element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP48_2_16i_8i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['11.5556', '1.0100471', '0.64779847', '94.7244', '96.1759', '104.8537', '0.2302782', '0.36309291', '0.6700198', '0.52324768', '0.8655251', '0.085398183', '0.33354903', '0.68000774', '0.98111034', '0.13550887', '0.50528052', '0.87345977', '0.4315926', '0.81191551', '0.73722872', '0.35052423', '0.99177024', '0.62800274', '0.43583482', '0.85677762', '0.39749246', '0.0022988848', '0.64642472', '0.39519241', '0.17625136', '0.61636861', '0.20774782', '0.1669894', '0.54043127', '0.53053792', '0.22514745', '0.77227391', '0.50809308', '0.44780501', '0.32399935', '0.099067138', '0.30569484', '0.46824307', '0.1067649', '0.37179974', '0.22309719', '0.64225231', '0.46944382', '0.45741311', '0.73041102', '0.36377215', '0.37555261', '0.40011857', '0.35914711', '0.35493254', '0.61093966', '0.41272567', '0.42822776', '0.220992', '0.1430274', '0.64362856', '0.40934169', '0.36088974', '0.85775673', '0.56909106', '0.13233655', '0.44103851', '0.67012566', '0.23826391', '0.56761513', '0.044453926', '0.45906973', '0.75813811', '0.92507165', '0.55924048', '0.87649429', '0.3040832'] Parameter values for parameter set 1: ['12.9502', '1.0102778', '0.77893006', '95.6635', '91.6087', '93.7024', '0.67012327', '0.65713654', '0.30714441', '0.50671282', '0.61346361', '0.46474692', '0.68169048', '0.72688311', '0.5683165', '0.51670171', '0.78639921', '0.40762228', '0.80702925', '0.39073987', '0.53594919', '0.83020349', '0.53007449', '0.21088441', '0.69265792', '0.53887707', '0.6453774', '0.81969463', '0.609153', '0.46368207', '0.85190531', '0.66533148', '0.72348044', '0.98501958', '0.39862548', '0.1178895', '0.65807885', '0.34287314', '0.69267817', '0.64892252', '0.27313914', '0.43150327', '0.68119203', '0.46109964', '0.35423308', '0.99409091', '0.46191774', '0.34829234', '0.83895696', '0.46986791', '0.78874082', '0.82037576', '0.33452775', '0.27611619', '0.73905597', '0.35981234', '0.39569441', '0.57891962', '0.30108702', '0.56375739', '0.76200942', '0.64009065', '0.60399899', '0.75026516', '0.56679297', '0.32780453', '0.91985377', '0.56954305', '0.76558379', '0.89904969', '0.43032866', '0.23428632', '0.60215708', '0.69892438', '0.43614946', '0.74909919', '0.43313858', '0.67184721'] Parameter values for parameter set 2: ['12.9514', '0.395741', '1.1562071', '89.4741', '103.3817', '79.2603', '0.12459215', '0.58806375', '0.68974659', '0.57074937', '0.39214051', '0.10965987', '0.47432287', '0.086578283', '0.87989478', '0.38170847', '0.29657047', '0.012583544', '0.37103748', '0.30885928', '0.51659739', '0.31865919', '0.33846826', '0.67750503', '0.26840064', '0.34944242', '0.83960805', '0.41719356', '0.3096901', '0.19368011', '0.46315745', '0.92912483', '0.64640428', '0.48668258', '0.59405763', '0.33572171', '0.33085951', '0.32421062', '0.33549624', '0.82215924', '0.44317548', '0.58360276', '0.23132806', '0.032543347', '0.42048888', '0.13630899', '0.88211141', '0.5456306', '0.82560333', '0.93674006', '0.28756637', '0.97472742', '0.014821674', '0.62885935', '0.10201402', '0.88791397', '0.64333348', '0.44333928', '0.32266171', '0.3052051', '0.221456', '0.33481939', '0.7292072', '0.27756903', '0.30654768', '0.42286871', '0.41639431', '0.24609723', '0.62664956', '0.38840641', '0.33295316', '0.90575088', '0.47360698', '0.23036269', '0.10928035', '0.14238948', '0.86589346', '0.43862098'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2302782 0.36309291 0.6700198 ] [0.52324768 0.8655251 0.08539818] [0.33354903 0.68000774 0.98111034] [0.13550887 0.50528052 0.87345977] [0.4315926 0.81191551 0.73722872] [0.35052423 0.99177024 0.62800274] [0.43583482 0.85677762 0.39749246] [0.00229888 0.64642472 0.39519241] [0.17625136 0.61636861 0.20774782] [0.1669894 0.54043127 0.53053792] [0.22514745 0.77227391 0.50809308] [0.44780501 0.32399935 0.09906714] [0.30569484 0.46824307 0.1067649 ] [0.37179974 0.22309719 0.64225231] [0.46944382 0.45741311 0.73041102] [0.36377215 0.37555261 0.40011857] [0.35914711 0.35493254 0.61093966] [0.41272567 0.42822776 0.220992 ] [0.1430274 0.64362856 0.40934169] [0.36088974 0.85775673 0.56909106] [0.13233655 0.44103851 0.67012566] [0.23826391 0.56761513 0.04445393] [0.45906973 0.75813811 0.92507165] [0.55924048 0.87649429 0.3040832 ]] spacegroup = 2 cell = [[11.5556, 0, 0], [-2.9920612213028, 11.281673215351, 0], [-0.80532045455937, -0.85144168270497, 7.3933896499793]] ========================================= Step Time Energy fmax BFGS: 0 15:04:48 -430.332398 1.5432 BFGS: 1 15:04:48 -430.701244 0.7414 BFGS: 2 15:04:48 -430.845236 0.5140 BFGS: 3 15:04:48 -430.911938 0.3532 BFGS: 4 15:04:48 -430.950281 0.3541 BFGS: 5 15:04:48 -430.975326 0.3710 BFGS: 6 15:04:48 -431.004791 0.2678 BFGS: 7 15:04:48 -431.033578 0.3169 BFGS: 8 15:04:48 -431.076217 0.3406 BFGS: 9 15:04:48 -431.121372 0.3580 BFGS: 10 15:04:48 -431.168561 0.4292 BFGS: 11 15:04:48 -431.215804 0.4586 BFGS: 12 15:04:48 -431.260704 0.4333 BFGS: 13 15:04:48 -431.301384 0.3677 BFGS: 14 15:04:48 -431.337175 0.3422 BFGS: 15 15:04:48 -431.368486 0.3407 BFGS: 16 15:04:48 -431.396579 0.3302 BFGS: 17 15:04:48 -431.422975 0.3139 BFGS: 18 15:04:48 -431.448755 0.2986 BFGS: 19 15:04:48 -431.474362 0.2945 BFGS: 20 15:04:48 -431.499513 0.2931 BFGS: 21 15:04:48 -431.523929 0.3081 BFGS: 22 15:04:48 -431.547914 0.3181 BFGS: 23 15:04:48 -431.571788 0.3112 BFGS: 24 15:04:48 -431.595302 0.3255 BFGS: 25 15:04:48 -431.618009 0.3307 BFGS: 26 15:04:48 -431.639399 0.3202 BFGS: 27 15:04:48 -431.659292 0.2981 BFGS: 28 15:04:48 -431.677602 0.2676 BFGS: 29 15:04:48 -431.694389 0.2318 BFGS: 30 15:04:48 -431.709910 0.2333 BFGS: 31 15:04:48 -431.724353 0.2481 BFGS: 32 15:04:48 -431.738019 0.2543 BFGS: 33 15:04:48 -431.751155 0.2516 BFGS: 34 15:04:48 -431.764198 0.2404 BFGS: 35 15:04:48 -431.777324 0.2213 BFGS: 36 15:04:48 -431.790918 0.2445 BFGS: 37 15:04:48 -431.805072 0.2670 BFGS: 38 15:04:48 -431.819759 0.2864 BFGS: 39 15:04:48 -431.834940 0.3022 BFGS: 40 15:04:48 -431.850689 0.3140 BFGS: 41 15:04:48 -431.867064 0.3215 BFGS: 42 15:04:48 -431.883793 0.3246 BFGS: 43 15:04:48 -431.901194 0.3233 BFGS: 44 15:04:48 -431.919072 0.3171 BFGS: 45 15:04:48 -431.937647 0.3053 BFGS: 46 15:04:48 -431.957028 0.2986 BFGS: 47 15:04:48 -431.977566 0.2798 BFGS: 48 15:04:48 -432.000090 0.2918 BFGS: 49 15:04:48 -432.025033 0.3017 BFGS: 50 15:04:48 -432.051563 0.2593 BFGS: 51 15:04:48 -432.069998 0.2392 BFGS: 52 15:04:48 -432.101984 0.3029 BFGS: 53 15:04:48 -432.128043 0.3054 BFGS: 54 15:04:48 -432.158535 0.2786 BFGS: 55 15:04:48 -432.184691 0.3120 BFGS: 56 15:04:48 -432.208079 0.2574 BFGS: 57 15:04:48 -432.229118 0.2151 BFGS: 58 15:04:48 -432.250692 0.1987 BFGS: 59 15:04:48 -432.271762 0.2149 BFGS: 60 15:04:48 -432.291608 0.1984 BFGS: 61 15:04:48 -432.307718 0.1866 BFGS: 62 15:04:48 -432.330270 0.1945 BFGS: 63 15:04:48 -432.347316 0.1826 BFGS: 64 15:04:48 -432.363409 0.1913 BFGS: 65 15:04:48 -432.377318 0.1630 BFGS: 66 15:04:48 -432.388454 0.1663 BFGS: 67 15:04:48 -432.398121 0.1645 BFGS: 68 15:04:48 -432.407477 0.1656 BFGS: 69 15:04:48 -432.416472 0.1727 BFGS: 70 15:04:49 -432.425563 0.1724 BFGS: 71 15:04:49 -432.436069 0.1361 BFGS: 72 15:04:49 -432.446520 0.1661 BFGS: 73 15:04:49 -432.456025 0.1754 BFGS: 74 15:04:49 -432.465877 0.1648 BFGS: 75 15:04:49 -432.474874 0.1541 BFGS: 76 15:04:49 -432.483119 0.1430 BFGS: 77 15:04:49 -432.489000 0.1459 BFGS: 78 15:04:49 -432.494042 0.1150 BFGS: 79 15:04:49 -432.499043 0.0976 BFGS: 80 15:04:49 -432.504441 0.0966 BFGS: 81 15:04:49 -432.510247 0.1036 BFGS: 82 15:04:49 -432.517053 0.1166 BFGS: 83 15:04:49 -432.523898 0.1409 BFGS: 84 15:04:49 -432.531447 0.1376 BFGS: 85 15:04:49 -432.538260 0.1103 BFGS: 86 15:04:49 -432.542952 0.0925 BFGS: 87 15:04:49 -432.545715 0.0941 BFGS: 88 15:04:49 -432.548671 0.0727 BFGS: 89 15:04:49 -432.551113 0.0794 BFGS: 90 15:04:49 -432.554060 0.0870 BFGS: 91 15:04:49 -432.557347 0.0854 BFGS: 92 15:04:49 -432.561027 0.0820 BFGS: 93 15:04:49 -432.564797 0.0778 BFGS: 94 15:04:49 -432.567871 0.0682 BFGS: 95 15:04:49 -432.570197 0.0777 BFGS: 96 15:04:49 -432.572184 0.0787 BFGS: 97 15:04:49 -432.574052 0.0637 BFGS: 98 15:04:49 -432.575726 0.0802 BFGS: 99 15:04:49 -432.577110 0.0754 BFGS: 100 15:04:49 -432.578367 0.0611 BFGS: 101 15:04:49 -432.579589 0.0486 BFGS: 102 15:04:49 -432.580668 0.0450 BFGS: 103 15:04:49 -432.581446 0.0361 BFGS: 104 15:04:49 -432.581945 0.0296 BFGS: 105 15:04:49 -432.582360 0.0274 BFGS: 106 15:04:49 -432.582733 0.0258 BFGS: 107 15:04:49 -432.583062 0.0238 BFGS: 108 15:04:49 -432.583335 0.0214 BFGS: 109 15:04:49 -432.583571 0.0210 BFGS: 110 15:04:49 -432.583760 0.0220 BFGS: 111 15:04:49 -432.583908 0.0224 BFGS: 112 15:04:49 -432.584046 0.0227 BFGS: 113 15:04:49 -432.584221 0.0228 BFGS: 114 15:04:49 -432.584466 0.0265 BFGS: 115 15:04:49 -432.584765 0.0254 BFGS: 116 15:04:49 -432.585072 0.0238 BFGS: 117 15:04:49 -432.585376 0.0259 BFGS: 118 15:04:49 -432.585716 0.0296 BFGS: 119 15:04:49 -432.586118 0.0274 BFGS: 120 15:04:49 -432.586537 0.0306 BFGS: 121 15:04:49 -432.586921 0.0256 BFGS: 122 15:04:49 -432.587259 0.0253 BFGS: 123 15:04:49 -432.587621 0.0289 BFGS: 124 15:04:49 -432.588016 0.0304 BFGS: 125 15:04:49 -432.588419 0.0314 BFGS: 126 15:04:49 -432.588815 0.0323 BFGS: 127 15:04:49 -432.589192 0.0306 BFGS: 128 15:04:49 -432.589563 0.0350 BFGS: 129 15:04:49 -432.589951 0.0309 BFGS: 130 15:04:49 -432.590340 0.0286 BFGS: 131 15:04:49 -432.590718 0.0324 BFGS: 132 15:04:49 -432.591085 0.0318 BFGS: 133 15:04:49 -432.591426 0.0235 BFGS: 134 15:04:49 -432.591702 0.0197 BFGS: 135 15:04:49 -432.591890 0.0150 BFGS: 136 15:04:49 -432.592004 0.0132 BFGS: 137 15:04:49 -432.592090 0.0140 BFGS: 138 15:04:49 -432.592186 0.0155 BFGS: 139 15:04:49 -432.592302 0.0202 BFGS: 140 15:04:49 -432.592421 0.0186 BFGS: 141 15:04:49 -432.592518 0.0114 BFGS: 142 15:04:49 -432.592589 0.0113 BFGS: 143 15:04:49 -432.592652 0.0113 BFGS: 144 15:04:49 -432.592714 0.0129 BFGS: 145 15:04:49 -432.592773 0.0121 BFGS: 146 15:04:49 -432.592828 0.0112 BFGS: 147 15:04:49 -432.592889 0.0111 BFGS: 148 15:04:49 -432.592974 0.0162 BFGS: 149 15:04:49 -432.593096 0.0218 BFGS: 150 15:04:49 -432.593240 0.0215 BFGS: 151 15:04:49 -432.593370 0.0159 BFGS: 152 15:04:49 -432.593467 0.0139 BFGS: 153 15:04:49 -432.593545 0.0137 BFGS: 154 15:04:49 -432.593617 0.0127 BFGS: 155 15:04:49 -432.593686 0.0134 BFGS: 156 15:04:49 -432.593752 0.0117 BFGS: 157 15:04:49 -432.593817 0.0112 BFGS: 158 15:04:49 -432.593877 0.0099 BFGS: 159 15:04:49 -432.593920 0.0091 BFGS: 160 15:04:49 -432.593948 0.0090 BFGS: 161 15:04:49 -432.593970 0.0089 BFGS: 162 15:04:49 -432.593995 0.0088 BFGS: 163 15:04:49 -432.594029 0.0086 BFGS: 164 15:04:49 -432.594071 0.0093 BFGS: 165 15:04:49 -432.594123 0.0100 BFGS: 166 15:04:49 -432.594184 0.0117 BFGS: 167 15:04:49 -432.594254 0.0115 BFGS: 168 15:04:49 -432.594325 0.0133 BFGS: 169 15:04:49 -432.594383 0.0126 BFGS: 170 15:04:49 -432.594419 0.0107 BFGS: 171 15:04:49 -432.594445 0.0097 BFGS: 172 15:04:49 -432.594471 0.0094 BFGS: 173 15:04:49 -432.594505 0.0096 BFGS: 174 15:04:49 -432.594544 0.0096 BFGS: 175 15:04:50 -432.594577 0.0068 BFGS: 176 15:04:50 -432.594597 0.0069 BFGS: 177 15:04:50 -432.594610 0.0067 BFGS: 178 15:04:50 -432.594624 0.0055 BFGS: 179 15:04:50 -432.594641 0.0047 BFGS: 180 15:04:50 -432.594657 0.0043 BFGS: 181 15:04:50 -432.594667 0.0042 BFGS: 182 15:04:50 -432.594673 0.0034 BFGS: 183 15:04:50 -432.594678 0.0034 BFGS: 184 15:04:50 -432.594683 0.0030 BFGS: 185 15:04:50 -432.594687 0.0031 BFGS: 186 15:04:50 -432.594692 0.0032 BFGS: 187 15:04:50 -432.594697 0.0034 BFGS: 188 15:04:50 -432.594703 0.0032 BFGS: 189 15:04:50 -432.594708 0.0032 BFGS: 190 15:04:50 -432.594711 0.0031 BFGS: 191 15:04:50 -432.594714 0.0029 BFGS: 192 15:04:50 -432.594717 0.0029 BFGS: 193 15:04:50 -432.594720 0.0032 BFGS: 194 15:04:50 -432.594725 0.0028 BFGS: 195 15:04:50 -432.594729 0.0027 BFGS: 196 15:04:50 -432.594733 0.0027 BFGS: 197 15:04:50 -432.594737 0.0032 BFGS: 198 15:04:50 -432.594741 0.0031 BFGS: 199 15:04:50 -432.594745 0.0023 BFGS: 200 15:04:50 -432.594747 0.0017 BFGS: 201 15:04:50 -432.594748 0.0016 BFGS: 202 15:04:50 -432.594749 0.0020 BFGS: 203 15:04:50 -432.594750 0.0024 BFGS: 204 15:04:50 -432.594752 0.0022 BFGS: 205 15:04:50 -432.594755 0.0023 BFGS: 206 15:04:50 -432.594757 0.0019 BFGS: 207 15:04:50 -432.594758 0.0017 BFGS: 208 15:04:50 -432.594759 0.0013 BFGS: 209 15:04:50 -432.594760 0.0010 BFGS: 210 15:04:50 -432.594760 0.0007 BFGS: 211 15:04:50 -432.594761 0.0007 BFGS: 212 15:04:50 -432.594761 0.0007 BFGS: 213 15:04:50 -432.594761 0.0007 BFGS: 214 15:04:50 -432.594761 0.0006 BFGS: 215 15:04:50 -432.594761 0.0007 BFGS: 216 15:04:50 -432.594761 0.0010 BFGS: 217 15:04:50 -432.594762 0.0013 BFGS: 218 15:04:50 -432.594762 0.0016 BFGS: 219 15:04:50 -432.594763 0.0018 BFGS: 220 15:04:50 -432.594764 0.0012 BFGS: 221 15:04:50 -432.594765 0.0004 BFGS: 222 15:04:50 -432.594765 0.0002 BFGS: 223 15:04:50 -432.594765 0.0001 BFGS: 224 15:04:50 -432.594765 0.0000 BFGS: 225 15:04:50 -432.594765 0.0000 BFGS: 226 15:04:50 -432.594765 0.0000 BFGS: 227 15:04:50 -432.594765 0.0000 BFGS: 228 15:04:50 -432.594765 0.0000 BFGS: 229 15:04:50 -432.594765 0.0000 BFGS: 230 15:04:50 -432.594765 0.0000 BFGS: 231 15:04:50 -432.594765 0.0000 BFGS: 232 15:04:50 -432.594765 0.0000 BFGS: 233 15:04:50 -432.594765 0.0000 BFGS: 234 15:04:50 -432.594765 0.0000 BFGS: 235 15:04:50 -432.594765 0.0000 BFGS: 236 15:04:50 -432.594765 0.0000 Minimization converged after 236 steps. Maximum force component: 5.905925377895527e-09 eV/Angstrom Maximum stress component: 3.714985263094417e-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', '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'] basis = [[0.27268171 0.40676235 0.69430913] [0.72731829 0.59323765 0.30569087] [0.53592812 0.84863186 0.04614969] [0.46407188 0.15136814 0.95385031] [0.31998268 0.70163861 0.96150377] [0.68001732 0.29836139 0.03849623] [0.12085522 0.54142358 0.81465302] [0.87914478 0.45857642 0.18534698] [0.43953838 0.77028454 0.68210751] [0.56046162 0.22971546 0.31789249] [0.36559869 0.97659586 0.67305579] [0.63440131 0.02340414 0.32694421] [0.42578963 0.87302 0.3594878 ] [0.57421037 0.12698 0.6405122 ] [0.97703719 0.65142089 0.41817942] [0.02296281 0.34857911 0.58182058] [0.13274104 0.65475114 0.16114945] [0.86725896 0.34524886 0.83885055] [0.16551095 0.54134573 0.46627273] [0.83448905 0.45865427 0.53372727] [0.21614771 0.77921259 0.49357294] [0.78385229 0.22078741 0.50642706] [0.47293734 0.37929967 0.09139801] [0.52706266 0.62070033 0.90860199] [0.27239029 0.49052679 0.09754214] [0.72760971 0.50947321 0.90245786] [0.36354418 0.20774998 0.62926168] [0.63645582 0.79225002 0.37073832] [0.51683529 0.42257696 0.67529189] [0.48316471 0.57742304 0.32470811] [0.34650331 0.36510007 0.37201795] [0.65349669 0.63489993 0.62798205] [0.37502703 0.34885298 0.59416527] [0.62497297 0.65114702 0.40583473] [0.39317946 0.45385404 0.2164839 ] [0.60682054 0.54614596 0.7835161 ] [0.12211833 0.66022963 0.38412141] [0.87788167 0.33977037 0.61587859] [0.36098267 0.84976259 0.54930406] [0.63901733 0.15023741 0.45069594] [0.1449504 0.45649418 0.63667633] [0.8550496 0.54350582 0.36332367] [0.20855184 0.59760156 0.01062917] [0.79144816 0.40239844 0.98937083] [0.4581572 0.73643399 0.89849426] [0.5418428 0.26356601 0.10150574] [0.5583156 0.8858232 0.27253969] [0.4416844 0.1141768 0.72746031]] cellpar = Cell([[10.83884235732059, 0.36148356476944715, -0.07695841327448341], [-2.4514786713200665, 10.916908649662739, 0.12779782629709185], [-0.8382285098560136, -0.7835665433684457, 7.036372719207519]]) forces = [[-1.56113434e-09 -9.45325004e-10 -7.72228901e-10] [ 1.56113434e-09 9.45325004e-10 7.72228901e-10] [ 2.90647215e-09 2.52546286e-09 -1.04379073e-09] [-2.90647215e-09 -2.52546286e-09 1.04379073e-09] [ 1.95387719e-09 -1.30719004e-10 -3.03351119e-09] [-1.95387719e-09 1.30719004e-10 3.03351119e-09] [-2.94853708e-09 -1.48421842e-09 4.16362094e-10] [ 2.94853708e-09 1.48421842e-09 -4.16362094e-10] [-3.16187652e-09 -9.23414197e-10 -4.08813092e-11] [ 3.16187652e-09 9.23414197e-10 4.08813092e-11] [ 4.99096690e-09 2.66183507e-09 -2.34142153e-09] [-4.99096690e-09 -2.66183507e-09 2.34142153e-09] [ 1.38977407e-09 2.31150953e-09 5.90592538e-09] [-1.38977407e-09 -2.31150953e-09 -5.90592538e-09] [-3.82158247e-09 1.21688057e-10 -3.64791781e-09] [ 3.82158247e-09 -1.21688057e-10 3.64791781e-09] [ 1.73804814e-09 -1.49412572e-09 3.83199773e-09] [-1.73804814e-09 1.49412572e-09 -3.83199773e-09] [ 2.88138679e-09 6.06736843e-11 -3.62767046e-09] [-2.88138679e-09 -6.06736843e-11 3.62767046e-09] [ 3.52023005e-09 -1.48632369e-09 -2.99974201e-09] [-3.52023005e-09 1.48632369e-09 2.99974201e-09] [ 4.02733802e-09 1.14375957e-09 -1.68432105e-09] [-4.02733802e-09 -1.14375957e-09 1.68432105e-09] [-5.94567888e-10 3.10965966e-10 2.19769936e-09] [ 5.94567888e-10 -3.10965966e-10 -2.19769936e-09] [-2.65482809e-10 -1.94204780e-09 -1.31086103e-09] [ 2.65482809e-10 1.94204780e-09 1.31086103e-09] [ 1.74044656e-09 -4.55697611e-10 1.15584706e-09] [-1.74044656e-09 4.55697611e-10 -1.15584706e-09] [-3.28634634e-09 -7.50191673e-10 1.28845629e-09] [ 3.28634634e-09 7.50191673e-10 -1.28845629e-09] [-1.14180892e-09 3.16545736e-10 2.72055648e-09] [ 1.14180892e-09 -3.16545736e-10 -2.72055648e-09] [ 2.13819023e-09 -2.54602399e-09 -2.89964465e-09] [-2.13819023e-09 2.54602399e-09 2.89964465e-09] [-6.82748164e-10 -2.80939917e-09 2.85028269e-09] [ 6.82748164e-10 2.80939917e-09 -2.85028269e-09] [ 1.21161175e-09 1.46188340e-09 1.57100627e-09] [-1.21161175e-09 -1.46188340e-09 -1.57100627e-09] [ 2.16640342e-09 5.49534579e-09 -3.64488908e-09] [-2.16640342e-09 -5.49534579e-09 3.64488908e-09] [-1.53986309e-09 1.28325787e-12 1.55371543e-09] [ 1.53986309e-09 -1.28325787e-12 -1.55371543e-09] [ 1.09853432e-09 1.96564502e-09 -1.27293040e-09] [-1.09853432e-09 -1.96564502e-09 1.27293040e-09] [-4.07784571e-09 -2.56263230e-09 7.07782916e-10] [ 4.07784571e-09 2.56263230e-09 -7.07782916e-10]] stress = [ 2.15996313e-11 1.77007966e-11 3.71498526e-11 -1.62308183e-11 -5.39087980e-12 -6.85190953e-12] energy per atom = -9.012390930253952 =============================================== ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0.67012327 0.65713654 0.30714441] [0.50671282 0.61346361 0.46474692] [0.68169048 0.72688311 0.5683165 ] [0.51670171 0.78639921 0.40762228] [0.80702925 0.39073987 0.53594919] [0.83020349 0.53007449 0.21088441] [0.69265792 0.53887707 0.6453774 ] [0.81969463 0.609153 0.46368207] [0.85190531 0.66533148 0.72348044] [0.98501958 0.39862548 0.1178895 ] [0.65807885 0.34287314 0.69267817] [0.64892252 0.27313914 0.43150327] [0.68119203 0.46109964 0.35423308] [0.99409091 0.46191774 0.34829234] [0.83895696 0.46986791 0.78874082] [0.82037576 0.33452775 0.27611619] [0.73905597 0.35981234 0.39569441] [0.57891962 0.30108702 0.56375739] [0.76200942 0.64009065 0.60399899] [0.75026516 0.56679297 0.32780453] [0.91985377 0.56954305 0.76558379] [0.89904969 0.43032866 0.23428632] [0.60215708 0.69892438 0.43614946] [0.74909919 0.43313858 0.67184721]] spacegroup = 2 cell = [[12.9502, 0, 0], [-0.84484243750606, 13.055994031317, 0], [-0.283185038259, -1.0158802668205, 10.032019478031]] ========================================= Step Time Energy fmax BFGS: 0 15:04:52 -396.302677 4.2618 BFGS: 1 15:04:52 -400.742792 1.8545 BFGS: 2 15:04:52 -401.573350 0.7144 BFGS: 3 15:04:52 -401.653025 0.4483 BFGS: 4 15:04:52 -401.723287 0.3972 BFGS: 5 15:04:52 -401.774308 0.4543 BFGS: 6 15:04:52 -401.843093 0.4037 BFGS: 7 15:04:52 -401.879389 0.2573 BFGS: 8 15:04:52 -401.903406 0.1739 BFGS: 9 15:04:52 -401.915693 0.1816 BFGS: 10 15:04:52 -401.924334 0.1850 BFGS: 11 15:04:52 -401.931150 0.1827 BFGS: 12 15:04:52 -401.936881 0.1790 BFGS: 13 15:04:52 -401.941644 0.1704 BFGS: 14 15:04:52 -401.945182 0.1629 BFGS: 15 15:04:52 -401.948106 0.1550 BFGS: 16 15:04:52 -401.952538 0.1490 BFGS: 17 15:04:52 -401.961892 0.1607 BFGS: 18 15:04:52 -401.971926 0.1845 BFGS: 19 15:04:52 -401.982868 0.2092 BFGS: 20 15:04:52 -401.994460 0.2249 BFGS: 21 15:04:52 -402.006458 0.2348 BFGS: 22 15:04:52 -402.018687 0.2406 BFGS: 23 15:04:52 -402.030925 0.2433 BFGS: 24 15:04:52 -402.043201 0.2426 BFGS: 25 15:04:52 -402.055327 0.2393 BFGS: 26 15:04:52 -402.067182 0.2341 BFGS: 27 15:04:52 -402.078673 0.2274 BFGS: 28 15:04:52 -402.089737 0.2194 BFGS: 29 15:04:52 -402.100322 0.2103 BFGS: 30 15:04:52 -402.110393 0.2004 BFGS: 31 15:04:52 -402.119933 0.1897 BFGS: 32 15:04:52 -402.128910 0.1786 BFGS: 33 15:04:52 -402.137305 0.1670 BFGS: 34 15:04:52 -402.145127 0.1549 BFGS: 35 15:04:52 -402.152365 0.1469 BFGS: 36 15:04:52 -402.159022 0.1470 BFGS: 37 15:04:52 -402.165111 0.1473 BFGS: 38 15:04:52 -402.170644 0.1475 BFGS: 39 15:04:52 -402.175638 0.1476 BFGS: 40 15:04:52 -402.180124 0.1477 BFGS: 41 15:04:52 -402.184133 0.1477 BFGS: 42 15:04:52 -402.187704 0.1475 BFGS: 43 15:04:52 -402.190883 0.1471 BFGS: 44 15:04:52 -402.193735 0.1466 BFGS: 45 15:04:52 -402.196333 0.1459 BFGS: 46 15:04:52 -402.198768 0.1513 BFGS: 47 15:04:52 -402.201134 0.1571 BFGS: 48 15:04:52 -402.203543 0.1625 BFGS: 49 15:04:52 -402.206092 0.1675 BFGS: 50 15:04:52 -402.208870 0.1720 BFGS: 51 15:04:52 -402.211925 0.1760 BFGS: 52 15:04:52 -402.215339 0.1794 BFGS: 53 15:04:52 -402.219144 0.1823 BFGS: 54 15:04:52 -402.223340 0.1847 BFGS: 55 15:04:52 -402.227909 0.1866 BFGS: 56 15:04:52 -402.232808 0.1879 BFGS: 57 15:04:52 -402.238107 0.1886 BFGS: 58 15:04:52 -402.243771 0.1887 BFGS: 59 15:04:52 -402.249785 0.1882 BFGS: 60 15:04:52 -402.256102 0.1871 BFGS: 61 15:04:52 -402.262656 0.1854 BFGS: 62 15:04:52 -402.269373 0.1831 BFGS: 63 15:04:52 -402.276117 0.1803 BFGS: 64 15:04:52 -402.282882 0.1768 BFGS: 65 15:04:52 -402.289646 0.1727 BFGS: 66 15:04:52 -402.296249 0.1679 BFGS: 67 15:04:52 -402.302478 0.1624 BFGS: 68 15:04:52 -402.308292 0.1563 BFGS: 69 15:04:52 -402.313705 0.1497 BFGS: 70 15:04:52 -402.318800 0.1426 BFGS: 71 15:04:52 -402.323735 0.1352 BFGS: 72 15:04:53 -402.328807 0.1279 BFGS: 73 15:04:53 -402.334201 0.1212 BFGS: 74 15:04:53 -402.339930 0.1379 BFGS: 75 15:04:53 -402.345909 0.1516 BFGS: 76 15:04:53 -402.351995 0.1624 BFGS: 77 15:04:53 -402.358065 0.1709 BFGS: 78 15:04:53 -402.364060 0.1775 BFGS: 79 15:04:53 -402.369975 0.1826 BFGS: 80 15:04:53 -402.375817 0.1867 BFGS: 81 15:04:53 -402.381588 0.1899 BFGS: 82 15:04:53 -402.387296 0.1925 BFGS: 83 15:04:53 -402.392912 0.1946 BFGS: 84 15:04:53 -402.398409 0.1966 BFGS: 85 15:04:53 -402.403824 0.1983 BFGS: 86 15:04:53 -402.409176 0.1998 BFGS: 87 15:04:53 -402.414457 0.2013 BFGS: 88 15:04:53 -402.419696 0.2027 BFGS: 89 15:04:53 -402.424881 0.2041 BFGS: 90 15:04:53 -402.430017 0.2056 BFGS: 91 15:04:53 -402.435112 0.2073 BFGS: 92 15:04:53 -402.440202 0.2090 BFGS: 93 15:04:53 -402.445362 0.2106 BFGS: 94 15:04:53 -402.450605 0.2121 BFGS: 95 15:04:53 -402.455946 0.2136 BFGS: 96 15:04:53 -402.461346 0.2151 BFGS: 97 15:04:53 -402.466749 0.2167 BFGS: 98 15:04:53 -402.472124 0.2184 BFGS: 99 15:04:53 -402.477484 0.2202 BFGS: 100 15:04:53 -402.482840 0.2220 BFGS: 101 15:04:53 -402.488210 0.2238 BFGS: 102 15:04:53 -402.493624 0.2255 BFGS: 103 15:04:53 -402.499106 0.2270 BFGS: 104 15:04:53 -402.504681 0.2285 BFGS: 105 15:04:53 -402.510346 0.2297 BFGS: 106 15:04:53 -402.516087 0.2309 BFGS: 107 15:04:53 -402.521914 0.2319 BFGS: 108 15:04:53 -402.527802 0.2328 BFGS: 109 15:04:53 -402.533743 0.2338 BFGS: 110 15:04:53 -402.539728 0.2348 BFGS: 111 15:04:53 -402.545786 0.2358 BFGS: 112 15:04:53 -402.551910 0.2367 BFGS: 113 15:04:53 -402.558092 0.2375 BFGS: 114 15:04:53 -402.564292 0.2384 BFGS: 115 15:04:53 -402.570544 0.2391 BFGS: 116 15:04:53 -402.576857 0.2396 BFGS: 117 15:04:53 -402.583242 0.2401 BFGS: 118 15:04:53 -402.589690 0.2404 BFGS: 119 15:04:53 -402.596192 0.2407 BFGS: 120 15:04:53 -402.602751 0.2408 BFGS: 121 15:04:53 -402.609375 0.2409 BFGS: 122 15:04:53 -402.616098 0.2408 BFGS: 123 15:04:53 -402.622922 0.2404 BFGS: 124 15:04:53 -402.629835 0.2399 BFGS: 125 15:04:53 -402.636820 0.2393 BFGS: 126 15:04:53 -402.643903 0.2384 BFGS: 127 15:04:53 -402.651101 0.2372 BFGS: 128 15:04:53 -402.658377 0.2354 BFGS: 129 15:04:53 -402.665661 0.2338 BFGS: 130 15:04:53 -402.672966 0.2323 BFGS: 131 15:04:53 -402.680295 0.2308 BFGS: 132 15:04:53 -402.687629 0.2305 BFGS: 133 15:04:53 -402.695077 0.2303 BFGS: 134 15:04:53 -402.702598 0.2300 BFGS: 135 15:04:53 -402.710150 0.2296 BFGS: 136 15:04:53 -402.717739 0.2292 BFGS: 137 15:04:53 -402.725361 0.2288 BFGS: 138 15:04:53 -402.733020 0.2283 BFGS: 139 15:04:53 -402.740678 0.2279 BFGS: 140 15:04:53 -402.748363 0.2274 BFGS: 141 15:04:53 -402.756034 0.2267 BFGS: 142 15:04:53 -402.763669 0.2260 BFGS: 143 15:04:53 -402.771331 0.2252 BFGS: 144 15:04:53 -402.779055 0.2248 BFGS: 145 15:04:53 -402.786860 0.2238 BFGS: 146 15:04:53 -402.794723 0.2229 BFGS: 147 15:04:53 -402.802634 0.2218 BFGS: 148 15:04:53 -402.810547 0.2207 BFGS: 149 15:04:53 -402.818411 0.2195 BFGS: 150 15:04:53 -402.826231 0.2183 BFGS: 151 15:04:53 -402.834022 0.2171 BFGS: 152 15:04:53 -402.841787 0.2158 BFGS: 153 15:04:53 -402.849524 0.2145 BFGS: 154 15:04:53 -402.857217 0.2130 BFGS: 155 15:04:53 -402.864869 0.2113 BFGS: 156 15:04:53 -402.872515 0.2095 BFGS: 157 15:04:53 -402.880149 0.2075 BFGS: 158 15:04:53 -402.887773 0.2054 BFGS: 159 15:04:53 -402.895339 0.2034 BFGS: 160 15:04:53 -402.902825 0.2014 BFGS: 161 15:04:53 -402.910232 0.1992 BFGS: 162 15:04:53 -402.917570 0.1969 BFGS: 163 15:04:53 -402.924843 0.1945 BFGS: 164 15:04:53 -402.932054 0.1919 BFGS: 165 15:04:53 -402.939268 0.1888 BFGS: 166 15:04:53 -402.946501 0.1853 BFGS: 167 15:04:53 -402.953735 0.1815 BFGS: 168 15:04:53 -402.960960 0.1773 BFGS: 169 15:04:53 -402.968176 0.1727 BFGS: 170 15:04:53 -402.975392 0.1690 BFGS: 171 15:04:53 -402.982559 0.1665 BFGS: 172 15:04:53 -402.989660 0.1633 BFGS: 173 15:04:53 -402.996706 0.1596 BFGS: 174 15:04:53 -403.003704 0.1556 BFGS: 175 15:04:53 -403.010648 0.1510 BFGS: 176 15:04:53 -403.017518 0.1458 BFGS: 177 15:04:53 -403.024280 0.1401 BFGS: 178 15:04:53 -403.030965 0.1338 BFGS: 179 15:04:53 -403.037608 0.1267 BFGS: 180 15:04:53 -403.044270 0.1186 BFGS: 181 15:04:53 -403.050944 0.1092 BFGS: 182 15:04:53 -403.057619 0.1036 BFGS: 183 15:04:53 -403.064373 0.1025 BFGS: 184 15:04:53 -403.071441 0.0998 BFGS: 185 15:04:53 -403.079249 0.0964 BFGS: 186 15:04:53 -403.086724 0.1094 BFGS: 187 15:04:53 -403.093873 0.1111 BFGS: 188 15:04:53 -403.099169 0.1070 BFGS: 189 15:04:53 -403.103743 0.1013 BFGS: 190 15:04:53 -403.107927 0.0950 BFGS: 191 15:04:53 -403.111786 0.0883 BFGS: 192 15:04:53 -403.115346 0.0826 BFGS: 193 15:04:54 -403.118672 0.0770 BFGS: 194 15:04:54 -403.121797 0.0713 BFGS: 195 15:04:54 -403.124813 0.0712 BFGS: 196 15:04:54 -403.127964 0.0698 BFGS: 197 15:04:54 -403.131916 0.0653 BFGS: 198 15:04:54 -403.136014 0.0788 BFGS: 199 15:04:54 -403.141592 0.0963 BFGS: 200 15:04:54 -403.144824 0.0989 BFGS: 201 15:04:54 -403.147413 0.0947 BFGS: 202 15:04:54 -403.149618 0.0868 BFGS: 203 15:04:54 -403.151513 0.0768 BFGS: 204 15:04:54 -403.153196 0.0648 BFGS: 205 15:04:54 -403.154799 0.0582 BFGS: 206 15:04:54 -403.156482 0.0548 BFGS: 207 15:04:54 -403.158452 0.0497 BFGS: 208 15:04:54 -403.160979 0.0495 BFGS: 209 15:04:54 -403.163600 0.0580 BFGS: 210 15:04:54 -403.166326 0.0612 BFGS: 211 15:04:54 -403.168840 0.0592 BFGS: 212 15:04:54 -403.170146 0.0514 BFGS: 213 15:04:54 -403.171545 0.0333 BFGS: 214 15:04:54 -403.172583 0.0323 BFGS: 215 15:04:54 -403.173841 0.0358 BFGS: 216 15:04:54 -403.174708 0.0327 BFGS: 217 15:04:54 -403.175147 0.0327 BFGS: 218 15:04:54 -403.175456 0.0325 BFGS: 219 15:04:54 -403.175941 0.0317 BFGS: 220 15:04:54 -403.176669 0.0299 BFGS: 221 15:04:54 -403.177501 0.0319 BFGS: 222 15:04:54 -403.178097 0.0300 BFGS: 223 15:04:54 -403.178428 0.0259 BFGS: 224 15:04:54 -403.178648 0.0256 BFGS: 225 15:04:54 -403.178849 0.0253 BFGS: 226 15:04:54 -403.179025 0.0250 BFGS: 227 15:04:54 -403.179187 0.0245 BFGS: 228 15:04:54 -403.179368 0.0240 BFGS: 229 15:04:54 -403.179579 0.0234 BFGS: 230 15:04:54 -403.179816 0.0257 BFGS: 231 15:04:54 -403.180089 0.0267 BFGS: 232 15:04:54 -403.180456 0.0319 BFGS: 233 15:04:54 -403.180995 0.0349 BFGS: 234 15:04:54 -403.181735 0.0372 BFGS: 235 15:04:54 -403.182559 0.0482 BFGS: 236 15:04:54 -403.183373 0.0446 BFGS: 237 15:04:54 -403.184174 0.0394 BFGS: 238 15:04:54 -403.185160 0.0471 BFGS: 239 15:04:54 -403.186246 0.0510 BFGS: 240 15:04:54 -403.187319 0.0508 BFGS: 241 15:04:54 -403.188286 0.0420 BFGS: 242 15:04:54 -403.189182 0.0340 BFGS: 243 15:04:54 -403.189960 0.0332 BFGS: 244 15:04:54 -403.190523 0.0320 BFGS: 245 15:04:54 -403.190918 0.0307 BFGS: 246 15:04:54 -403.191304 0.0275 BFGS: 247 15:04:54 -403.191765 0.0271 BFGS: 248 15:04:54 -403.192226 0.0330 BFGS: 249 15:04:54 -403.192608 0.0293 BFGS: 250 15:04:54 -403.192920 0.0253 BFGS: 251 15:04:54 -403.193219 0.0250 BFGS: 252 15:04:54 -403.193576 0.0288 BFGS: 253 15:04:54 -403.193990 0.0309 BFGS: 254 15:04:54 -403.194470 0.0326 BFGS: 255 15:04:54 -403.195053 0.0353 BFGS: 256 15:04:54 -403.195689 0.0311 BFGS: 257 15:04:54 -403.196229 0.0364 BFGS: 258 15:04:54 -403.196625 0.0333 BFGS: 259 15:04:54 -403.196932 0.0267 BFGS: 260 15:04:54 -403.197219 0.0273 BFGS: 261 15:04:54 -403.197482 0.0296 BFGS: 262 15:04:54 -403.197721 0.0249 BFGS: 263 15:04:54 -403.197992 0.0287 BFGS: 264 15:04:54 -403.198376 0.0262 BFGS: 265 15:04:54 -403.198943 0.0335 BFGS: 266 15:04:54 -403.199716 0.0510 BFGS: 267 15:04:54 -403.200635 0.0602 BFGS: 268 15:04:54 -403.201558 0.0484 BFGS: 269 15:04:54 -403.202344 0.0363 BFGS: 270 15:04:54 -403.202903 0.0365 BFGS: 271 15:04:54 -403.203291 0.0295 BFGS: 272 15:04:54 -403.203589 0.0249 BFGS: 273 15:04:54 -403.203839 0.0158 BFGS: 274 15:04:54 -403.204040 0.0159 BFGS: 275 15:04:54 -403.204196 0.0168 BFGS: 276 15:04:54 -403.204335 0.0165 BFGS: 277 15:04:54 -403.204487 0.0194 BFGS: 278 15:04:54 -403.204662 0.0227 BFGS: 279 15:04:54 -403.204862 0.0326 BFGS: 280 15:04:54 -403.205098 0.0341 BFGS: 281 15:04:54 -403.205378 0.0249 BFGS: 282 15:04:54 -403.205655 0.0207 BFGS: 283 15:04:54 -403.205860 0.0175 BFGS: 284 15:04:54 -403.205980 0.0141 BFGS: 285 15:04:54 -403.206059 0.0112 BFGS: 286 15:04:54 -403.206121 0.0103 BFGS: 287 15:04:54 -403.206166 0.0107 BFGS: 288 15:04:54 -403.206195 0.0085 BFGS: 289 15:04:54 -403.206218 0.0072 BFGS: 290 15:04:54 -403.206247 0.0075 BFGS: 291 15:04:54 -403.206288 0.0092 BFGS: 292 15:04:54 -403.206342 0.0095 BFGS: 293 15:04:54 -403.206406 0.0102 BFGS: 294 15:04:54 -403.206482 0.0121 BFGS: 295 15:04:54 -403.206577 0.0157 BFGS: 296 15:04:54 -403.206708 0.0192 BFGS: 297 15:04:54 -403.206899 0.0241 BFGS: 298 15:04:54 -403.207169 0.0256 BFGS: 299 15:04:54 -403.207510 0.0294 BFGS: 300 15:04:54 -403.207845 0.0279 BFGS: 301 15:04:54 -403.208106 0.0239 BFGS: 302 15:04:54 -403.208282 0.0195 BFGS: 303 15:04:54 -403.208397 0.0140 BFGS: 304 15:04:54 -403.208467 0.0104 BFGS: 305 15:04:54 -403.208504 0.0106 BFGS: 306 15:04:54 -403.208528 0.0107 BFGS: 307 15:04:54 -403.208551 0.0108 BFGS: 308 15:04:54 -403.208583 0.0110 BFGS: 309 15:04:55 -403.208633 0.0112 BFGS: 310 15:04:55 -403.208712 0.0134 BFGS: 311 15:04:55 -403.208829 0.0164 BFGS: 312 15:04:55 -403.208984 0.0184 BFGS: 313 15:04:55 -403.209160 0.0222 BFGS: 314 15:04:55 -403.209342 0.0263 BFGS: 315 15:04:55 -403.209525 0.0246 BFGS: 316 15:04:55 -403.209711 0.0182 BFGS: 317 15:04:55 -403.209877 0.0170 BFGS: 318 15:04:55 -403.210008 0.0134 BFGS: 319 15:04:55 -403.210112 0.0133 BFGS: 320 15:04:55 -403.210207 0.0111 BFGS: 321 15:04:55 -403.210292 0.0094 BFGS: 322 15:04:55 -403.210357 0.0112 BFGS: 323 15:04:55 -403.210403 0.0116 BFGS: 324 15:04:55 -403.210446 0.0101 BFGS: 325 15:04:55 -403.210503 0.0124 BFGS: 326 15:04:55 -403.210584 0.0143 BFGS: 327 15:04:55 -403.210691 0.0139 BFGS: 328 15:04:55 -403.210808 0.0154 BFGS: 329 15:04:55 -403.210905 0.0128 BFGS: 330 15:04:55 -403.210961 0.0075 BFGS: 331 15:04:55 -403.210986 0.0049 BFGS: 332 15:04:55 -403.211000 0.0051 BFGS: 333 15:04:55 -403.211010 0.0054 BFGS: 334 15:04:55 -403.211020 0.0057 BFGS: 335 15:04:55 -403.211028 0.0059 BFGS: 336 15:04:55 -403.211036 0.0059 BFGS: 337 15:04:55 -403.211047 0.0058 BFGS: 338 15:04:55 -403.211069 0.0065 BFGS: 339 15:04:55 -403.211115 0.0106 BFGS: 340 15:04:55 -403.211206 0.0172 BFGS: 341 15:04:55 -403.211375 0.0249 BFGS: 342 15:04:55 -403.211648 0.0306 BFGS: 343 15:04:55 -403.211958 0.0313 BFGS: 344 15:04:55 -403.212266 0.0278 BFGS: 345 15:04:55 -403.212556 0.0223 BFGS: 346 15:04:55 -403.212798 0.0212 BFGS: 347 15:04:55 -403.212941 0.0210 BFGS: 348 15:04:55 -403.213081 0.0147 BFGS: 349 15:04:55 -403.213149 0.0093 BFGS: 350 15:04:55 -403.213182 0.0056 BFGS: 351 15:04:55 -403.213193 0.0034 BFGS: 352 15:04:55 -403.213198 0.0031 BFGS: 353 15:04:55 -403.213201 0.0026 BFGS: 354 15:04:55 -403.213203 0.0017 BFGS: 355 15:04:55 -403.213204 0.0010 BFGS: 356 15:04:55 -403.213204 0.0006 BFGS: 357 15:04:55 -403.213205 0.0006 BFGS: 358 15:04:55 -403.213205 0.0006 BFGS: 359 15:04:55 -403.213205 0.0006 BFGS: 360 15:04:55 -403.213205 0.0006 BFGS: 361 15:04:55 -403.213205 0.0005 BFGS: 362 15:04:55 -403.213205 0.0006 BFGS: 363 15:04:55 -403.213205 0.0007 BFGS: 364 15:04:55 -403.213205 0.0010 BFGS: 365 15:04:55 -403.213206 0.0011 BFGS: 366 15:04:55 -403.213206 0.0017 BFGS: 367 15:04:55 -403.213208 0.0022 BFGS: 368 15:04:55 -403.213210 0.0033 BFGS: 369 15:04:55 -403.213214 0.0044 BFGS: 370 15:04:55 -403.213219 0.0047 BFGS: 371 15:04:55 -403.213224 0.0037 BFGS: 372 15:04:55 -403.213227 0.0022 BFGS: 373 15:04:55 -403.213229 0.0014 BFGS: 374 15:04:55 -403.213229 0.0008 BFGS: 375 15:04:55 -403.213230 0.0004 BFGS: 376 15:04:55 -403.213230 0.0002 BFGS: 377 15:04:55 -403.213230 0.0002 BFGS: 378 15:04:55 -403.213230 0.0002 BFGS: 379 15:04:55 -403.213230 0.0001 BFGS: 380 15:04:55 -403.213230 0.0001 BFGS: 381 15:04:55 -403.213230 0.0001 BFGS: 382 15:04:55 -403.213230 0.0000 BFGS: 383 15:04:55 -403.213230 0.0000 BFGS: 384 15:04:55 -403.213230 0.0000 BFGS: 385 15:04:55 -403.213230 0.0000 BFGS: 386 15:04:55 -403.213230 0.0000 BFGS: 387 15:04:55 -403.213230 0.0000 BFGS: 388 15:04:55 -403.213230 0.0000 BFGS: 389 15:04:55 -403.213230 0.0000 BFGS: 390 15:04:55 -403.213230 0.0000 BFGS: 391 15:04:55 -403.213230 0.0000 BFGS: 392 15:04:55 -403.213230 0.0000 BFGS: 393 15:04:55 -403.213230 0.0000 BFGS: 394 15:04:55 -403.213230 0.0000 BFGS: 395 15:04:55 -403.213230 0.0000 BFGS: 396 15:04:55 -403.213230 0.0000 Minimization converged after 396 steps. Maximum force component: 5.9117259181950045e-09 eV/Angstrom Maximum stress component: 3.1081668507231195e-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', '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'] basis = [[6.65343202e-01 6.62159713e-01 2.84893867e-01] [3.34656798e-01 3.37840287e-01 7.15106133e-01] [5.00000000e-01 6.24075254e-01 4.58919354e-01] [5.00000000e-01 3.75924746e-01 5.41080646e-01] [6.63748550e-01 7.20278117e-01 5.95967572e-01] [3.36251450e-01 2.79721883e-01 4.04032428e-01] [5.00000000e-01 7.90223606e-01 4.09148202e-01] [5.00000000e-01 2.09776394e-01 5.90851798e-01] [8.04328735e-01 3.89226770e-01 5.32608698e-01] [1.95671265e-01 6.10773230e-01 4.67391302e-01] [8.35167151e-01 5.36774175e-01 1.63527040e-01] [1.64832849e-01 4.63225825e-01 8.36472960e-01] [6.93256792e-01 5.33822600e-01 6.81136382e-01] [3.06743208e-01 4.66177400e-01 3.18863618e-01] [8.04328735e-01 6.10773230e-01 4.67391302e-01] [1.95671265e-01 3.89226770e-01 5.32608698e-01] [8.33523142e-01 6.54757361e-01 7.81303679e-01] [1.66476858e-01 3.45242639e-01 2.18696321e-01] [1.17197363e-11 3.98430270e-01 3.46822524e-02] [1.00000000e+00 6.01569730e-01 9.65317748e-01] [6.65343202e-01 3.37840287e-01 7.15106133e-01] [3.34656798e-01 6.62159713e-01 2.84893867e-01] [6.63748550e-01 2.79721883e-01 4.04032428e-01] [3.36251450e-01 7.20278117e-01 5.95967572e-01] [6.93256792e-01 4.66177400e-01 3.18863618e-01] [3.06743208e-01 5.33822600e-01 6.81136382e-01] [1.00000000e+00 4.63205577e-01 2.97456974e-01] [6.84702324e-12 5.36794423e-01 7.02543026e-01] [8.35167151e-01 4.63225825e-01 8.36472960e-01] [1.64832849e-01 5.36774175e-01 1.63527040e-01] [8.33523142e-01 3.45242639e-01 2.18696321e-01] [1.66476858e-01 6.54757361e-01 7.81303679e-01] [7.48530575e-01 3.61102375e-01 3.58990590e-01] [2.51469425e-01 6.38897625e-01 6.41009410e-01] [5.95514704e-01 2.93673865e-01 5.65052165e-01] [4.04485296e-01 7.06326135e-01 4.34947835e-01] [7.48530575e-01 6.38897625e-01 6.41009410e-01] [2.51469425e-01 3.61102375e-01 3.58990590e-01] [7.49865189e-01 5.73735166e-01 2.95686836e-01] [2.50134811e-01 4.26264834e-01 7.04313164e-01] [9.03834980e-01 5.65133360e-01 8.37328164e-01] [9.61650200e-02 4.34866640e-01 1.62671836e-01] [9.03834980e-01 4.34866640e-01 1.62671836e-01] [9.61650200e-02 5.65133360e-01 8.37328164e-01] [5.95514704e-01 7.06326135e-01 4.34947835e-01] [4.04485296e-01 2.93673865e-01 5.65052165e-01] [7.49865189e-01 4.26264834e-01 7.04313164e-01] [2.50134811e-01 5.73735166e-01 2.95686836e-01]] cellpar = Cell([[13.160528843606665, 0.423222760686152, 0.23739105186312864], [-0.4226643191571561, 13.087847238221025, 0.09861833081732026], [-0.11761324055250823, -0.9607761894709423, 8.23314432044566]]) forces = [[-3.21547971e-09 -2.15746670e-09 -7.61956416e-10] [ 3.21547971e-09 2.15746670e-09 7.61956416e-10] [ 7.32529988e-10 -7.82147173e-11 -4.15394541e-09] [-7.32529988e-10 7.82147173e-11 4.15394541e-09] [ 1.65672899e-09 4.75320893e-09 1.05110119e-09] [-1.65672899e-09 -4.75320893e-09 -1.05110119e-09] [ 2.82256653e-09 -1.95503949e-09 -1.82663602e-09] [-2.82256653e-09 1.95503949e-09 1.82663602e-09] [ 4.10259496e-09 4.66504184e-10 -2.35666618e-09] [-4.10259496e-09 -4.66504184e-10 2.35666618e-09] [-4.85560306e-09 -9.90644850e-10 2.24676724e-09] [ 4.85560306e-09 9.90644850e-10 -2.24676724e-09] [-2.33239840e-09 -2.08167081e-09 3.32723369e-09] [ 2.33239840e-09 2.08167081e-09 -3.32723369e-09] [ 4.49724198e-09 2.46320321e-09 1.03321488e-09] [-4.49724198e-09 -2.46320321e-09 -1.03321488e-09] [-2.42825189e-09 -1.45378342e-11 -4.70752528e-09] [ 2.42825189e-09 1.45378342e-11 4.70752528e-09] [-3.75276652e-09 -4.60108309e-10 4.28461727e-09] [ 3.75276652e-09 4.60108309e-10 -4.28461727e-09] [-5.91172592e-09 2.09154837e-09 -1.59586519e-09] [ 5.91172592e-09 -2.09154837e-09 1.59586519e-09] [ 1.81108629e-09 1.04802969e-09 -2.86906321e-10] [-1.81108629e-09 -1.04802969e-09 2.86906321e-10] [-1.07631374e-10 1.80938782e-09 -4.56461910e-09] [ 1.07631374e-10 -1.80938782e-09 4.56461910e-09] [ 6.39715048e-10 -1.17709988e-09 -1.54510564e-09] [-6.39715048e-10 1.17709988e-09 1.54510564e-09] [ 1.07798083e-09 -5.83533989e-10 -1.78823326e-09] [-1.07798083e-09 5.83533989e-10 1.78823326e-09] [ 1.13308875e-09 -1.88057636e-09 3.16873953e-09] [-1.13308875e-09 1.88057636e-09 -3.16873953e-09] [ 2.79507887e-10 5.16845384e-10 -2.00229223e-09] [-2.79507887e-10 -5.16845384e-10 2.00229223e-09] [ 2.82765920e-10 -5.57543913e-09 -1.34312334e-09] [-2.82765920e-10 5.57543913e-09 1.34312334e-09] [-1.80626448e-09 7.27731309e-10 -8.95699993e-10] [ 1.80626448e-09 -7.27731309e-10 8.95699993e-10] [-5.98177540e-10 3.50408564e-09 3.40967360e-09] [ 5.98177540e-10 -3.50408564e-09 -3.40967360e-09] [-2.77165954e-09 2.56742067e-09 2.68650589e-09] [ 2.77165954e-09 -2.56742067e-09 -2.68650589e-09] [-4.17799132e-09 2.63091367e-10 -2.04986067e-09] [ 4.17799132e-09 -2.63091367e-10 2.04986067e-09] [-1.85933322e-10 -1.47222439e-09 2.76639592e-09] [ 1.85933322e-10 1.47222439e-09 -2.76639592e-09] [ 6.95634848e-10 -4.71373256e-09 1.95578941e-09] [-6.95634848e-10 4.71373256e-09 -1.95578941e-09]] stress = [ 1.49660813e-11 -2.82497696e-11 3.10816685e-11 -2.38982186e-12 -1.13227434e-11 -7.87630602e-12] energy per atom = -8.400275619074227 =============================================== ==== Building ASE atoms object with: ==== representative atom 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'] representative atom coordinates = [[0.12459215 0.58806375 0.68974659] [0.57074937 0.39214051 0.10965987] [0.47432287 0.08657828 0.87989478] [0.38170847 0.29657047 0.01258354] [0.37103748 0.30885928 0.51659739] [0.31865919 0.33846826 0.67750503] [0.26840064 0.34944242 0.83960805] [0.41719356 0.3096901 0.19368011] [0.46315745 0.92912483 0.64640428] [0.48668258 0.59405763 0.33572171] [0.33085951 0.32421062 0.33549624] [0.82215924 0.44317548 0.58360276] [0.23132806 0.03254335 0.42048888] [0.13630899 0.88211141 0.5456306 ] [0.82560333 0.93674006 0.28756637] [0.97472742 0.01482167 0.62885935] [0.10201402 0.88791397 0.64333348] [0.44333928 0.32266171 0.3052051 ] [0.221456 0.33481939 0.7292072 ] [0.27756903 0.30654768 0.42286871] [0.41639431 0.24609723 0.62664956] [0.38840641 0.33295316 0.90575088] [0.47360698 0.23036269 0.10928035] [0.14238948 0.86589346 0.43862098]] spacegroup = 2 cell = [[12.9514, 0, 0], [0.95510506111564, 5.0356230480678, 0], [-3.4656562268258, 0.79722466092738, 14.546109789475]] ========================================= Step Time Energy fmax BFGS: 0 15:04:57 -430.923967 2.2660 BFGS: 1 15:04:57 -431.340323 1.0471 BFGS: 2 15:04:57 -431.496343 0.5989 BFGS: 3 15:04:57 -431.586860 0.4835 BFGS: 4 15:04:57 -431.649559 0.5297 BFGS: 5 15:04:57 -431.702297 0.5014 BFGS: 6 15:04:57 -431.776107 0.4272 BFGS: 7 15:04:57 -431.851070 0.5430 BFGS: 8 15:04:57 -431.923526 0.5068 BFGS: 9 15:04:57 -431.993793 0.4485 BFGS: 10 15:04:57 -432.061089 0.4891 BFGS: 11 15:04:57 -432.125148 0.5115 BFGS: 12 15:04:57 -432.186042 0.5404 BFGS: 13 15:04:57 -432.244009 0.5663 BFGS: 14 15:04:57 -432.299459 0.5885 BFGS: 15 15:04:57 -432.352977 0.6070 BFGS: 16 15:04:57 -432.404844 0.6200 BFGS: 17 15:04:57 -432.455672 0.6296 BFGS: 18 15:04:57 -432.505529 0.6363 BFGS: 19 15:04:57 -432.554550 0.6405 BFGS: 20 15:04:57 -432.602756 0.6421 BFGS: 21 15:04:57 -432.650324 0.6415 BFGS: 22 15:04:57 -432.697293 0.6388 BFGS: 23 15:04:57 -432.743650 0.6340 BFGS: 24 15:04:57 -432.789446 0.6276 BFGS: 25 15:04:57 -432.834629 0.6197 BFGS: 26 15:04:57 -432.879142 0.6106 BFGS: 27 15:04:57 -432.922918 0.6001 BFGS: 28 15:04:57 -432.965875 0.5851 BFGS: 29 15:04:57 -433.008346 0.5688 BFGS: 30 15:04:57 -433.050064 0.5515 BFGS: 31 15:04:57 -433.090913 0.5333 BFGS: 32 15:04:57 -433.130842 0.5188 BFGS: 33 15:04:57 -433.169769 0.5080 BFGS: 34 15:04:57 -433.207655 0.4954 BFGS: 35 15:04:57 -433.244476 0.4814 BFGS: 36 15:04:57 -433.280236 0.4660 BFGS: 37 15:04:57 -433.315040 0.4492 BFGS: 38 15:04:57 -433.348763 0.4309 BFGS: 39 15:04:57 -433.381357 0.4113 BFGS: 40 15:04:57 -433.412801 0.3908 BFGS: 41 15:04:57 -433.443135 0.3695 BFGS: 42 15:04:57 -433.472387 0.3477 BFGS: 43 15:04:57 -433.500553 0.3250 BFGS: 44 15:04:57 -433.527599 0.3014 BFGS: 45 15:04:57 -433.553584 0.2774 BFGS: 46 15:04:57 -433.578484 0.2529 BFGS: 47 15:04:57 -433.602318 0.2291 BFGS: 48 15:04:57 -433.625103 0.2211 BFGS: 49 15:04:57 -433.646923 0.2115 BFGS: 50 15:04:58 -433.667852 0.1999 BFGS: 51 15:04:58 -433.687839 0.1886 BFGS: 52 15:04:58 -433.706925 0.2032 BFGS: 53 15:04:58 -433.725089 0.2172 BFGS: 54 15:04:58 -433.742387 0.2305 BFGS: 55 15:04:58 -433.758942 0.2427 BFGS: 56 15:04:58 -433.775029 0.2534 BFGS: 57 15:04:58 -433.791228 0.2613 BFGS: 58 15:04:58 -433.807435 0.2613 BFGS: 59 15:04:58 -433.819871 0.2488 BFGS: 60 15:04:58 -433.835598 0.2213 BFGS: 61 15:04:58 -433.845464 0.1964 BFGS: 62 15:04:58 -433.853254 0.1696 BFGS: 63 15:04:58 -433.859651 0.1435 BFGS: 64 15:04:58 -433.867014 0.1268 BFGS: 65 15:04:58 -433.880685 0.1196 BFGS: 66 15:04:58 -433.888932 0.1090 BFGS: 67 15:04:58 -433.895485 0.0975 BFGS: 68 15:04:58 -433.900491 0.0859 BFGS: 69 15:04:58 -433.903985 0.0859 BFGS: 70 15:04:58 -433.905850 0.0887 BFGS: 71 15:04:58 -433.909283 0.0907 BFGS: 72 15:04:58 -433.912518 0.0874 BFGS: 73 15:04:58 -433.915897 0.1002 BFGS: 74 15:04:58 -433.919410 0.1102 BFGS: 75 15:04:58 -433.924304 0.0994 BFGS: 76 15:04:58 -433.930805 0.0943 BFGS: 77 15:04:58 -433.936299 0.0950 BFGS: 78 15:04:58 -433.941117 0.1001 BFGS: 79 15:04:58 -433.945635 0.0966 BFGS: 80 15:04:58 -433.950081 0.1016 BFGS: 81 15:04:58 -433.954346 0.1002 BFGS: 82 15:04:58 -433.957879 0.0954 BFGS: 83 15:04:58 -433.960789 0.0875 BFGS: 84 15:04:58 -433.962860 0.0752 BFGS: 85 15:04:58 -433.965218 0.0576 BFGS: 86 15:04:58 -433.968021 0.0602 BFGS: 87 15:04:58 -433.971037 0.0771 BFGS: 88 15:04:58 -433.973672 0.0844 BFGS: 89 15:04:58 -433.976346 0.0806 BFGS: 90 15:04:58 -433.978920 0.0797 BFGS: 91 15:04:58 -433.981347 0.0670 BFGS: 92 15:04:58 -433.983149 0.0652 BFGS: 93 15:04:58 -433.984579 0.0706 BFGS: 94 15:04:58 -433.985956 0.0563 BFGS: 95 15:04:58 -433.987509 0.0561 BFGS: 96 15:04:58 -433.989198 0.0758 BFGS: 97 15:04:58 -433.991038 0.0903 BFGS: 98 15:04:58 -433.993029 0.0849 BFGS: 99 15:04:58 -433.994919 0.0610 BFGS: 100 15:04:58 -433.996371 0.0575 BFGS: 101 15:04:58 -433.997423 0.0592 BFGS: 102 15:04:58 -433.998375 0.0612 BFGS: 103 15:04:58 -433.999387 0.0626 BFGS: 104 15:04:58 -434.000314 0.0625 BFGS: 105 15:04:58 -434.001074 0.0605 BFGS: 106 15:04:58 -434.001825 0.0571 BFGS: 107 15:04:58 -434.002797 0.0522 BFGS: 108 15:04:58 -434.004050 0.0461 BFGS: 109 15:04:58 -434.005369 0.0494 BFGS: 110 15:04:58 -434.006521 0.0448 BFGS: 111 15:04:58 -434.007548 0.0388 BFGS: 112 15:04:58 -434.008607 0.0405 BFGS: 113 15:04:58 -434.009758 0.0437 BFGS: 114 15:04:58 -434.010943 0.0569 BFGS: 115 15:04:58 -434.012221 0.0568 BFGS: 116 15:04:58 -434.013716 0.0502 BFGS: 117 15:04:58 -434.015346 0.0537 BFGS: 118 15:04:58 -434.016824 0.0521 BFGS: 119 15:04:58 -434.017883 0.0566 BFGS: 120 15:04:58 -434.018560 0.0485 BFGS: 121 15:04:58 -434.019068 0.0354 BFGS: 122 15:04:58 -434.019536 0.0309 BFGS: 123 15:04:58 -434.020008 0.0339 BFGS: 124 15:04:58 -434.020463 0.0297 BFGS: 125 15:04:58 -434.020841 0.0244 BFGS: 126 15:04:58 -434.021090 0.0227 BFGS: 127 15:04:58 -434.021248 0.0220 BFGS: 128 15:04:58 -434.021378 0.0220 BFGS: 129 15:04:58 -434.021531 0.0217 BFGS: 130 15:04:58 -434.021724 0.0209 BFGS: 131 15:04:58 -434.021953 0.0203 BFGS: 132 15:04:58 -434.022201 0.0248 BFGS: 133 15:04:58 -434.022457 0.0272 BFGS: 134 15:04:58 -434.022725 0.0311 BFGS: 135 15:04:58 -434.022987 0.0276 BFGS: 136 15:04:58 -434.023202 0.0186 BFGS: 137 15:04:58 -434.023346 0.0155 BFGS: 138 15:04:58 -434.023438 0.0169 BFGS: 139 15:04:58 -434.023506 0.0159 BFGS: 140 15:04:58 -434.023570 0.0114 BFGS: 141 15:04:58 -434.023633 0.0137 BFGS: 142 15:04:58 -434.023700 0.0192 BFGS: 143 15:04:58 -434.023771 0.0210 BFGS: 144 15:04:58 -434.023845 0.0179 BFGS: 145 15:04:58 -434.023924 0.0137 BFGS: 146 15:04:58 -434.024007 0.0194 BFGS: 147 15:04:58 -434.024098 0.0210 BFGS: 148 15:04:58 -434.024183 0.0167 BFGS: 149 15:04:58 -434.024244 0.0084 BFGS: 150 15:04:58 -434.024274 0.0060 BFGS: 151 15:04:58 -434.024289 0.0050 BFGS: 152 15:04:58 -434.024301 0.0060 BFGS: 153 15:04:58 -434.024314 0.0052 BFGS: 154 15:04:58 -434.024325 0.0049 BFGS: 155 15:04:58 -434.024333 0.0048 BFGS: 156 15:04:58 -434.024341 0.0040 BFGS: 157 15:04:58 -434.024347 0.0032 BFGS: 158 15:04:58 -434.024351 0.0035 BFGS: 159 15:04:58 -434.024355 0.0031 BFGS: 160 15:04:58 -434.024359 0.0031 BFGS: 161 15:04:58 -434.024363 0.0039 BFGS: 162 15:04:58 -434.024368 0.0047 BFGS: 163 15:04:59 -434.024372 0.0045 BFGS: 164 15:04:59 -434.024376 0.0035 BFGS: 165 15:04:59 -434.024381 0.0037 BFGS: 166 15:04:59 -434.024386 0.0037 BFGS: 167 15:04:59 -434.024390 0.0033 BFGS: 168 15:04:59 -434.024393 0.0031 BFGS: 169 15:04:59 -434.024395 0.0022 BFGS: 170 15:04:59 -434.024397 0.0021 BFGS: 171 15:04:59 -434.024398 0.0020 BFGS: 172 15:04:59 -434.024399 0.0019 BFGS: 173 15:04:59 -434.024400 0.0017 BFGS: 174 15:04:59 -434.024401 0.0015 BFGS: 175 15:04:59 -434.024403 0.0020 BFGS: 176 15:04:59 -434.024405 0.0020 BFGS: 177 15:04:59 -434.024407 0.0023 BFGS: 178 15:04:59 -434.024409 0.0027 BFGS: 179 15:04:59 -434.024411 0.0028 BFGS: 180 15:04:59 -434.024412 0.0022 BFGS: 181 15:04:59 -434.024413 0.0016 BFGS: 182 15:04:59 -434.024414 0.0015 BFGS: 183 15:04:59 -434.024415 0.0016 BFGS: 184 15:04:59 -434.024416 0.0015 BFGS: 185 15:04:59 -434.024417 0.0013 BFGS: 186 15:04:59 -434.024418 0.0014 BFGS: 187 15:04:59 -434.024418 0.0011 BFGS: 188 15:04:59 -434.024419 0.0008 BFGS: 189 15:04:59 -434.024419 0.0009 BFGS: 190 15:04:59 -434.024419 0.0009 BFGS: 191 15:04:59 -434.024420 0.0008 BFGS: 192 15:04:59 -434.024420 0.0008 BFGS: 193 15:04:59 -434.024420 0.0009 BFGS: 194 15:04:59 -434.024420 0.0008 BFGS: 195 15:04:59 -434.024421 0.0005 BFGS: 196 15:04:59 -434.024421 0.0004 BFGS: 197 15:04:59 -434.024421 0.0004 BFGS: 198 15:04:59 -434.024421 0.0004 BFGS: 199 15:04:59 -434.024421 0.0004 BFGS: 200 15:04:59 -434.024421 0.0004 BFGS: 201 15:04:59 -434.024421 0.0004 BFGS: 202 15:04:59 -434.024421 0.0004 BFGS: 203 15:04:59 -434.024421 0.0003 BFGS: 204 15:04:59 -434.024421 0.0003 BFGS: 205 15:04:59 -434.024421 0.0003 BFGS: 206 15:04:59 -434.024421 0.0003 BFGS: 207 15:04:59 -434.024421 0.0004 BFGS: 208 15:04:59 -434.024421 0.0005 BFGS: 209 15:04:59 -434.024422 0.0007 BFGS: 210 15:04:59 -434.024422 0.0006 BFGS: 211 15:04:59 -434.024422 0.0004 BFGS: 212 15:04:59 -434.024422 0.0003 BFGS: 213 15:04:59 -434.024422 0.0002 BFGS: 214 15:04:59 -434.024422 0.0002 BFGS: 215 15:04:59 -434.024422 0.0003 BFGS: 216 15:04:59 -434.024422 0.0003 BFGS: 217 15:04:59 -434.024422 0.0003 BFGS: 218 15:04:59 -434.024422 0.0002 BFGS: 219 15:04:59 -434.024422 0.0001 BFGS: 220 15:04:59 -434.024422 0.0001 BFGS: 221 15:04:59 -434.024422 0.0001 BFGS: 222 15:04:59 -434.024422 0.0001 BFGS: 223 15:04:59 -434.024422 0.0001 BFGS: 224 15:04:59 -434.024422 0.0002 BFGS: 225 15:04:59 -434.024422 0.0003 BFGS: 226 15:04:59 -434.024422 0.0003 BFGS: 227 15:04:59 -434.024422 0.0002 BFGS: 228 15:04:59 -434.024422 0.0001 BFGS: 229 15:04:59 -434.024422 0.0000 BFGS: 230 15:04:59 -434.024422 0.0000 BFGS: 231 15:04:59 -434.024422 0.0000 BFGS: 232 15:04:59 -434.024422 0.0000 BFGS: 233 15:04:59 -434.024422 0.0000 BFGS: 234 15:04:59 -434.024422 0.0000 BFGS: 235 15:04:59 -434.024422 0.0000 BFGS: 236 15:04:59 -434.024422 0.0001 BFGS: 237 15:04:59 -434.024422 0.0000 BFGS: 238 15:04:59 -434.024422 0.0000 BFGS: 239 15:04:59 -434.024422 0.0000 BFGS: 240 15:04:59 -434.024422 0.0000 BFGS: 241 15:04:59 -434.024422 0.0000 BFGS: 242 15:04:59 -434.024422 0.0000 BFGS: 243 15:04:59 -434.024422 0.0000 BFGS: 244 15:04:59 -434.024422 0.0000 BFGS: 245 15:04:59 -434.024422 0.0000 BFGS: 246 15:04:59 -434.024422 0.0000 BFGS: 247 15:04:59 -434.024422 0.0000 BFGS: 248 15:04:59 -434.024422 0.0000 Minimization converged after 248 steps. Maximum force component: 1.023845348785522e-08 eV/Angstrom Maximum stress component: 2.5569125560316923e-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', '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'] basis = [[0.10353213 0.55949637 0.67734387] [0.89646787 0.44050363 0.32265613] [0.58033006 0.33318701 0.10350956] [0.41966994 0.66681299 0.89649044] [0.48697492 0.1327184 0.87740353] [0.51302508 0.8672816 0.12259647] [0.37847488 0.28409212 0.0072106 ] [0.62152512 0.71590788 0.9927894 ] [0.39941664 0.25543371 0.52035035] [0.60058336 0.74456629 0.47964965] [0.31454453 0.34239939 0.66894239] [0.68545547 0.65760061 0.33105761] [0.26322294 0.36840811 0.83142502] [0.73677706 0.63159189 0.16857498] [0.40858753 0.3334823 0.1873729 ] [0.59141247 0.6665177 0.8126271 ] [0.45240468 0.86401722 0.6557191 ] [0.54759532 0.13598278 0.3442809 ] [0.46405877 0.67573795 0.31989437] [0.53594123 0.32426205 0.68010563] [0.32693832 0.32447407 0.33868411] [0.67306168 0.67552593 0.66131589] [0.81750576 0.52548989 0.55327399] [0.18249424 0.47451011 0.44672601] [0.2631438 0.93759206 0.43356952] [0.7368562 0.06240794 0.56643048] [0.12737988 0.90355243 0.54570263] [0.87262012 0.09644757 0.45429737] [0.81940763 0.98203881 0.28376 ] [0.18059237 0.01796119 0.71624 ] [0.95908062 0.05412729 0.63262161] [0.04091938 0.94587271 0.36737839] [0.09043808 0.88150913 0.6435225 ] [0.90956192 0.11849087 0.3564775 ] [0.43458326 0.37367282 0.29653261] [0.56541674 0.62632718 0.70346739] [0.21471886 0.31953009 0.72499288] [0.78528114 0.68046991 0.27500712] [0.29380992 0.24462371 0.4334469 ] [0.70619008 0.75537629 0.5665531 ] [0.42623987 0.1967592 0.63059652] [0.57376013 0.8032408 0.36940348] [0.38403271 0.36657131 0.90295934] [0.61596729 0.63342869 0.09704066] [0.46701522 0.20250461 0.10637433] [0.53298478 0.79749539 0.89362567] [0.15304127 0.81060885 0.44736805] [0.84695873 0.18939115 0.55263195]] cellpar = Cell([[11.965818476499779, 0.0948343978343998, 0.007540387641370172], [0.9205410946724668, 4.768301945777668, 0.03978333947560483], [-3.198366101207825, 0.8454039587336863, 14.458249543389545]]) forces = [[-1.97339359e-09 -2.51341800e-09 -4.81373124e-10] [ 1.97339359e-09 2.51341800e-09 4.81373124e-10] [-7.23777775e-09 3.41001073e-09 -1.14896904e-09] [ 7.23777775e-09 -3.41001073e-09 1.14896904e-09] [-7.12524841e-09 -7.99213787e-10 6.66146657e-09] [ 7.12524841e-09 7.99213787e-10 -6.66146657e-09] [ 3.55038237e-09 -1.24233456e-09 1.10975219e-10] [-3.55038237e-09 1.24233456e-09 -1.10975219e-10] [ 1.86506492e-09 2.18475436e-10 3.59908346e-09] [-1.86506492e-09 -2.18475436e-10 -3.59908346e-09] [-1.61477305e-09 -2.44159974e-09 -4.81180714e-09] [ 1.61477305e-09 2.44159974e-09 4.81180714e-09] [-2.50721897e-09 -1.63444604e-09 4.61609916e-09] [ 2.50721897e-09 1.63444604e-09 -4.61609916e-09] [-3.22217848e-09 3.93581895e-09 -5.41205910e-09] [ 3.22217848e-09 -3.93581895e-09 5.41205910e-09] [ 4.81144730e-10 -2.21716168e-09 -6.49531234e-09] [-4.81144730e-10 2.21716168e-09 6.49531234e-09] [ 4.50941447e-10 -1.50615436e-09 6.46338253e-09] [-4.50941447e-10 1.50615436e-09 -6.46338253e-09] [ 3.27137777e-09 5.00417496e-10 -1.29472480e-09] [-3.27137777e-09 -5.00417496e-10 1.29472480e-09] [ 1.02384535e-08 9.98638359e-10 -1.68870345e-09] [-1.02384535e-08 -9.98638359e-10 1.68870345e-09] [ 4.88281911e-09 -2.31042775e-09 -6.19067021e-09] [-4.88281911e-09 2.31042775e-09 6.19067021e-09] [-4.09065452e-10 8.83465473e-10 3.87936149e-09] [ 4.09065452e-10 -8.83465473e-10 -3.87936149e-09] [ 1.10042960e-09 -3.15697108e-09 4.34001613e-09] [-1.10042960e-09 3.15697108e-09 -4.34001613e-09] [ 1.19226401e-09 1.55917950e-09 1.90841354e-09] [-1.19226401e-09 -1.55917950e-09 -1.90841354e-09] [-1.87609887e-09 -3.12183080e-09 6.96303438e-10] [ 1.87609887e-09 3.12183080e-09 -6.96303438e-10] [ 3.22800662e-09 -3.38940071e-09 -3.14418335e-09] [-3.22800662e-09 3.38940071e-09 3.14418335e-09] [ 7.08876656e-09 2.14542044e-09 -8.36939335e-10] [-7.08876656e-09 -2.14542044e-09 8.36939335e-10] [ 4.74678511e-09 2.95473626e-09 6.75531716e-09] [-4.74678511e-09 -2.95473626e-09 -6.75531716e-09] [-1.86662286e-09 -7.94366242e-10 4.61821452e-09] [ 1.86662286e-09 7.94366242e-10 -4.61821452e-09] [ 2.62264123e-09 5.18845575e-09 2.08865368e-09] [-2.62264123e-09 -5.18845575e-09 -2.08865368e-09] [ 1.50352205e-09 -3.25031800e-09 -5.66600805e-09] [-1.50352205e-09 3.25031800e-09 5.66600805e-09] [-4.29380206e-09 3.46167869e-09 1.74622340e-09] [ 4.29380206e-09 -3.46167869e-09 -1.74622340e-09]] stress = [-1.56239013e-11 1.21840564e-11 1.16771095e-11 -2.55691256e-11 2.24366248e-12 -2.38860021e-11] energy per atom = -9.042175461336495 =============================================== 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. Prototype label changed during relaxation: test template prototype is A2B_aP48_2_16i_8i, while relaxed is A2B_mP48_10_2m2n6o_4o. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2