element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP54_1_36a_18a 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', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3202', '1.0000361', '1.2523136', '89.9705', '89.9357', '60.0159', '0.16841807', '0.14538823', '0.3283839', '0.50129264', '0.97636214', '0.4951613', '0.16772974', '0.64322092', '0.82826767', '0.83586429', '0.81102011', '0.16177783', '0.50187776', '0.47712378', '0.49486749', '0.16759484', '0.14315026', '0.82854154', '0.33170648', '0.81279485', '0.16202791', '4.7266743e-05', '0.47856483', '0.49491902', '0.66745447', '0.14445826', '0.82868691', '0.50286877', '0.47791053', '0.74256875', '0.83388995', '0.8113079', '0.6619956', '0.50129427', '0.47813422', '0.99491978', '0.17000663', '0.64170147', '0.32842022', '0.83490331', '0.31059238', '0.6616935', '0.50265842', '0.97525496', '0.99529454', '0.66494074', '0.14464647', '0.32856023', '0.33440054', '0.81003778', '0.66176605', '0.99982852', '0.47735642', '0.99484438', '0.5038431', '0.97223379', '0.24283776', '0.8355214', '0.30783606', '0.1615761', '0.83748836', '0.81270284', '0.40936147', '0.17046774', '0.14599636', '0.076034324', '0.33037201', '0.81324858', '0.4096941', '0.99832346', '0.47915726', '0.74264889', '0.6630945', '0.14662828', '0.076212693', '0.83625802', '0.30591232', '0.40916067', '0.50156492', '0.97458405', '0.7429329', '0.16962555', '0.63926541', '0.075956058', '0.83622246', '0.81275723', '0.90953505', '0.50404499', '0.48080864', '0.24247842', '0.66397955', '0.14542994', '0.5763794', '0.33103474', '0.81149767', '0.90942846', '0.99641919', '0.47918885', '0.24248924', '0.16978535', '0.64087147', '0.57607738', '0.83602194', '0.307634', '0.90943002', '0.16916413', '0.14651874', '0.57605857', '0.29289799', '0.019864135', '0.45227472', '0.95940805', '0.68614336', '0.78555819', '0.6264062', '0.3529395', '0.11873453', '0.66712847', '0.26862175', '0.45228298', '0.33369741', '0.93529372', '0.78562206', '0.00025401606', '0.60232371', '0.11863546', '0.043715047', '0.64352185', '0.45216994', '0.70976029', '0.31016807', '0.78561834', '0.37659026', '0.97681228', '0.11914487', '0.33425678', '0.68650196', '0.28585589', '0.66740546', '0.019324179', '0.95255163', '0.0005829139', '0.35318287', '0.61882564', '0.71001143', '0.93563212', '0.28573879', '0.042947091', '0.26880363', '0.95238364', '0.37669737', '0.60197813', '0.6188584', '0.95965243', '0.30963278', '0.2854007', '0.29282239', '0.64294248', '0.95208091', '0.62567829', '0.97696645', '0.6191752'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[1.6841807e-01 1.4538823e-01 3.2838390e-01] [5.0129264e-01 9.7636214e-01 4.9516130e-01] [1.6772974e-01 6.4322092e-01 8.2826767e-01] [8.3586429e-01 8.1102011e-01 1.6177783e-01] [5.0187776e-01 4.7712378e-01 4.9486749e-01] [1.6759484e-01 1.4315026e-01 8.2854154e-01] [3.3170648e-01 8.1279485e-01 1.6202791e-01] [4.7266743e-05 4.7856483e-01 4.9491902e-01] [6.6745447e-01 1.4445826e-01 8.2868691e-01] [5.0286877e-01 4.7791053e-01 7.4256875e-01] [8.3388995e-01 8.1130790e-01 6.6199560e-01] [5.0129427e-01 4.7813422e-01 9.9491978e-01] [1.7000663e-01 6.4170147e-01 3.2842022e-01] [8.3490331e-01 3.1059238e-01 6.6169350e-01] [5.0265842e-01 9.7525496e-01 9.9529454e-01] [6.6494074e-01 1.4464647e-01 3.2856023e-01] [3.3440054e-01 8.1003778e-01 6.6176605e-01] [9.9982852e-01 4.7735642e-01 9.9484438e-01] [5.0384310e-01 9.7223379e-01 2.4283776e-01] [8.3552140e-01 3.0783606e-01 1.6157610e-01] [8.3748836e-01 8.1270284e-01 4.0936147e-01] [1.7046774e-01 1.4599636e-01 7.6034324e-02] [3.3037201e-01 8.1324858e-01 4.0969410e-01] [9.9832346e-01 4.7915726e-01 7.4264889e-01] [6.6309450e-01 1.4662828e-01 7.6212693e-02] [8.3625802e-01 3.0591232e-01 4.0916067e-01] [5.0156492e-01 9.7458405e-01 7.4293290e-01] [1.6962555e-01 6.3926541e-01 7.5956058e-02] [8.3622246e-01 8.1275723e-01 9.0953505e-01] [5.0404499e-01 4.8080864e-01 2.4247842e-01] [6.6397955e-01 1.4542994e-01 5.7637940e-01] [3.3103474e-01 8.1149767e-01 9.0942846e-01] [9.9641919e-01 4.7918885e-01 2.4248924e-01] [1.6978535e-01 6.4087147e-01 5.7607738e-01] [8.3602194e-01 3.0763400e-01 9.0943002e-01] [1.6916413e-01 1.4651874e-01 5.7605857e-01] [2.9289799e-01 1.9864135e-02 4.5227472e-01] [9.5940805e-01 6.8614336e-01 7.8555819e-01] [6.2640620e-01 3.5293950e-01 1.1873453e-01] [6.6712847e-01 2.6862175e-01 4.5228298e-01] [3.3369741e-01 9.3529372e-01 7.8562206e-01] [2.5401606e-04 6.0232371e-01 1.1863546e-01] [4.3715047e-02 6.4352185e-01 4.5216994e-01] [7.0976029e-01 3.1016807e-01 7.8561834e-01] [3.7659026e-01 9.7681228e-01 1.1914487e-01] [3.3425678e-01 6.8650196e-01 2.8585589e-01] [6.6740546e-01 1.9324179e-02 9.5255163e-01] [5.8291390e-04 3.5318287e-01 6.1882564e-01] [7.1001143e-01 9.3563212e-01 2.8573879e-01] [4.2947091e-02 2.6880363e-01 9.5238364e-01] [3.7669737e-01 6.0197813e-01 6.1885840e-01] [9.5965243e-01 3.0963278e-01 2.8540070e-01] [2.9282239e-01 6.4294248e-01 9.5208091e-01] [6.2567829e-01 9.7696645e-01 6.1917520e-01]] spacegroup = 1 cell = [[8.3202, 0, 0], [4.1582501872512, 7.2069185946717, 0], [0.011693247130277, -0.00055313212881862, 10.419493423963]] ========================================= Step Time Energy fmax BFGS: 0 16:05:51 -75.525760 0.232405 BFGS: 1 16:05:51 -75.552175 0.187694 BFGS: 2 16:05:51 -75.600754 0.028243 BFGS: 3 16:05:51 -75.601083 0.026655 BFGS: 4 16:05:51 -75.603321 0.015124 BFGS: 5 16:05:52 -75.603403 0.014768 BFGS: 6 16:05:52 -75.603463 0.014506 BFGS: 7 16:05:52 -75.603524 0.014388 BFGS: 8 16:05:52 -75.603585 0.014423 BFGS: 9 16:05:52 -75.603630 0.014524 BFGS: 10 16:05:52 -75.603685 0.014579 BFGS: 11 16:05:52 -75.603783 0.014702 BFGS: 12 16:05:53 -75.603957 0.013825 BFGS: 13 16:05:53 -75.604199 0.017457 BFGS: 14 16:05:53 -75.604439 0.018739 BFGS: 15 16:05:53 -75.604613 0.021164 BFGS: 16 16:05:53 -75.604729 0.017263 BFGS: 17 16:05:53 -75.604810 0.009902 BFGS: 18 16:05:53 -75.604869 0.010556 BFGS: 19 16:05:54 -75.604923 0.014231 BFGS: 20 16:05:54 -75.604997 0.017019 BFGS: 21 16:05:54 -75.605110 0.017817 BFGS: 22 16:05:54 -75.605245 0.015042 BFGS: 23 16:05:54 -75.605350 0.012735 BFGS: 24 16:05:54 -75.605413 0.011229 BFGS: 25 16:05:54 -75.605467 0.011471 BFGS: 26 16:05:55 -75.605535 0.011258 BFGS: 27 16:05:55 -75.605600 0.008053 BFGS: 28 16:05:55 -75.605640 0.006841 BFGS: 29 16:05:55 -75.605661 0.006534 BFGS: 30 16:05:55 -75.605679 0.006295 BFGS: 31 16:05:55 -75.605700 0.006676 BFGS: 32 16:05:56 -75.605722 0.006774 BFGS: 33 16:05:56 -75.605742 0.007877 BFGS: 34 16:05:56 -75.605763 0.007973 BFGS: 35 16:05:56 -75.605788 0.006145 BFGS: 36 16:05:56 -75.605809 0.005131 BFGS: 37 16:05:56 -75.605820 0.004525 BFGS: 38 16:05:56 -75.605826 0.004378 BFGS: 39 16:05:57 -75.605832 0.003308 BFGS: 40 16:05:57 -75.605839 0.003168 BFGS: 41 16:05:57 -75.605846 0.003320 BFGS: 42 16:05:57 -75.605850 0.003380 BFGS: 43 16:05:57 -75.605854 0.003488 BFGS: 44 16:05:57 -75.605861 0.003326 BFGS: 45 16:05:58 -75.605869 0.003313 BFGS: 46 16:05:58 -75.605876 0.003779 BFGS: 47 16:05:58 -75.605881 0.003679 BFGS: 48 16:05:58 -75.605885 0.003174 BFGS: 49 16:05:58 -75.605889 0.002524 BFGS: 50 16:05:58 -75.605893 0.002270 BFGS: 51 16:05:58 -75.605896 0.002203 BFGS: 52 16:05:59 -75.605899 0.002283 BFGS: 53 16:05:59 -75.605901 0.002068 BFGS: 54 16:05:59 -75.605904 0.002206 BFGS: 55 16:05:59 -75.605908 0.002630 BFGS: 56 16:05:59 -75.605911 0.002654 BFGS: 57 16:05:59 -75.605913 0.002134 BFGS: 58 16:05:59 -75.605917 0.002100 BFGS: 59 16:05:59 -75.605920 0.002268 BFGS: 60 16:06:00 -75.605923 0.002048 BFGS: 61 16:06:00 -75.605925 0.001839 BFGS: 62 16:06:00 -75.605927 0.001489 BFGS: 63 16:06:00 -75.605928 0.001387 BFGS: 64 16:06:00 -75.605930 0.001495 BFGS: 65 16:06:00 -75.605931 0.001726 BFGS: 66 16:06:01 -75.605932 0.001616 BFGS: 67 16:06:01 -75.605934 0.001413 BFGS: 68 16:06:01 -75.605935 0.001406 BFGS: 69 16:06:01 -75.605936 0.001451 BFGS: 70 16:06:01 -75.605937 0.001481 BFGS: 71 16:06:01 -75.605938 0.001341 BFGS: 72 16:06:01 -75.605939 0.001121 BFGS: 73 16:06:01 -75.605940 0.001156 BFGS: 74 16:06:02 -75.605941 0.001257 BFGS: 75 16:06:02 -75.605941 0.001293 BFGS: 76 16:06:02 -75.605942 0.001249 BFGS: 77 16:06:02 -75.605943 0.001175 BFGS: 78 16:06:02 -75.605944 0.001184 BFGS: 79 16:06:02 -75.605945 0.001288 BFGS: 80 16:06:02 -75.605946 0.001270 BFGS: 81 16:06:03 -75.605946 0.001207 BFGS: 82 16:06:03 -75.605947 0.001128 BFGS: 83 16:06:03 -75.605948 0.001016 BFGS: 84 16:06:03 -75.605949 0.001128 BFGS: 85 16:06:03 -75.605949 0.001229 BFGS: 86 16:06:03 -75.605950 0.001255 BFGS: 87 16:06:03 -75.605951 0.001387 BFGS: 88 16:06:04 -75.605953 0.001726 BFGS: 89 16:06:04 -75.605955 0.002026 BFGS: 90 16:06:04 -75.605956 0.001734 BFGS: 91 16:06:04 -75.605957 0.001493 BFGS: 92 16:06:04 -75.605958 0.001219 BFGS: 93 16:06:04 -75.605959 0.001149 BFGS: 94 16:06:04 -75.605960 0.001449 BFGS: 95 16:06:05 -75.605961 0.001560 BFGS: 96 16:06:05 -75.605962 0.001685 BFGS: 97 16:06:05 -75.605964 0.001765 BFGS: 98 16:06:05 -75.605966 0.001749 BFGS: 99 16:06:05 -75.605967 0.001713 BFGS: 100 16:06:05 -75.605969 0.001775 BFGS: 101 16:06:05 -75.605970 0.001686 BFGS: 102 16:06:06 -75.605972 0.001791 BFGS: 103 16:06:06 -75.605975 0.002304 BFGS: 104 16:06:06 -75.605978 0.002771 BFGS: 105 16:06:06 -75.605981 0.002627 BFGS: 106 16:06:06 -75.605984 0.002884 BFGS: 107 16:06:06 -75.605988 0.003117 BFGS: 108 16:06:06 -75.605993 0.002760 BFGS: 109 16:06:06 -75.605997 0.002830 BFGS: 110 16:06:07 -75.606001 0.002954 BFGS: 111 16:06:07 -75.606004 0.002595 BFGS: 112 16:06:07 -75.606008 0.002153 BFGS: 113 16:06:07 -75.606011 0.002831 BFGS: 114 16:06:07 -75.606015 0.002873 BFGS: 115 16:06:07 -75.606018 0.002685 BFGS: 116 16:06:07 -75.606022 0.002220 BFGS: 117 16:06:08 -75.606027 0.002822 BFGS: 118 16:06:08 -75.606031 0.002878 BFGS: 119 16:06:08 -75.606035 0.002744 BFGS: 120 16:06:08 -75.606040 0.002925 BFGS: 121 16:06:08 -75.606045 0.002731 BFGS: 122 16:06:08 -75.606050 0.003387 BFGS: 123 16:06:08 -75.606054 0.003039 BFGS: 124 16:06:09 -75.606056 0.002200 BFGS: 125 16:06:09 -75.606059 0.002112 BFGS: 126 16:06:09 -75.606063 0.001857 BFGS: 127 16:06:09 -75.606065 0.002190 BFGS: 128 16:06:09 -75.606068 0.002173 BFGS: 129 16:06:09 -75.606069 0.002078 BFGS: 130 16:06:09 -75.606072 0.002087 BFGS: 131 16:06:10 -75.606076 0.002055 BFGS: 132 16:06:10 -75.606079 0.002054 BFGS: 133 16:06:10 -75.606081 0.001904 BFGS: 134 16:06:10 -75.606083 0.001803 BFGS: 135 16:06:10 -75.606085 0.001879 BFGS: 136 16:06:10 -75.606088 0.001725 BFGS: 137 16:06:10 -75.606090 0.001723 BFGS: 138 16:06:11 -75.606091 0.001606 BFGS: 139 16:06:11 -75.606092 0.001408 BFGS: 140 16:06:11 -75.606094 0.001542 BFGS: 141 16:06:11 -75.606096 0.001715 BFGS: 142 16:06:11 -75.606098 0.001789 BFGS: 143 16:06:11 -75.606099 0.001614 BFGS: 144 16:06:11 -75.606100 0.001585 BFGS: 145 16:06:12 -75.606101 0.001327 BFGS: 146 16:06:12 -75.606102 0.001066 BFGS: 147 16:06:12 -75.606103 0.001021 BFGS: 148 16:06:12 -75.606104 0.000802 BFGS: 149 16:06:12 -75.606104 0.000800 BFGS: 150 16:06:12 -75.606104 0.000799 BFGS: 151 16:06:12 -75.606105 0.000793 BFGS: 152 16:06:13 -75.606105 0.000788 BFGS: 153 16:06:13 -75.606105 0.000784 BFGS: 154 16:06:13 -75.606106 0.000783 BFGS: 155 16:06:13 -75.606106 0.000780 BFGS: 156 16:06:13 -75.606107 0.000983 BFGS: 157 16:06:13 -75.606107 0.000922 BFGS: 158 16:06:13 -75.606107 0.000803 BFGS: 159 16:06:14 -75.606108 0.000787 BFGS: 160 16:06:14 -75.606108 0.000784 BFGS: 161 16:06:14 -75.606108 0.000868 BFGS: 162 16:06:14 -75.606109 0.001047 BFGS: 163 16:06:14 -75.606109 0.001057 BFGS: 164 16:06:14 -75.606110 0.001215 BFGS: 165 16:06:14 -75.606111 0.001405 BFGS: 166 16:06:14 -75.606112 0.001453 BFGS: 167 16:06:15 -75.606114 0.001793 BFGS: 168 16:06:15 -75.606115 0.001657 BFGS: 169 16:06:15 -75.606116 0.001419 BFGS: 170 16:06:15 -75.606117 0.001516 BFGS: 171 16:06:15 -75.606119 0.001474 BFGS: 172 16:06:15 -75.606120 0.001563 BFGS: 173 16:06:15 -75.606120 0.001512 BFGS: 174 16:06:15 -75.606122 0.001321 BFGS: 175 16:06:16 -75.606123 0.001403 BFGS: 176 16:06:16 -75.606124 0.001403 BFGS: 177 16:06:16 -75.606126 0.001443 BFGS: 178 16:06:16 -75.606127 0.001432 BFGS: 179 16:06:16 -75.606128 0.001310 BFGS: 180 16:06:16 -75.606129 0.001309 BFGS: 181 16:06:16 -75.606130 0.001225 BFGS: 182 16:06:16 -75.606130 0.001279 BFGS: 183 16:06:17 -75.606131 0.001193 BFGS: 184 16:06:17 -75.606132 0.000910 BFGS: 185 16:06:17 -75.606132 0.000836 BFGS: 186 16:06:17 -75.606133 0.000749 BFGS: 187 16:06:17 -75.606133 0.000709 BFGS: 188 16:06:17 -75.606133 0.000710 BFGS: 189 16:06:17 -75.606133 0.000494 BFGS: 190 16:06:17 -75.606134 0.000479 BFGS: 191 16:06:18 -75.606134 0.000394 BFGS: 192 16:06:18 -75.606134 0.000348 BFGS: 193 16:06:18 -75.606134 0.000309 BFGS: 194 16:06:18 -75.606134 0.000292 BFGS: 195 16:06:18 -75.606134 0.000293 BFGS: 196 16:06:18 -75.606134 0.000249 BFGS: 197 16:06:18 -75.606134 0.000220 BFGS: 198 16:06:18 -75.606134 0.000205 BFGS: 199 16:06:19 -75.606134 0.000207 BFGS: 200 16:06:19 -75.606134 0.000177 BFGS: 201 16:06:19 -75.606134 0.000182 BFGS: 202 16:06:19 -75.606134 0.000188 BFGS: 203 16:06:19 -75.606134 0.000194 BFGS: 204 16:06:19 -75.606134 0.000162 BFGS: 205 16:06:19 -75.606134 0.000160 BFGS: 206 16:06:20 -75.606134 0.000162 BFGS: 207 16:06:20 -75.606134 0.000161 BFGS: 208 16:06:20 -75.606134 0.000156 BFGS: 209 16:06:20 -75.606134 0.000150 BFGS: 210 16:06:20 -75.606134 0.000145 BFGS: 211 16:06:20 -75.606134 0.000145 BFGS: 212 16:06:20 -75.606134 0.000151 BFGS: 213 16:06:20 -75.606134 0.000176 BFGS: 214 16:06:21 -75.606134 0.000159 BFGS: 215 16:06:21 -75.606134 0.000143 BFGS: 216 16:06:21 -75.606134 0.000137 BFGS: 217 16:06:21 -75.606134 0.000131 BFGS: 218 16:06:21 -75.606134 0.000135 BFGS: 219 16:06:21 -75.606134 0.000130 BFGS: 220 16:06:21 -75.606134 0.000128 BFGS: 221 16:06:21 -75.606134 0.000129 BFGS: 222 16:06:22 -75.606134 0.000165 BFGS: 223 16:06:22 -75.606134 0.000184 BFGS: 224 16:06:22 -75.606134 0.000188 BFGS: 225 16:06:22 -75.606134 0.000170 BFGS: 226 16:06:22 -75.606134 0.000171 BFGS: 227 16:06:22 -75.606134 0.000147 BFGS: 228 16:06:22 -75.606134 0.000117 BFGS: 229 16:06:22 -75.606135 0.000094 BFGS: 230 16:06:23 -75.606135 0.000089 BFGS: 231 16:06:23 -75.606135 0.000071 BFGS: 232 16:06:23 -75.606135 0.000056 BFGS: 233 16:06:23 -75.606135 0.000055 BFGS: 234 16:06:23 -75.606135 0.000057 BFGS: 235 16:06:23 -75.606135 0.000056 BFGS: 236 16:06:23 -75.606135 0.000043 BFGS: 237 16:06:23 -75.606135 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0.000000 BFGS: 1028 16:08:33 -75.606135 0.000000 BFGS: 1029 16:08:34 -75.606135 0.000000 BFGS: 1030 16:08:34 -75.606135 0.000000 BFGS: 1031 16:08:34 -75.606135 0.000000 BFGS: 1032 16:08:34 -75.606135 0.000000 BFGS: 1033 16:08:34 -75.606135 0.000000 BFGS: 1034 16:08:34 -75.606135 0.000000 BFGS: 1035 16:08:35 -75.606135 0.000000 BFGS: 1036 16:08:35 -75.606135 0.000000 BFGS: 1037 16:08:35 -75.606135 0.000000 BFGS: 1038 16:08:35 -75.606135 0.000000 BFGS: 1039 16:08:35 -75.606135 0.000000 BFGS: 1040 16:08:35 -75.606135 0.000000 BFGS: 1041 16:08:35 -75.606135 0.000000 BFGS: 1042 16:08:36 -75.606135 0.000000 BFGS: 1043 16:08:36 -75.606135 0.000000 BFGS: 1044 16:08:36 -75.606135 0.000000 BFGS: 1045 16:08:36 -75.606135 0.000000 BFGS: 1046 16:08:36 -75.606135 0.000000 BFGS: 1047 16:08:36 -75.606135 0.000000 BFGS: 1048 16:08:37 -75.606135 0.000000 BFGS: 1049 16:08:37 -75.606135 0.000000 BFGS: 1050 16:08:37 -75.606135 0.000000 BFGS: 1051 16:08:37 -75.606135 0.000000 BFGS: 1052 16:08:37 -75.606135 0.000000 BFGS: 1053 16:08:37 -75.606135 0.000000 BFGS: 1054 16:08:37 -75.606135 0.000000 BFGS: 1055 16:08:38 -75.606135 0.000000 BFGS: 1056 16:08:38 -75.606135 0.000000 BFGS: 1057 16:08:38 -75.606135 0.000000 BFGS: 1058 16:08:38 -75.606135 0.000000 BFGS: 1059 16:08:38 -75.606135 0.000000 BFGS: 1060 16:08:38 -75.606135 0.000000 BFGS: 1061 16:08:38 -75.606135 0.000000 BFGS: 1062 16:08:39 -75.606135 0.000000 BFGS: 1063 16:08:39 -75.606135 0.000000 BFGS: 1064 16:08:39 -75.606135 0.000000 BFGS: 1065 16:08:39 -75.606135 0.000000 BFGS: 1066 16:08:39 -75.606135 0.000000 BFGS: 1067 16:08:39 -75.606135 0.000000 BFGS: 1068 16:08:39 -75.606135 0.000000 BFGS: 1069 16:08:40 -75.606135 0.000000 BFGS: 1070 16:08:40 -75.606135 0.000000 BFGS: 1071 16:08:40 -75.606135 0.000000 BFGS: 1072 16:08:40 -75.606135 0.000000 BFGS: 1073 16:08:40 -75.606135 0.000000 BFGS: 1074 16:08:40 -75.606135 0.000000 BFGS: 1075 16:08:40 -75.606135 0.000000 BFGS: 1076 16:08:41 -75.606135 0.000000 BFGS: 1077 16:08:41 -75.606135 0.000000 BFGS: 1078 16:08:41 -75.606135 0.000000 BFGS: 1079 16:08:41 -75.606135 0.000000 BFGS: 1080 16:08:41 -75.606135 0.000000 BFGS: 1081 16:08:41 -75.606135 0.000000 BFGS: 1082 16:08:41 -75.606135 0.000000 BFGS: 1083 16:08:42 -75.606135 0.000000 BFGS: 1084 16:08:42 -75.606135 0.000000 BFGS: 1085 16:08:42 -75.606135 0.000000 BFGS: 1086 16:08:42 -75.606135 0.000000 BFGS: 1087 16:08:42 -75.606135 0.000000 BFGS: 1088 16:08:42 -75.606135 0.000000 BFGS: 1089 16:08:42 -75.606135 0.000000 BFGS: 1090 16:08:43 -75.606135 0.000000 BFGS: 1091 16:08:43 -75.606135 0.000000 BFGS: 1092 16:08:43 -75.606135 0.000000 BFGS: 1093 16:08:43 -75.606135 0.000000 BFGS: 1094 16:08:43 -75.606135 0.000000 BFGS: 1095 16:08:43 -75.606135 0.000000 BFGS: 1096 16:08:43 -75.606135 0.000000 BFGS: 1097 16:08:43 -75.606135 0.000000 BFGS: 1098 16:08:44 -75.606135 0.000000 BFGS: 1099 16:08:44 -75.606135 0.000000 BFGS: 1100 16:08:44 -75.606135 0.000000 BFGS: 1101 16:08:44 -75.606135 0.000000 BFGS: 1102 16:08:44 -75.606135 0.000000 BFGS: 1103 16:08:44 -75.606135 0.000000 BFGS: 1104 16:08:44 -75.606135 0.000000 BFGS: 1105 16:08:45 -75.606135 0.000000 BFGS: 1106 16:08:45 -75.606135 0.000000 BFGS: 1107 16:08:45 -75.606135 0.000000 BFGS: 1108 16:08:45 -75.606135 0.000000 BFGS: 1109 16:08:45 -75.606135 0.000000 BFGS: 1110 16:08:45 -75.606135 0.000000 BFGS: 1111 16:08:45 -75.606135 0.000000 BFGS: 1112 16:08:45 -75.606135 0.000000 BFGS: 1113 16:08:46 -75.606135 0.000000 BFGS: 1114 16:08:46 -75.606135 0.000000 BFGS: 1115 16:08:46 -75.606135 0.000000 BFGS: 1116 16:08:46 -75.606135 0.000000 BFGS: 1117 16:08:46 -75.606135 0.000000 BFGS: 1118 16:08:46 -75.606135 0.000000 BFGS: 1119 16:08:46 -75.606135 0.000000 BFGS: 1120 16:08:47 -75.606135 0.000000 BFGS: 1121 16:08:47 -75.606135 0.000000 BFGS: 1122 16:08:47 -75.606135 0.000000 BFGS: 1123 16:08:47 -75.606135 0.000000 BFGS: 1124 16:08:47 -75.606135 0.000000 BFGS: 1125 16:08:47 -75.606135 0.000000 BFGS: 1126 16:08:47 -75.606135 0.000000 Minimization converged after 1126 steps. Maximum force component: 4.4424463629576383e-10 eV/Angstrom Maximum stress component: 6.269578320000151e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.16904117 0.1483901 0.33000674] [0.50237451 0.97152835 0.49667341] [0.16904117 0.63819502 0.83000674] [0.83890807 0.81185654 0.16334007] [0.50557473 0.47852321 0.49667341] [0.1722414 0.14518988 0.83000674] [0.32871298 0.81505677 0.16334007] [0.99537965 0.48172344 0.49667341] [0.66204631 0.1483901 0.83000674] [0.5078482 0.48028345 0.741529 ] [0.83570784 0.81505677 0.66334007] [0.50237451 0.48172344 0.99667341] [0.1722414 0.63819502 0.33000674] [0.83890807 0.30486168 0.66334007] [0.50557474 0.97152835 0.99667341] [0.66204631 0.14518988 0.33000674] [0.32871298 0.81185654 0.66334007] [0.99537965 0.47852321 0.99667341] [0.5078482 0.96749465 0.241529 ] [0.83570784 0.30486168 0.16334007] [0.84118153 0.81361679 0.40819567] [0.17451486 0.14695012 0.07486234] [0.32467928 0.81733023 0.40819567] [0.99134594 0.4839969 0.741529 ] [0.65801261 0.15066357 0.07486234] [0.83746808 0.30082798 0.40819567] [0.50413475 0.96749464 0.741529 ] [0.17080142 0.63416131 0.07486234] [0.83746808 0.81733023 0.90819567] [0.50413475 0.4839969 0.241529 ] [0.65801261 0.14695012 0.57486234] [0.32467927 0.81361679 0.90819567] [0.99134594 0.48028345 0.241529 ] [0.17451486 0.63416131 0.57486234] [0.84118153 0.30082798 0.90819567] [0.17080142 0.15066357 0.57486234] [0.2941567 0.01947515 0.45190315] [0.96082337 0.68614182 0.78523648] [0.62749004 0.35280848 0.11856981] [0.66584574 0.27030541 0.45190315] [0.3325124 0.93697207 0.78523648] [0.99917907 0.60363874 0.11856981] [0.04332645 0.64199444 0.45190315] [0.70999311 0.30866111 0.78523648] [0.37665978 0.97532777 0.11856981] [0.3325124 0.68614182 0.28523648] [0.66584574 0.01947515 0.95190315] [0.99917907 0.35280848 0.61856981] [0.70999311 0.93697207 0.28523648] [0.04332645 0.27030541 0.95190315] [0.37665978 0.60363874 0.61856981] [0.96082337 0.30866111 0.28523648] [0.2941567 0.64199444 0.95190315] [0.62749004 0.97532777 0.61856981]] cellpar = Cell([[8.332883425137155, 0.0010692578865613097, -0.004675176820998366], [4.165515833201925, 7.217024473640273, -0.0021457023918132743], [0.005833317261259547, -0.0002756937027412368, 10.397029252382913]]) forces = [[ 1.30544231e-10 1.19084010e-10 -1.30480760e-13] [ 1.98282792e-11 1.55625920e-10 7.36711962e-11] [-2.64565921e-11 3.26794804e-10 6.90505823e-11] [ 7.64192269e-11 -1.59727204e-10 4.59046317e-11] [ 4.88805553e-12 -1.83382870e-10 -4.56727127e-12] [ 6.06635114e-11 -1.54320557e-10 2.96591493e-11] [-3.44073714e-10 1.92775073e-12 -1.18532817e-10] [-4.44244636e-10 1.19413863e-10 -6.61477059e-11] [-3.31669271e-10 -1.71936551e-11 -9.01650257e-11] [-1.94002836e-10 -2.10991421e-10 3.37286978e-12] [ 1.28043468e-10 1.00796563e-10 -3.09934725e-12] [ 1.25001917e-10 1.05119227e-10 -2.64088861e-11] [-1.41128577e-10 -7.44431651e-11 -9.46948317e-11] [-1.76573034e-10 -8.41499736e-11 -7.16944708e-11] [-1.71213015e-10 1.86597100e-11 -7.52599803e-11] [ 9.67942974e-11 -1.88121470e-10 6.06723413e-11] [ 1.29927414e-10 -2.60289864e-10 2.94251877e-11] [ 2.29267423e-10 -2.73572089e-10 1.49268477e-10] [-1.07988723e-11 -2.97452351e-10 -7.26712024e-11] [ 3.50313077e-11 3.27307190e-10 6.28698883e-11] [-1.24074975e-11 -6.94720020e-11 2.84796241e-11] [-1.95119015e-10 -1.95442588e-10 4.52275492e-11] [-1.17514522e-10 1.79976554e-10 -1.09495211e-10] [-1.57120557e-10 2.51548599e-10 -6.22730747e-11] [-1.04467600e-10 2.16012724e-10 -9.07568419e-11] [ 1.59472545e-10 6.45856802e-11 5.77615299e-11] [ 1.84100239e-10 6.20264233e-11 4.34501763e-11] [ 2.03284242e-10 1.30786890e-10 8.08418665e-11] [-9.09695142e-11 1.75282199e-10 -1.38153861e-11] [ 1.60793810e-11 1.72700365e-10 -5.63679917e-11] [ 3.34189808e-10 -4.40031432e-11 8.16181902e-11] [ 3.63049911e-10 -1.75258116e-11 8.05185408e-11] [ 3.73658765e-10 -2.62230297e-11 1.58124032e-10] [-6.16228833e-11 -2.67066512e-10 -9.16529151e-11] [-4.47379277e-11 -2.61820571e-10 -4.03622146e-11] [ 5.77651941e-11 2.56858611e-10 -1.63451020e-11] [-4.93837059e-11 1.88979400e-10 -3.41122239e-11] [-7.98575798e-11 2.12032912e-10 6.44106619e-12] [-5.40213769e-11 2.36498429e-10 -7.10168405e-11] [ 1.08894280e-10 -7.63764390e-11 1.41642426e-10] [ 1.12456253e-10 -6.36130760e-11 8.18623914e-11] [ 1.99427304e-10 -4.86274545e-11 1.66016291e-10] [-1.98196346e-10 -3.67986016e-11 -9.48282933e-11] [-2.09839068e-10 -1.07539172e-10 -8.94221485e-11] [-2.00537502e-10 -1.09561367e-10 -1.00513807e-10] [-9.87248932e-11 7.85025796e-11 -1.80944798e-10] [-1.56149449e-10 8.87711067e-11 -1.25232983e-10] [-1.43218442e-10 8.85958453e-11 -1.16638462e-10] [ 4.96147912e-11 -2.06712702e-10 5.64013149e-11] [ 6.00129995e-11 -2.21868409e-10 3.46833426e-11] [ 1.99178362e-11 -2.59924518e-10 2.83907625e-11] [ 1.90271419e-10 8.17660192e-11 1.42239352e-10] [ 1.78807898e-10 9.48849215e-11 7.67311879e-11] [ 1.66633139e-10 6.16813115e-11 8.28248857e-11]] stress = [ 6.26957832e-10 -6.19601484e-10 -9.78530792e-12 3.03785422e-10 2.60502286e-10 5.19013001e-10] energy per atom = -1.400113602241437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP54_1_36a_18a, while relaxed is A2B_hR18_161_2b_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.