352333 14.4926 BFGS: 89 15:04:34 -267.567323 14.7430 BFGS: 90 15:04:34 -272.120410 14.9580 BFGS: 91 15:04:34 -276.986696 15.1083 BFGS: 92 15:04:34 -282.058728 15.1600 BFGS: 93 15:04:34 -287.010114 15.0272 BFGS: 94 15:04:34 -291.261561 14.6946 BFGS: 95 15:04:34 -294.649499 14.2756 BFGS: 96 15:04:34 -297.429113 13.8898 BFGS: 97 15:04:34 -299.886451 13.5762 BFGS: 98 15:04:34 -302.185348 13.3274 BFGS: 99 15:04:34 -304.408259 13.1309 BFGS: 100 15:04:34 -306.595750 12.9647 BFGS: 101 15:04:34 -308.765348 12.8251 BFGS: 102 15:04:34 -310.929895 12.6984 BFGS: 103 15:04:34 -313.091279 12.5732 BFGS: 104 15:04:34 -315.256651 12.4522 BFGS: 105 15:04:35 -317.421321 12.3277 BFGS: 106 15:04:35 -319.588364 12.1941 BFGS: 107 15:04:35 -321.748357 12.0523 BFGS: 108 15:04:35 -323.910314 11.9024 BFGS: 109 15:04:35 -326.069482 11.7396 BFGS: 110 15:04:35 -328.220185 11.5550 BFGS: 111 15:04:35 -330.367004 11.3646 BFGS: 112 15:04:35 -332.500488 11.1527 BFGS: 113 15:04:35 -334.623384 10.9319 BFGS: 114 15:04:35 -336.729796 10.6964 BFGS: 115 15:04:35 -338.820204 10.4404 BFGS: 116 15:04:35 -340.892024 10.4709 BFGS: 117 15:04:35 -342.945810 11.1580 BFGS: 118 15:04:35 -344.971615 11.8461 BFGS: 119 15:04:35 -346.976404 12.5400 BFGS: 120 15:04:36 -348.949226 13.2297 BFGS: 121 15:04:36 -350.901542 13.9282 BFGS: 122 15:04:36 -352.813422 14.6115 BFGS: 123 15:04:36 -354.709731 15.3084 BFGS: 124 15:04:36 -356.552913 15.9790 BFGS: 125 15:04:36 -358.396036 16.6722 BFGS: 126 15:04:36 -360.157173 17.2923 BFGS: 127 15:04:36 -361.953546 17.9586 BFGS: 128 15:04:36 -363.634334 18.5280 BFGS: 129 15:04:36 -365.358577 19.1495 BFGS: 130 15:04:36 -366.987515 19.6657 BFGS: 131 15:04:37 -368.627744 20.1742 BFGS: 132 15:04:37 -370.209674 20.6027 BFGS: 133 15:04:37 -371.787862 21.0023 BFGS: 134 15:04:37 -373.330620 21.2966 BFGS: 135 15:04:37 -374.875566 21.5344 BFGS: 136 15:04:37 -376.407053 21.6571 BFGS: 137 15:04:37 -377.964722 21.7124 BFGS: 138 15:04:37 -379.536841 21.6291 BFGS: 139 15:04:38 -381.168208 21.4826 BFGS: 140 15:04:38 -382.836079 21.1956 BFGS: 141 15:04:38 -384.400790 20.7319 BFGS: 142 15:04:38 -386.428282 19.9506 BFGS: 143 15:04:38 -389.437029 18.5322 BFGS: 144 15:04:38 -392.857622 16.9610 BFGS: 145 15:04:38 -396.664675 15.2493 BFGS: 146 15:04:38 -400.874411 13.4312 BFGS: 147 15:04:39 -405.466013 11.5310 BFGS: 148 15:04:39 -410.426358 10.7137 BFGS: 149 15:04:39 -415.287451 10.4848 BFGS: 150 15:04:39 -419.661907 10.2436 BFGS: 151 15:04:39 -423.726546 10.0097 BFGS: 152 15:04:39 -427.509121 9.6322 BFGS: 153 15:04:39 -430.921294 9.0939 BFGS: 154 15:04:40 -433.990888 8.3999 BFGS: 155 15:04:40 -436.631996 7.4962 BFGS: 156 15:04:40 -439.058043 8.6682 BFGS: 157 15:04:40 -441.268895 10.9666 BFGS: 158 15:04:40 -443.419854 13.4262 BFGS: 159 15:04:40 -445.669669 15.8468 BFGS: 160 15:04:40 -447.995450 18.0710 BFGS: 161 15:04:41 -450.432146 20.2243 BFGS: 162 15:04:41 -452.865562 22.1948 BFGS: 163 15:04:41 -455.338640 26.0457 BFGS: 164 15:04:41 -457.745946 29.7710 BFGS: 165 15:04:41 -460.168168 33.9651 BFGS: 166 15:04:41 -462.508715 37.6843 BFGS: 167 15:04:41 -464.861273 41.9357 BFGS: 168 15:04:42 -467.133072 45.4166 BFGS: 169 15:04:42 -469.427429 49.5127 BFGS: 170 15:04:42 -471.657034 52.5913 BFGS: 171 15:04:42 -473.922495 56.2552 BFGS: 172 15:04:42 -476.150685 58.8455 BFGS: 173 15:04:42 -478.426496 61.9531 BFGS: 174 15:04:42 -480.686959 63.9460 BFGS: 175 15:04:43 -483.006964 66.3964 BFGS: 176 15:04:43 -485.334053 67.7252 BFGS: 177 15:04:43 -487.733189 69.4900 BFGS: 178 15:04:43 -490.162799 70.1069 BFGS: 179 15:04:43 -492.688193 71.2103 BFGS: 180 15:04:43 -495.283515 71.1150 BFGS: 181 15:04:44 -498.026050 71.5056 BFGS: 182 15:04:44 -500.903949 70.8366 BFGS: 183 15:04:44 -503.985085 70.5253 BFGS: 184 15:04:44 -507.263150 69.2448 BFGS: 185 15:04:44 -510.781837 68.1291 BFGS: 186 15:04:45 -514.526573 65.9139 BFGS: 187 15:04:45 -518.518202 63.3826 BFGS: 188 15:04:45 -522.683935 59.4892 BFGS: 189 15:04:45 -526.947493 54.4345 BFGS: 190 15:04:45 -531.092359 46.9974 BFGS: 191 15:04:46 -534.753708 36.3067 BFGS: 192 15:04:46 -537.208198 18.8705 BFGS: 193 15:04:46 -537.928409 15.4100 BFGS: 194 15:04:46 -541.696636 9.0599 BFGS: 195 15:04:46 -544.938842 10.0244 BFGS: 196 15:04:46 -548.223401 10.8771 BFGS: 197 15:04:47 -551.653656 11.6236 BFGS: 198 15:04:47 -555.353502 12.2536 BFGS: 199 15:04:47 -559.420599 13.2258 BFGS: 200 15:04:47 -563.930704 15.7440 BFGS: 201 15:04:47 -568.970148 18.0754 BFGS: 202 15:04:47 -574.666416 20.2098 BFGS: 203 15:04:48 -581.172602 22.1253 BFGS: 204 15:04:48 -587.526074 23.7097 BFGS: 205 15:04:48 -593.025381 24.3983 BFGS: 206 15:04:48 -596.723962 23.6685 BFGS: 207 15:04:48 -599.478286 23.0727 BFGS: 208 15:04:48 -602.103223 25.2391 BFGS: 209 15:04:48 -604.927968 25.4600 BFGS: 210 15:04:48 -607.984338 23.7201 BFGS: 211 15:04:49 -611.024635 20.6910 BFGS: 212 15:04:49 -613.825175 17.4380 BFGS: 213 15:04:49 -615.734756 15.1579 BFGS: 214 15:04:49 -616.347739 14.1640 BFGS: 215 15:04:49 -616.700269 13.4938 BFGS: 216 15:04:50 -616.794434 12.6281 BFGS: 217 15:04:50 -616.813499 12.4567 BFGS: 218 15:04:50 -616.846144 12.2477 BFGS: 219 15:04:50 -616.935606 11.8290 BFGS: 220 15:04:51 -617.135124 11.1721 BFGS: 221 15:04:51 -617.652970 13.4662 BFGS: 222 15:04:51 -618.284634 15.0679 BFGS: 223 15:04:51 -618.774791 16.2202 BFGS: 224 15:04:51 -619.307737 14.5214 BFGS: 225 15:04:51 -620.163746 5.5230 BFGS: 226 15:04:51 -620.242183 5.1486 BFGS: 227 15:04:51 -620.316813 5.6340 BFGS: 228 15:04:51 -620.336877 5.6663 BFGS: 229 15:04:51 -620.339595 5.5957 BFGS: 230 15:04:51 -620.339760 5.5834 BFGS: 231 15:04:52 -620.339930 5.5806 BFGS: 232 15:04:52 -620.340239 5.5843 BFGS: 233 15:04:52 -620.341009 5.5964 BFGS: 234 15:04:52 -620.342954 5.6206 BFGS: 235 15:04:52 -620.348050 5.6651 BFGS: 236 15:04:52 -620.361461 5.7443 BFGS: 237 15:04:52 -620.396636 5.8936 BFGS: 238 15:04:52 -620.485364 6.9714 BFGS: 239 15:04:53 -620.733987 8.9808 BFGS: 240 15:04:53 -621.440909 12.6346 BFGS: 241 15:04:53 -622.580345 16.7821 BFGS: 242 15:04:53 -623.520358 20.9526 BFGS: 243 15:04:53 -624.167291 23.7995 BFGS: 244 15:04:53 -625.136797 23.1354 BFGS: 245 15:04:54 -625.353556 22.2857 BFGS: 246 15:04:54 -625.645965 21.3483 BFGS: 247 15:04:54 -627.431953 21.5823 BFGS: 248 15:04:54 -630.538106 20.5746 BFGS: 249 15:04:55 -635.723084 14.9459 BFGS: 250 15:04:55 -639.558089 10.6869 BFGS: 251 15:04:55 -641.222576 6.3198 BFGS: 252 15:04:55 -641.801198 2.6040 BFGS: 253 15:04:56 -642.091545 1.5013 BFGS: 254 15:04:56 -642.133669 0.4535 BFGS: 255 15:04:56 -642.140630 0.1809 BFGS: 256 15:04:56 -642.141035 0.0545 BFGS: 257 15:04:56 -642.141080 0.0048 BFGS: 258 15:04:56 -642.141080 0.0010 BFGS: 259 15:04:56 -642.141080 0.0002 BFGS: 260 15:04:56 -642.141080 0.0000 BFGS: 261 15:04:57 -642.141080 0.0000 BFGS: 262 15:04:57 -642.141080 0.0000 BFGS: 263 15:04:57 -642.141080 0.0000 BFGS: 264 15:04:57 -642.141080 0.0000 BFGS: 265 15:04:57 -642.141080 0.0000 BFGS: 266 15:04:57 -642.141080 0.0000 BFGS: 267 15:04:57 -642.141080 0.0000 Minimization converged after 267 steps. Maximum force component: 7.458930078638777e-09 eV/Angstrom Maximum stress component: 5.311989174755635e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[0.00430831 0.00430831 0.00430831] [0.49569169 0.99569169 0.50430831] [0.99569169 0.50430831 0.49569169] [0.50430831 0.49569169 0.99569169] [0.493426 0.7848202 0.02690516] [0.006574 0.2151798 0.52690516] [0.506574 0.2848202 0.47309484] [0.993426 0.7151798 0.97309484] [0.02690516 0.493426 0.7848202 ] [0.52690516 0.006574 0.2151798 ] [0.47309484 0.506574 0.2848202 ] [0.97309484 0.993426 0.7151798 ] [0.7848202 0.02690516 0.493426 ] [0.2151798 0.52690516 0.006574 ] [0.2848202 0.47309484 0.506574 ] [0.7151798 0.97309484 0.993426 ] [0.22967303 0.22967303 0.22967303] [0.27032697 0.77032697 0.72967303] [0.77032697 0.72967303 0.27032697] [0.72967303 0.27032697 0.77032697] [0.71826588 0.71826588 0.71826588] [0.78173412 0.28173412 0.21826588] [0.28173412 0.21826588 0.78173412] [0.21826588 0.78173412 0.28173412]] cellpar = Cell([4.4948879995038995, 4.4948879995038995, 4.4948879995038995]) forces = [[ 3.48544340e-09 3.48544340e-09 3.48544340e-09] [-3.48544340e-09 -3.48544340e-09 3.48544340e-09] [-3.48544340e-09 3.48544340e-09 -3.48544340e-09] [ 3.48544340e-09 -3.48544340e-09 -3.48544340e-09] [ 4.60943107e-09 1.70820788e-09 1.58957972e-09] [-4.60943107e-09 -1.70820788e-09 1.58957972e-09] [-4.60943107e-09 1.70820788e-09 -1.58957972e-09] [ 4.60943107e-09 -1.70820788e-09 -1.58957972e-09] [ 1.58957972e-09 4.60943107e-09 1.70820788e-09] [ 1.58957972e-09 -4.60943107e-09 -1.70820788e-09] [-1.58957972e-09 -4.60943107e-09 1.70820788e-09] [-1.58957972e-09 4.60943107e-09 -1.70820788e-09] [ 1.70820788e-09 1.58957972e-09 4.60943107e-09] [-1.70820788e-09 1.58957972e-09 -4.60943107e-09] [ 1.70820788e-09 -1.58957972e-09 -4.60943107e-09] [-1.70820788e-09 -1.58957972e-09 4.60943107e-09] [ 7.45893008e-09 7.45893008e-09 7.45893008e-09] [-7.45893008e-09 -7.45893008e-09 7.45893008e-09] [-7.45893008e-09 7.45893008e-09 -7.45893008e-09] [ 7.45893008e-09 -7.45893008e-09 -7.45893008e-09] [-2.35864637e-09 -2.35864637e-09 -2.35864637e-09] [ 2.35864637e-09 2.35864637e-09 -2.35864637e-09] [ 2.35864637e-09 -2.35864637e-09 2.35864637e-09] [-2.35864637e-09 2.35864637e-09 2.35864637e-09]] stress = [-5.31198917e-11 -5.31198917e-11 -5.31198917e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -26.75587835258366 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0