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 17:13:48 -430.332398 1.543180 BFGS: 1 17:13:48 -430.701244 0.741356 BFGS: 2 17:13:48 -430.845236 0.513988 BFGS: 3 17:13:49 -430.911938 0.353220 BFGS: 4 17:13:49 -430.950281 0.354054 BFGS: 5 17:13:49 -430.975326 0.370981 BFGS: 6 17:13:49 -431.004791 0.267756 BFGS: 7 17:13:49 -431.033578 0.316864 BFGS: 8 17:13:50 -431.076217 0.340646 BFGS: 9 17:13:50 -431.121372 0.358030 BFGS: 10 17:13:50 -431.168561 0.429216 BFGS: 11 17:13:50 -431.215804 0.458608 BFGS: 12 17:13:50 -431.260704 0.433326 BFGS: 13 17:13:51 -431.301384 0.367689 BFGS: 14 17:13:51 -431.337175 0.342216 BFGS: 15 17:13:51 -431.368486 0.340671 BFGS: 16 17:13:51 -431.396579 0.330241 BFGS: 17 17:13:51 -431.422975 0.313864 BFGS: 18 17:13:51 -431.448755 0.298569 BFGS: 19 17:13:52 -431.474362 0.294538 BFGS: 20 17:13:52 -431.499513 0.293100 BFGS: 21 17:13:52 -431.523929 0.308063 BFGS: 22 17:13:52 -431.547914 0.318071 BFGS: 23 17:13:52 -431.571788 0.311215 BFGS: 24 17:13:53 -431.595302 0.325542 BFGS: 25 17:13:53 -431.618009 0.330672 BFGS: 26 17:13:53 -431.639399 0.320239 BFGS: 27 17:13:53 -431.659292 0.298055 BFGS: 28 17:13:53 -431.677602 0.267636 BFGS: 29 17:13:53 -431.694389 0.231782 BFGS: 30 17:13:54 -431.709910 0.233293 BFGS: 31 17:13:54 -431.724353 0.248108 BFGS: 32 17:13:54 -431.738019 0.254342 BFGS: 33 17:13:54 -431.751155 0.251624 BFGS: 34 17:13:54 -431.764198 0.240358 BFGS: 35 17:13:55 -431.777324 0.221308 BFGS: 36 17:13:55 -431.790918 0.244506 BFGS: 37 17:13:55 -431.805072 0.267044 BFGS: 38 17:13:55 -431.819759 0.286443 BFGS: 39 17:13:55 -431.834940 0.302199 BFGS: 40 17:13:56 -431.850689 0.313953 BFGS: 41 17:13:56 -431.867064 0.321542 BFGS: 42 17:13:56 -431.883793 0.324648 BFGS: 43 17:13:56 -431.901194 0.323252 BFGS: 44 17:13:56 -431.919072 0.317146 BFGS: 45 17:13:56 -431.937647 0.305269 BFGS: 46 17:13:57 -431.957028 0.298592 BFGS: 47 17:13:57 -431.977566 0.279830 BFGS: 48 17:13:57 -432.000090 0.291837 BFGS: 49 17:13:57 -432.025033 0.301653 BFGS: 50 17:13:57 -432.051563 0.259268 BFGS: 51 17:13:57 -432.069998 0.239157 BFGS: 52 17:13:58 -432.101984 0.302917 BFGS: 53 17:13:58 -432.128043 0.305429 BFGS: 54 17:13:58 -432.158535 0.278575 BFGS: 55 17:13:58 -432.184691 0.312036 BFGS: 56 17:13:58 -432.208079 0.257353 BFGS: 57 17:13:58 -432.229118 0.215084 BFGS: 58 17:13:59 -432.250692 0.198691 BFGS: 59 17:13:59 -432.271762 0.214890 BFGS: 60 17:13:59 -432.291608 0.198418 BFGS: 61 17:13:59 -432.307718 0.186597 BFGS: 62 17:13:59 -432.330270 0.194455 BFGS: 63 17:14:00 -432.347316 0.182646 BFGS: 64 17:14:00 -432.363409 0.191348 BFGS: 65 17:14:00 -432.377318 0.162961 BFGS: 66 17:14:00 -432.388454 0.166340 BFGS: 67 17:14:00 -432.398121 0.164527 BFGS: 68 17:14:01 -432.407477 0.165643 BFGS: 69 17:14:01 -432.416472 0.172722 BFGS: 70 17:14:01 -432.425563 0.172357 BFGS: 71 17:14:01 -432.436069 0.136135 BFGS: 72 17:14:01 -432.446520 0.166135 BFGS: 73 17:14:02 -432.456025 0.175445 BFGS: 74 17:14:02 -432.465877 0.164822 BFGS: 75 17:14:02 -432.474874 0.154056 BFGS: 76 17:14:02 -432.483119 0.142992 BFGS: 77 17:14:03 -432.489000 0.145875 BFGS: 78 17:14:03 -432.494042 0.115018 BFGS: 79 17:14:03 -432.499043 0.097578 BFGS: 80 17:14:03 -432.504441 0.096554 BFGS: 81 17:14:04 -432.510247 0.103636 BFGS: 82 17:14:04 -432.517053 0.116593 BFGS: 83 17:14:04 -432.523898 0.140898 BFGS: 84 17:14:04 -432.531447 0.137624 BFGS: 85 17:14:04 -432.538260 0.110273 BFGS: 86 17:14:04 -432.542952 0.092503 BFGS: 87 17:14:04 -432.545715 0.094145 BFGS: 88 17:14:05 -432.548671 0.072732 BFGS: 89 17:14:05 -432.551113 0.079435 BFGS: 90 17:14:05 -432.554060 0.086967 BFGS: 91 17:14:05 -432.557347 0.085351 BFGS: 92 17:14:05 -432.561027 0.081975 BFGS: 93 17:14:06 -432.564797 0.077844 BFGS: 94 17:14:06 -432.567871 0.068220 BFGS: 95 17:14:06 -432.570197 0.077715 BFGS: 96 17:14:06 -432.572184 0.078724 BFGS: 97 17:14:06 -432.574052 0.063729 BFGS: 98 17:14:06 -432.575726 0.080187 BFGS: 99 17:14:07 -432.577110 0.075439 BFGS: 100 17:14:07 -432.578367 0.061130 BFGS: 101 17:14:07 -432.579589 0.048593 BFGS: 102 17:14:07 -432.580668 0.045048 BFGS: 103 17:14:08 -432.581446 0.036053 BFGS: 104 17:14:08 -432.581945 0.029628 BFGS: 105 17:14:08 -432.582360 0.027408 BFGS: 106 17:14:08 -432.582733 0.025802 BFGS: 107 17:14:08 -432.583062 0.023778 BFGS: 108 17:14:09 -432.583335 0.021413 BFGS: 109 17:14:09 -432.583571 0.020976 BFGS: 110 17:14:09 -432.583760 0.022039 BFGS: 111 17:14:09 -432.583908 0.022443 BFGS: 112 17:14:09 -432.584046 0.022689 BFGS: 113 17:14:10 -432.584221 0.022802 BFGS: 114 17:14:10 -432.584466 0.026474 BFGS: 115 17:14:10 -432.584765 0.025415 BFGS: 116 17:14:10 -432.585072 0.023775 BFGS: 117 17:14:10 -432.585376 0.025894 BFGS: 118 17:14:11 -432.585716 0.029554 BFGS: 119 17:14:11 -432.586118 0.027399 BFGS: 120 17:14:11 -432.586537 0.030642 BFGS: 121 17:14:11 -432.586921 0.025584 BFGS: 122 17:14:11 -432.587259 0.025262 BFGS: 123 17:14:12 -432.587621 0.028879 BFGS: 124 17:14:12 -432.588016 0.030393 BFGS: 125 17:14:12 -432.588419 0.031389 BFGS: 126 17:14:12 -432.588815 0.032285 BFGS: 127 17:14:12 -432.589192 0.030621 BFGS: 128 17:14:13 -432.589563 0.035045 BFGS: 129 17:14:13 -432.589951 0.030870 BFGS: 130 17:14:13 -432.590340 0.028637 BFGS: 131 17:14:13 -432.590718 0.032380 BFGS: 132 17:14:13 -432.591085 0.031759 BFGS: 133 17:14:14 -432.591426 0.023495 BFGS: 134 17:14:14 -432.591702 0.019686 BFGS: 135 17:14:14 -432.591890 0.014960 BFGS: 136 17:14:14 -432.592004 0.013210 BFGS: 137 17:14:14 -432.592090 0.014040 BFGS: 138 17:14:15 -432.592186 0.015532 BFGS: 139 17:14:15 -432.592302 0.020160 BFGS: 140 17:14:15 -432.592421 0.018623 BFGS: 141 17:14:15 -432.592518 0.011369 BFGS: 142 17:14:15 -432.592589 0.011253 BFGS: 143 17:14:15 -432.592652 0.011283 BFGS: 144 17:14:16 -432.592714 0.012852 BFGS: 145 17:14:16 -432.592773 0.012106 BFGS: 146 17:14:16 -432.592828 0.011235 BFGS: 147 17:14:16 -432.592889 0.011133 BFGS: 148 17:14:16 -432.592974 0.016228 BFGS: 149 17:14:17 -432.593096 0.021800 BFGS: 150 17:14:17 -432.593240 0.021511 BFGS: 151 17:14:17 -432.593370 0.015927 BFGS: 152 17:14:17 -432.593467 0.013891 BFGS: 153 17:14:17 -432.593545 0.013746 BFGS: 154 17:14:17 -432.593617 0.012738 BFGS: 155 17:14:18 -432.593686 0.013386 BFGS: 156 17:14:18 -432.593752 0.011656 BFGS: 157 17:14:18 -432.593817 0.011236 BFGS: 158 17:14:18 -432.593877 0.009889 BFGS: 159 17:14:18 -432.593920 0.009062 BFGS: 160 17:14:19 -432.593948 0.009023 BFGS: 161 17:14:19 -432.593970 0.008926 BFGS: 162 17:14:19 -432.593995 0.008808 BFGS: 163 17:14:19 -432.594029 0.008579 BFGS: 164 17:14:19 -432.594071 0.009295 BFGS: 165 17:14:20 -432.594123 0.009971 BFGS: 166 17:14:20 -432.594184 0.011738 BFGS: 167 17:14:20 -432.594254 0.011479 BFGS: 168 17:14:20 -432.594325 0.013333 BFGS: 169 17:14:21 -432.594383 0.012584 BFGS: 170 17:14:21 -432.594419 0.010717 BFGS: 171 17:14:21 -432.594445 0.009691 BFGS: 172 17:14:21 -432.594471 0.009353 BFGS: 173 17:14:21 -432.594505 0.009586 BFGS: 174 17:14:22 -432.594544 0.009644 BFGS: 175 17:14:22 -432.594577 0.006751 BFGS: 176 17:14:22 -432.594597 0.006881 BFGS: 177 17:14:22 -432.594610 0.006666 BFGS: 178 17:14:23 -432.594624 0.005481 BFGS: 179 17:14:23 -432.594641 0.004750 BFGS: 180 17:14:23 -432.594657 0.004272 BFGS: 181 17:14:23 -432.594667 0.004159 BFGS: 182 17:14:23 -432.594673 0.003450 BFGS: 183 17:14:23 -432.594678 0.003351 BFGS: 184 17:14:24 -432.594683 0.003035 BFGS: 185 17:14:24 -432.594687 0.003079 BFGS: 186 17:14:24 -432.594692 0.003211 BFGS: 187 17:14:24 -432.594697 0.003448 BFGS: 188 17:14:24 -432.594703 0.003188 BFGS: 189 17:14:25 -432.594708 0.003210 BFGS: 190 17:14:25 -432.594711 0.003065 BFGS: 191 17:14:25 -432.594714 0.002947 BFGS: 192 17:14:25 -432.594717 0.002935 BFGS: 193 17:14:25 -432.594720 0.003192 BFGS: 194 17:14:26 -432.594725 0.002751 BFGS: 195 17:14:26 -432.594729 0.002668 BFGS: 196 17:14:26 -432.594733 0.002668 BFGS: 197 17:14:26 -432.594737 0.003156 BFGS: 198 17:14:26 -432.594741 0.003053 BFGS: 199 17:14:26 -432.594745 0.002311 BFGS: 200 17:14:27 -432.594747 0.001742 BFGS: 201 17:14:27 -432.594748 0.001576 BFGS: 202 17:14:27 -432.594749 0.002008 BFGS: 203 17:14:27 -432.594750 0.002381 BFGS: 204 17:14:28 -432.594752 0.002195 BFGS: 205 17:14:28 -432.594755 0.002349 BFGS: 206 17:14:28 -432.594757 0.001932 BFGS: 207 17:14:28 -432.594758 0.001650 BFGS: 208 17:14:28 -432.594759 0.001333 BFGS: 209 17:14:29 -432.594760 0.000955 BFGS: 210 17:14:29 -432.594760 0.000699 BFGS: 211 17:14:29 -432.594761 0.000681 BFGS: 212 17:14:29 -432.594761 0.000669 BFGS: 213 17:14:29 -432.594761 0.000651 BFGS: 214 17:14:30 -432.594761 0.000626 BFGS: 215 17:14:30 -432.594761 0.000665 BFGS: 216 17:14:30 -432.594761 0.000962 BFGS: 217 17:14:30 -432.594762 0.001260 BFGS: 218 17:14:30 -432.594762 0.001582 BFGS: 219 17:14:31 -432.594763 0.001771 BFGS: 220 17:14:31 -432.594764 0.001161 BFGS: 221 17:14:31 -432.594765 0.000369 BFGS: 222 17:14:31 -432.594765 0.000157 BFGS: 223 17:14:32 -432.594765 0.000102 BFGS: 224 17:14:32 -432.594765 0.000049 BFGS: 225 17:14:32 -432.594765 0.000025 BFGS: 226 17:14:32 -432.594765 0.000013 BFGS: 227 17:14:32 -432.594765 0.000006 BFGS: 228 17:14:33 -432.594765 0.000002 BFGS: 229 17:14:33 -432.594765 0.000001 BFGS: 230 17:14:33 -432.594765 0.000000 BFGS: 231 17:14:33 -432.594765 0.000000 BFGS: 232 17:14:33 -432.594765 0.000000 BFGS: 233 17:14:34 -432.594765 0.000000 BFGS: 234 17:14:34 -432.594765 0.000000 BFGS: 235 17:14:34 -432.594765 0.000000 BFGS: 236 17:14:34 -432.594765 0.000000 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 17:15:13 -396.302677 4.261790 BFGS: 1 17:15:14 -400.742792 1.854452 BFGS: 2 17:15:14 -401.573350 0.714424 BFGS: 3 17:15:14 -401.653025 0.448256 BFGS: 4 17:15:14 -401.723287 0.397151 BFGS: 5 17:15:14 -401.774308 0.454299 BFGS: 6 17:15:15 -401.843093 0.403714 BFGS: 7 17:15:15 -401.879389 0.257278 BFGS: 8 17:15:15 -401.903406 0.173861 BFGS: 9 17:15:15 -401.915693 0.181626 BFGS: 10 17:15:15 -401.924334 0.185007 BFGS: 11 17:15:16 -401.931150 0.182704 BFGS: 12 17:15:16 -401.936881 0.179025 BFGS: 13 17:15:16 -401.941644 0.170418 BFGS: 14 17:15:16 -401.945182 0.162865 BFGS: 15 17:15:16 -401.948106 0.154959 BFGS: 16 17:15:16 -401.952538 0.149019 BFGS: 17 17:15:16 -401.961892 0.160657 BFGS: 18 17:15:17 -401.971926 0.184473 BFGS: 19 17:15:17 -401.982868 0.209165 BFGS: 20 17:15:17 -401.994460 0.224919 BFGS: 21 17:15:17 -402.006458 0.234812 BFGS: 22 17:15:17 -402.018687 0.240649 BFGS: 23 17:15:18 -402.030925 0.243295 BFGS: 24 17:15:18 -402.043201 0.242580 BFGS: 25 17:15:18 -402.055327 0.239321 BFGS: 26 17:15:18 -402.067182 0.234130 BFGS: 27 17:15:18 -402.078673 0.227400 BFGS: 28 17:15:18 -402.089737 0.219391 BFGS: 29 17:15:19 -402.100322 0.210288 BFGS: 30 17:15:19 -402.110393 0.200376 BFGS: 31 17:15:19 -402.119933 0.189743 BFGS: 32 17:15:19 -402.128910 0.178636 BFGS: 33 17:15:19 -402.137305 0.167046 BFGS: 34 17:15:19 -402.145127 0.154883 BFGS: 35 17:15:19 -402.152365 0.146882 BFGS: 36 17:15:20 -402.159022 0.147040 BFGS: 37 17:15:20 -402.165111 0.147291 BFGS: 38 17:15:20 -402.170644 0.147490 BFGS: 39 17:15:20 -402.175638 0.147589 BFGS: 40 17:15:20 -402.180124 0.147676 BFGS: 41 17:15:21 -402.184133 0.147672 BFGS: 42 17:15:21 -402.187704 0.147457 BFGS: 43 17:15:21 -402.190883 0.147071 BFGS: 44 17:15:21 -402.193735 0.146590 BFGS: 45 17:15:21 -402.196333 0.145942 BFGS: 46 17:15:22 -402.198768 0.151288 BFGS: 47 17:15:22 -402.201134 0.157132 BFGS: 48 17:15:22 -402.203543 0.162541 BFGS: 49 17:15:23 -402.206092 0.167490 BFGS: 50 17:15:23 -402.208870 0.171954 BFGS: 51 17:15:23 -402.211925 0.175979 BFGS: 52 17:15:23 -402.215339 0.179420 BFGS: 53 17:15:23 -402.219144 0.182317 BFGS: 54 17:15:23 -402.223340 0.184714 BFGS: 55 17:15:24 -402.227909 0.186553 BFGS: 56 17:15:24 -402.232808 0.187862 BFGS: 57 17:15:24 -402.238107 0.188553 BFGS: 58 17:15:24 -402.243771 0.188674 BFGS: 59 17:15:24 -402.249785 0.188202 BFGS: 60 17:15:25 -402.256102 0.187122 BFGS: 61 17:15:25 -402.262656 0.185420 BFGS: 62 17:15:25 -402.269373 0.183140 BFGS: 63 17:15:25 -402.276117 0.180315 BFGS: 64 17:15:25 -402.282882 0.176774 BFGS: 65 17:15:25 -402.289646 0.172675 BFGS: 66 17:15:26 -402.296249 0.167861 BFGS: 67 17:15:26 -402.302478 0.162418 BFGS: 68 17:15:26 -402.308292 0.156326 BFGS: 69 17:15:26 -402.313705 0.149696 BFGS: 70 17:15:26 -402.318800 0.142615 BFGS: 71 17:15:27 -402.323735 0.135248 BFGS: 72 17:15:27 -402.328807 0.127911 BFGS: 73 17:15:27 -402.334201 0.121208 BFGS: 74 17:15:27 -402.339930 0.137932 BFGS: 75 17:15:27 -402.345909 0.151587 BFGS: 76 17:15:27 -402.351995 0.162407 BFGS: 77 17:15:28 -402.358065 0.170866 BFGS: 78 17:15:28 -402.364060 0.177467 BFGS: 79 17:15:28 -402.369975 0.182631 BFGS: 80 17:15:28 -402.375817 0.186687 BFGS: 81 17:15:28 -402.381588 0.189903 BFGS: 82 17:15:29 -402.387296 0.192474 BFGS: 83 17:15:29 -402.392912 0.194643 BFGS: 84 17:15:29 -402.398409 0.196583 BFGS: 85 17:15:29 -402.403824 0.198278 BFGS: 86 17:15:29 -402.409176 0.199808 BFGS: 87 17:15:29 -402.414457 0.201275 BFGS: 88 17:15:29 -402.419696 0.202680 BFGS: 89 17:15:30 -402.424881 0.204123 BFGS: 90 17:15:30 -402.430017 0.205640 BFGS: 91 17:15:30 -402.435112 0.207252 BFGS: 92 17:15:30 -402.440202 0.208956 BFGS: 93 17:15:30 -402.445362 0.210585 BFGS: 94 17:15:30 -402.450605 0.212149 BFGS: 95 17:15:31 -402.455946 0.213648 BFGS: 96 17:15:31 -402.461346 0.215137 BFGS: 97 17:15:31 -402.466749 0.216705 BFGS: 98 17:15:31 -402.472124 0.218405 BFGS: 99 17:15:31 -402.477484 0.220232 BFGS: 100 17:15:32 -402.482840 0.222037 BFGS: 101 17:15:32 -402.488210 0.223800 BFGS: 102 17:15:32 -402.493624 0.225477 BFGS: 103 17:15:32 -402.499106 0.227042 BFGS: 104 17:15:33 -402.504681 0.228452 BFGS: 105 17:15:33 -402.510346 0.229724 BFGS: 106 17:15:33 -402.516087 0.230853 BFGS: 107 17:15:33 -402.521914 0.231862 BFGS: 108 17:15:34 -402.527802 0.232826 BFGS: 109 17:15:34 -402.533743 0.233798 BFGS: 110 17:15:34 -402.539728 0.234782 BFGS: 111 17:15:34 -402.545786 0.235750 BFGS: 112 17:15:35 -402.551910 0.236670 BFGS: 113 17:15:35 -402.558092 0.237518 BFGS: 114 17:15:35 -402.564292 0.238357 BFGS: 115 17:15:36 -402.570544 0.239068 BFGS: 116 17:15:36 -402.576857 0.239647 BFGS: 117 17:15:36 -402.583242 0.240071 BFGS: 118 17:15:36 -402.589690 0.240401 BFGS: 119 17:15:36 -402.596192 0.240661 BFGS: 120 17:15:37 -402.602751 0.240827 BFGS: 121 17:15:37 -402.609375 0.240896 BFGS: 122 17:15:37 -402.616098 0.240764 BFGS: 123 17:15:38 -402.622922 0.240368 BFGS: 124 17:15:38 -402.629835 0.239852 BFGS: 125 17:15:38 -402.636820 0.239252 BFGS: 126 17:15:38 -402.643903 0.238388 BFGS: 127 17:15:39 -402.651101 0.237183 BFGS: 128 17:15:39 -402.658377 0.235360 BFGS: 129 17:15:39 -402.665661 0.233800 BFGS: 130 17:15:39 -402.672966 0.232311 BFGS: 131 17:15:40 -402.680295 0.230826 BFGS: 132 17:15:40 -402.687629 0.230540 BFGS: 133 17:15:40 -402.695077 0.230298 BFGS: 134 17:15:41 -402.702598 0.229997 BFGS: 135 17:15:41 -402.710150 0.229641 BFGS: 136 17:15:41 -402.717739 0.229225 BFGS: 137 17:15:41 -402.725361 0.228778 BFGS: 138 17:15:42 -402.733020 0.228346 BFGS: 139 17:15:42 -402.740678 0.227890 BFGS: 140 17:15:42 -402.748363 0.227356 BFGS: 141 17:15:42 -402.756034 0.226719 BFGS: 142 17:15:43 -402.763669 0.225980 BFGS: 143 17:15:43 -402.771331 0.225247 BFGS: 144 17:15:43 -402.779055 0.224782 BFGS: 145 17:15:44 -402.786860 0.223827 BFGS: 146 17:15:44 -402.794723 0.222866 BFGS: 147 17:15:44 -402.802634 0.221796 BFGS: 148 17:15:44 -402.810547 0.220667 BFGS: 149 17:15:44 -402.818411 0.219494 BFGS: 150 17:15:45 -402.826231 0.218300 BFGS: 151 17:15:45 -402.834022 0.217101 BFGS: 152 17:15:45 -402.841787 0.215823 BFGS: 153 17:15:45 -402.849524 0.214450 BFGS: 154 17:15:45 -402.857217 0.212997 BFGS: 155 17:15:45 -402.864869 0.211309 BFGS: 156 17:15:46 -402.872515 0.209496 BFGS: 157 17:15:46 -402.880149 0.207512 BFGS: 158 17:15:46 -402.887773 0.205390 BFGS: 159 17:15:46 -402.895339 0.203376 BFGS: 160 17:15:46 -402.902825 0.201363 BFGS: 161 17:15:47 -402.910232 0.199231 BFGS: 162 17:15:47 -402.917570 0.196887 BFGS: 163 17:15:47 -402.924843 0.194457 BFGS: 164 17:15:47 -402.932054 0.191856 BFGS: 165 17:15:47 -402.939268 0.188810 BFGS: 166 17:15:48 -402.946501 0.185307 BFGS: 167 17:15:48 -402.953735 0.181470 BFGS: 168 17:15:48 -402.960960 0.177284 BFGS: 169 17:15:48 -402.968176 0.172712 BFGS: 170 17:15:49 -402.975392 0.169045 BFGS: 171 17:15:49 -402.982559 0.166456 BFGS: 172 17:15:49 -402.989660 0.163311 BFGS: 173 17:15:49 -402.996706 0.159624 BFGS: 174 17:15:49 -403.003704 0.155550 BFGS: 175 17:15:50 -403.010648 0.150979 BFGS: 176 17:15:50 -403.017518 0.145829 BFGS: 177 17:15:50 -403.024280 0.140127 BFGS: 178 17:15:51 -403.030965 0.133792 BFGS: 179 17:15:51 -403.037608 0.126684 BFGS: 180 17:15:51 -403.044270 0.118583 BFGS: 181 17:15:51 -403.050944 0.109173 BFGS: 182 17:15:52 -403.057619 0.103554 BFGS: 183 17:15:52 -403.064373 0.102457 BFGS: 184 17:15:52 -403.071441 0.099793 BFGS: 185 17:15:53 -403.079249 0.096379 BFGS: 186 17:15:53 -403.086724 0.109424 BFGS: 187 17:15:53 -403.093873 0.111120 BFGS: 188 17:15:54 -403.099169 0.107034 BFGS: 189 17:15:54 -403.103743 0.101348 BFGS: 190 17:15:54 -403.107927 0.094962 BFGS: 191 17:15:54 -403.111786 0.088290 BFGS: 192 17:15:55 -403.115346 0.082638 BFGS: 193 17:15:55 -403.118672 0.076997 BFGS: 194 17:15:55 -403.121797 0.071344 BFGS: 195 17:15:55 -403.124813 0.071239 BFGS: 196 17:15:56 -403.127964 0.069757 BFGS: 197 17:15:56 -403.131916 0.065329 BFGS: 198 17:15:56 -403.136014 0.078786 BFGS: 199 17:15:56 -403.141592 0.096271 BFGS: 200 17:15:57 -403.144824 0.098869 BFGS: 201 17:15:57 -403.147413 0.094737 BFGS: 202 17:15:57 -403.149618 0.086821 BFGS: 203 17:15:57 -403.151513 0.076796 BFGS: 204 17:15:58 -403.153196 0.064840 BFGS: 205 17:15:58 -403.154799 0.058152 BFGS: 206 17:15:58 -403.156482 0.054777 BFGS: 207 17:15:59 -403.158452 0.049703 BFGS: 208 17:15:59 -403.160979 0.049516 BFGS: 209 17:15:59 -403.163600 0.058040 BFGS: 210 17:15:59 -403.166326 0.061201 BFGS: 211 17:15:59 -403.168840 0.059162 BFGS: 212 17:16:00 -403.170146 0.051366 BFGS: 213 17:16:00 -403.171545 0.033323 BFGS: 214 17:16:00 -403.172583 0.032310 BFGS: 215 17:16:00 -403.173841 0.035756 BFGS: 216 17:16:00 -403.174708 0.032719 BFGS: 217 17:16:01 -403.175147 0.032673 BFGS: 218 17:16:01 -403.175456 0.032526 BFGS: 219 17:16:01 -403.175941 0.031695 BFGS: 220 17:16:01 -403.176669 0.029862 BFGS: 221 17:16:01 -403.177501 0.031939 BFGS: 222 17:16:02 -403.178097 0.029956 BFGS: 223 17:16:02 -403.178428 0.025927 BFGS: 224 17:16:02 -403.178648 0.025621 BFGS: 225 17:16:02 -403.178849 0.025304 BFGS: 226 17:16:02 -403.179025 0.024953 BFGS: 227 17:16:03 -403.179187 0.024538 BFGS: 228 17:16:03 -403.179368 0.024006 BFGS: 229 17:16:03 -403.179579 0.023401 BFGS: 230 17:16:03 -403.179816 0.025676 BFGS: 231 17:16:04 -403.180089 0.026705 BFGS: 232 17:16:04 -403.180456 0.031949 BFGS: 233 17:16:04 -403.180995 0.034920 BFGS: 234 17:16:04 -403.181735 0.037198 BFGS: 235 17:16:05 -403.182559 0.048241 BFGS: 236 17:16:05 -403.183373 0.044599 BFGS: 237 17:16:05 -403.184174 0.039361 BFGS: 238 17:16:05 -403.185160 0.047090 BFGS: 239 17:16:06 -403.186246 0.050984 BFGS: 240 17:16:06 -403.187319 0.050814 BFGS: 241 17:16:06 -403.188286 0.042019 BFGS: 242 17:16:07 -403.189182 0.034022 BFGS: 243 17:16:07 -403.189960 0.033242 BFGS: 244 17:16:07 -403.190523 0.032022 BFGS: 245 17:16:08 -403.190918 0.030713 BFGS: 246 17:16:08 -403.191304 0.027464 BFGS: 247 17:16:08 -403.191765 0.027123 BFGS: 248 17:16:09 -403.192226 0.033030 BFGS: 249 17:16:09 -403.192608 0.029311 BFGS: 250 17:16:09 -403.192920 0.025261 BFGS: 251 17:16:09 -403.193219 0.025035 BFGS: 252 17:16:10 -403.193576 0.028816 BFGS: 253 17:16:10 -403.193990 0.030859 BFGS: 254 17:16:10 -403.194470 0.032626 BFGS: 255 17:16:10 -403.195053 0.035287 BFGS: 256 17:16:10 -403.195689 0.031099 BFGS: 257 17:16:11 -403.196229 0.036368 BFGS: 258 17:16:11 -403.196625 0.033313 BFGS: 259 17:16:11 -403.196932 0.026733 BFGS: 260 17:16:12 -403.197219 0.027271 BFGS: 261 17:16:12 -403.197482 0.029595 BFGS: 262 17:16:12 -403.197721 0.024944 BFGS: 263 17:16:13 -403.197992 0.028667 BFGS: 264 17:16:13 -403.198376 0.026184 BFGS: 265 17:16:13 -403.198943 0.033477 BFGS: 266 17:16:13 -403.199716 0.050965 BFGS: 267 17:16:13 -403.200635 0.060249 BFGS: 268 17:16:14 -403.201558 0.048418 BFGS: 269 17:16:14 -403.202344 0.036269 BFGS: 270 17:16:14 -403.202903 0.036512 BFGS: 271 17:16:14 -403.203291 0.029480 BFGS: 272 17:16:15 -403.203589 0.024877 BFGS: 273 17:16:15 -403.203839 0.015767 BFGS: 274 17:16:15 -403.204040 0.015865 BFGS: 275 17:16:16 -403.204196 0.016839 BFGS: 276 17:16:16 -403.204335 0.016486 BFGS: 277 17:16:16 -403.204487 0.019357 BFGS: 278 17:16:16 -403.204662 0.022731 BFGS: 279 17:16:16 -403.204862 0.032649 BFGS: 280 17:16:17 -403.205098 0.034114 BFGS: 281 17:16:17 -403.205378 0.024863 BFGS: 282 17:16:17 -403.205655 0.020660 BFGS: 283 17:16:18 -403.205860 0.017505 BFGS: 284 17:16:18 -403.205980 0.014098 BFGS: 285 17:16:18 -403.206059 0.011248 BFGS: 286 17:16:18 -403.206121 0.010296 BFGS: 287 17:16:18 -403.206166 0.010653 BFGS: 288 17:16:18 -403.206195 0.008502 BFGS: 289 17:16:19 -403.206218 0.007189 BFGS: 290 17:16:19 -403.206247 0.007495 BFGS: 291 17:16:19 -403.206288 0.009188 BFGS: 292 17:16:19 -403.206342 0.009549 BFGS: 293 17:16:20 -403.206406 0.010152 BFGS: 294 17:16:20 -403.206482 0.012085 BFGS: 295 17:16:20 -403.206577 0.015694 BFGS: 296 17:16:20 -403.206708 0.019201 BFGS: 297 17:16:21 -403.206899 0.024094 BFGS: 298 17:16:21 -403.207169 0.025646 BFGS: 299 17:16:21 -403.207510 0.029418 BFGS: 300 17:16:21 -403.207845 0.027877 BFGS: 301 17:16:22 -403.208106 0.023907 BFGS: 302 17:16:22 -403.208282 0.019470 BFGS: 303 17:16:22 -403.208397 0.014020 BFGS: 304 17:16:22 -403.208467 0.010430 BFGS: 305 17:16:22 -403.208504 0.010629 BFGS: 306 17:16:22 -403.208528 0.010741 BFGS: 307 17:16:23 -403.208551 0.010847 BFGS: 308 17:16:23 -403.208583 0.010984 BFGS: 309 17:16:23 -403.208633 0.011179 BFGS: 310 17:16:23 -403.208712 0.013441 BFGS: 311 17:16:24 -403.208829 0.016372 BFGS: 312 17:16:24 -403.208984 0.018355 BFGS: 313 17:16:24 -403.209160 0.022197 BFGS: 314 17:16:24 -403.209342 0.026317 BFGS: 315 17:16:25 -403.209525 0.024557 BFGS: 316 17:16:25 -403.209711 0.018190 BFGS: 317 17:16:25 -403.209877 0.016972 BFGS: 318 17:16:26 -403.210008 0.013398 BFGS: 319 17:16:26 -403.210112 0.013262 BFGS: 320 17:16:26 -403.210207 0.011090 BFGS: 321 17:16:27 -403.210292 0.009356 BFGS: 322 17:16:27 -403.210357 0.011204 BFGS: 323 17:16:27 -403.210403 0.011620 BFGS: 324 17:16:27 -403.210446 0.010090 BFGS: 325 17:16:27 -403.210503 0.012393 BFGS: 326 17:16:28 -403.210584 0.014277 BFGS: 327 17:16:28 -403.210691 0.013908 BFGS: 328 17:16:28 -403.210808 0.015446 BFGS: 329 17:16:28 -403.210905 0.012802 BFGS: 330 17:16:28 -403.210961 0.007533 BFGS: 331 17:16:29 -403.210986 0.004919 BFGS: 332 17:16:29 -403.211000 0.005076 BFGS: 333 17:16:29 -403.211010 0.005372 BFGS: 334 17:16:29 -403.211020 0.005708 BFGS: 335 17:16:30 -403.211028 0.005904 BFGS: 336 17:16:30 -403.211036 0.005923 BFGS: 337 17:16:30 -403.211047 0.005771 BFGS: 338 17:16:31 -403.211069 0.006542 BFGS: 339 17:16:31 -403.211115 0.010610 BFGS: 340 17:16:31 -403.211206 0.017216 BFGS: 341 17:16:31 -403.211375 0.024925 BFGS: 342 17:16:31 -403.211648 0.030610 BFGS: 343 17:16:32 -403.211958 0.031323 BFGS: 344 17:16:32 -403.212266 0.027806 BFGS: 345 17:16:32 -403.212556 0.022280 BFGS: 346 17:16:33 -403.212798 0.021194 BFGS: 347 17:16:33 -403.212941 0.021047 BFGS: 348 17:16:33 -403.213081 0.014717 BFGS: 349 17:16:33 -403.213149 0.009336 BFGS: 350 17:16:33 -403.213182 0.005600 BFGS: 351 17:16:34 -403.213193 0.003373 BFGS: 352 17:16:34 -403.213198 0.003085 BFGS: 353 17:16:34 -403.213201 0.002582 BFGS: 354 17:16:35 -403.213203 0.001656 BFGS: 355 17:16:35 -403.213204 0.000957 BFGS: 356 17:16:35 -403.213204 0.000561 BFGS: 357 17:16:35 -403.213205 0.000555 BFGS: 358 17:16:36 -403.213205 0.000555 BFGS: 359 17:16:36 -403.213205 0.000552 BFGS: 360 17:16:36 -403.213205 0.000551 BFGS: 361 17:16:37 -403.213205 0.000550 BFGS: 362 17:16:37 -403.213205 0.000552 BFGS: 363 17:16:37 -403.213205 0.000750 BFGS: 364 17:16:38 -403.213205 0.000959 BFGS: 365 17:16:38 -403.213206 0.001120 BFGS: 366 17:16:38 -403.213206 0.001673 BFGS: 367 17:16:38 -403.213208 0.002206 BFGS: 368 17:16:39 -403.213210 0.003328 BFGS: 369 17:16:39 -403.213214 0.004361 BFGS: 370 17:16:39 -403.213219 0.004707 BFGS: 371 17:16:39 -403.213224 0.003663 BFGS: 372 17:16:40 -403.213227 0.002209 BFGS: 373 17:16:40 -403.213229 0.001363 BFGS: 374 17:16:40 -403.213229 0.000755 BFGS: 375 17:16:41 -403.213230 0.000442 BFGS: 376 17:16:41 -403.213230 0.000204 BFGS: 377 17:16:41 -403.213230 0.000153 BFGS: 378 17:16:42 -403.213230 0.000159 BFGS: 379 17:16:42 -403.213230 0.000128 BFGS: 380 17:16:42 -403.213230 0.000075 BFGS: 381 17:16:42 -403.213230 0.000056 BFGS: 382 17:16:42 -403.213230 0.000033 BFGS: 383 17:16:43 -403.213230 0.000025 BFGS: 384 17:16:43 -403.213230 0.000014 BFGS: 385 17:16:43 -403.213230 0.000006 BFGS: 386 17:16:43 -403.213230 0.000004 BFGS: 387 17:16:44 -403.213230 0.000003 BFGS: 388 17:16:44 -403.213230 0.000001 BFGS: 389 17:16:44 -403.213230 0.000001 BFGS: 390 17:16:45 -403.213230 0.000000 BFGS: 391 17:16:45 -403.213230 0.000000 BFGS: 392 17:16:45 -403.213230 0.000000 BFGS: 393 17:16:46 -403.213230 0.000000 BFGS: 394 17:16:46 -403.213230 0.000000 BFGS: 395 17:16:46 -403.213230 0.000000 BFGS: 396 17:16:46 -403.213230 0.000000 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 17:17:34 -430.923967 2.266046 BFGS: 1 17:17:35 -431.340323 1.047128 BFGS: 2 17:17:35 -431.496343 0.598877 BFGS: 3 17:17:35 -431.586860 0.483539 BFGS: 4 17:17:36 -431.649559 0.529660 BFGS: 5 17:17:36 -431.702297 0.501364 BFGS: 6 17:17:36 -431.776107 0.427180 BFGS: 7 17:17:37 -431.851070 0.542991 BFGS: 8 17:17:37 -431.923526 0.506806 BFGS: 9 17:17:37 -431.993793 0.448479 BFGS: 10 17:17:38 -432.061089 0.489117 BFGS: 11 17:17:38 -432.125148 0.511474 BFGS: 12 17:17:38 -432.186042 0.540364 BFGS: 13 17:17:38 -432.244009 0.566325 BFGS: 14 17:17:39 -432.299459 0.588548 BFGS: 15 17:17:39 -432.352977 0.607042 BFGS: 16 17:17:39 -432.404844 0.619965 BFGS: 17 17:17:40 -432.455672 0.629558 BFGS: 18 17:17:40 -432.505529 0.636317 BFGS: 19 17:17:40 -432.554550 0.640543 BFGS: 20 17:17:41 -432.602756 0.642113 BFGS: 21 17:17:41 -432.650324 0.641454 BFGS: 22 17:17:41 -432.697293 0.638796 BFGS: 23 17:17:42 -432.743650 0.634041 BFGS: 24 17:17:42 -432.789446 0.627608 BFGS: 25 17:17:43 -432.834629 0.619712 BFGS: 26 17:17:43 -432.879142 0.610637 BFGS: 27 17:17:43 -432.922918 0.600143 BFGS: 28 17:17:44 -432.965875 0.585057 BFGS: 29 17:17:44 -433.008346 0.568802 BFGS: 30 17:17:44 -433.050064 0.551507 BFGS: 31 17:17:45 -433.090913 0.533260 BFGS: 32 17:17:45 -433.130842 0.518785 BFGS: 33 17:17:45 -433.169769 0.507956 BFGS: 34 17:17:46 -433.207655 0.495424 BFGS: 35 17:17:46 -433.244476 0.481405 BFGS: 36 17:17:46 -433.280236 0.465985 BFGS: 37 17:17:46 -433.315040 0.449168 BFGS: 38 17:17:47 -433.348763 0.430908 BFGS: 39 17:17:47 -433.381357 0.411339 BFGS: 40 17:17:47 -433.412801 0.390817 BFGS: 41 17:17:48 -433.443135 0.369537 BFGS: 42 17:17:48 -433.472387 0.347745 BFGS: 43 17:17:48 -433.500553 0.324958 BFGS: 44 17:17:49 -433.527599 0.301445 BFGS: 45 17:17:49 -433.553584 0.277408 BFGS: 46 17:17:49 -433.578484 0.252894 BFGS: 47 17:17:50 -433.602318 0.229137 BFGS: 48 17:17:50 -433.625103 0.221145 BFGS: 49 17:17:50 -433.646923 0.211456 BFGS: 50 17:17:50 -433.667852 0.199895 BFGS: 51 17:17:51 -433.687839 0.188631 BFGS: 52 17:17:51 -433.706925 0.203202 BFGS: 53 17:17:52 -433.725089 0.217184 BFGS: 54 17:17:52 -433.742387 0.230461 BFGS: 55 17:17:52 -433.758942 0.242735 BFGS: 56 17:17:52 -433.775029 0.253395 BFGS: 57 17:17:53 -433.791228 0.261262 BFGS: 58 17:17:53 -433.807435 0.261341 BFGS: 59 17:17:53 -433.819871 0.248761 BFGS: 60 17:17:54 -433.835598 0.221271 BFGS: 61 17:17:54 -433.845464 0.196391 BFGS: 62 17:17:55 -433.853254 0.169551 BFGS: 63 17:17:55 -433.859651 0.143476 BFGS: 64 17:17:55 -433.867014 0.126841 BFGS: 65 17:17:55 -433.880685 0.119566 BFGS: 66 17:17:56 -433.888932 0.109005 BFGS: 67 17:17:56 -433.895485 0.097546 BFGS: 68 17:17:56 -433.900491 0.085948 BFGS: 69 17:17:57 -433.903985 0.085871 BFGS: 70 17:17:57 -433.905850 0.088714 BFGS: 71 17:17:57 -433.909283 0.090690 BFGS: 72 17:17:58 -433.912518 0.087392 BFGS: 73 17:17:58 -433.915897 0.100193 BFGS: 74 17:17:58 -433.919410 0.110241 BFGS: 75 17:17:59 -433.924304 0.099357 BFGS: 76 17:17:59 -433.930805 0.094296 BFGS: 77 17:18:00 -433.936299 0.095034 BFGS: 78 17:18:00 -433.941117 0.100084 BFGS: 79 17:18:00 -433.945635 0.096619 BFGS: 80 17:18:01 -433.950081 0.101616 BFGS: 81 17:18:01 -433.954346 0.100182 BFGS: 82 17:18:01 -433.957879 0.095363 BFGS: 83 17:18:02 -433.960789 0.087509 BFGS: 84 17:18:02 -433.962860 0.075202 BFGS: 85 17:18:02 -433.965218 0.057558 BFGS: 86 17:18:03 -433.968021 0.060179 BFGS: 87 17:18:03 -433.971037 0.077059 BFGS: 88 17:18:03 -433.973672 0.084434 BFGS: 89 17:18:04 -433.976346 0.080599 BFGS: 90 17:18:04 -433.978920 0.079713 BFGS: 91 17:18:04 -433.981347 0.067027 BFGS: 92 17:18:05 -433.983149 0.065221 BFGS: 93 17:18:05 -433.984579 0.070609 BFGS: 94 17:18:06 -433.985956 0.056319 BFGS: 95 17:18:06 -433.987509 0.056087 BFGS: 96 17:18:07 -433.989198 0.075792 BFGS: 97 17:18:07 -433.991038 0.090291 BFGS: 98 17:18:07 -433.993029 0.084884 BFGS: 99 17:18:08 -433.994919 0.061023 BFGS: 100 17:18:08 -433.996371 0.057535 BFGS: 101 17:18:08 -433.997423 0.059226 BFGS: 102 17:18:09 -433.998375 0.061212 BFGS: 103 17:18:09 -433.999387 0.062621 BFGS: 104 17:18:09 -434.000314 0.062452 BFGS: 105 17:18:10 -434.001074 0.060463 BFGS: 106 17:18:10 -434.001825 0.057079 BFGS: 107 17:18:10 -434.002797 0.052177 BFGS: 108 17:18:11 -434.004050 0.046144 BFGS: 109 17:18:11 -434.005369 0.049394 BFGS: 110 17:18:11 -434.006521 0.044802 BFGS: 111 17:18:12 -434.007548 0.038821 BFGS: 112 17:18:12 -434.008607 0.040507 BFGS: 113 17:18:12 -434.009758 0.043701 BFGS: 114 17:18:12 -434.010943 0.056918 BFGS: 115 17:18:13 -434.012221 0.056785 BFGS: 116 17:18:13 -434.013716 0.050197 BFGS: 117 17:18:13 -434.015346 0.053687 BFGS: 118 17:18:14 -434.016824 0.052070 BFGS: 119 17:18:14 -434.017883 0.056565 BFGS: 120 17:18:15 -434.018560 0.048497 BFGS: 121 17:18:15 -434.019068 0.035386 BFGS: 122 17:18:15 -434.019536 0.030894 BFGS: 123 17:18:15 -434.020008 0.033867 BFGS: 124 17:18:16 -434.020463 0.029741 BFGS: 125 17:18:16 -434.020841 0.024385 BFGS: 126 17:18:16 -434.021090 0.022729 BFGS: 127 17:18:17 -434.021248 0.021987 BFGS: 128 17:18:17 -434.021378 0.022023 BFGS: 129 17:18:17 -434.021531 0.021666 BFGS: 130 17:18:18 -434.021724 0.020864 BFGS: 131 17:18:18 -434.021953 0.020310 BFGS: 132 17:18:18 -434.022201 0.024759 BFGS: 133 17:18:19 -434.022457 0.027195 BFGS: 134 17:18:19 -434.022725 0.031126 BFGS: 135 17:18:19 -434.022987 0.027619 BFGS: 136 17:18:20 -434.023202 0.018563 BFGS: 137 17:18:20 -434.023346 0.015461 BFGS: 138 17:18:20 -434.023438 0.016914 BFGS: 139 17:18:21 -434.023506 0.015917 BFGS: 140 17:18:21 -434.023570 0.011428 BFGS: 141 17:18:22 -434.023633 0.013712 BFGS: 142 17:18:22 -434.023700 0.019185 BFGS: 143 17:18:22 -434.023771 0.021049 BFGS: 144 17:18:22 -434.023845 0.017867 BFGS: 145 17:18:23 -434.023924 0.013744 BFGS: 146 17:18:23 -434.024007 0.019447 BFGS: 147 17:18:24 -434.024098 0.020986 BFGS: 148 17:18:24 -434.024183 0.016735 BFGS: 149 17:18:24 -434.024244 0.008361 BFGS: 150 17:18:25 -434.024274 0.005997 BFGS: 151 17:18:25 -434.024289 0.004951 BFGS: 152 17:18:26 -434.024301 0.006018 BFGS: 153 17:18:26 -434.024314 0.005198 BFGS: 154 17:18:26 -434.024325 0.004916 BFGS: 155 17:18:27 -434.024333 0.004826 BFGS: 156 17:18:27 -434.024341 0.003961 BFGS: 157 17:18:28 -434.024347 0.003235 BFGS: 158 17:18:28 -434.024351 0.003455 BFGS: 159 17:18:28 -434.024355 0.003067 BFGS: 160 17:18:29 -434.024359 0.003081 BFGS: 161 17:18:29 -434.024363 0.003874 BFGS: 162 17:18:29 -434.024368 0.004708 BFGS: 163 17:18:30 -434.024372 0.004462 BFGS: 164 17:18:30 -434.024376 0.003524 BFGS: 165 17:18:31 -434.024381 0.003669 BFGS: 166 17:18:31 -434.024386 0.003726 BFGS: 167 17:18:31 -434.024390 0.003298 BFGS: 168 17:18:32 -434.024393 0.003111 BFGS: 169 17:18:32 -434.024395 0.002233 BFGS: 170 17:18:32 -434.024397 0.002145 BFGS: 171 17:18:33 -434.024398 0.002009 BFGS: 172 17:18:33 -434.024399 0.001859 BFGS: 173 17:18:34 -434.024400 0.001709 BFGS: 174 17:18:34 -434.024401 0.001547 BFGS: 175 17:18:34 -434.024403 0.001970 BFGS: 176 17:18:35 -434.024405 0.002018 BFGS: 177 17:18:35 -434.024407 0.002262 BFGS: 178 17:18:36 -434.024409 0.002739 BFGS: 179 17:18:36 -434.024411 0.002831 BFGS: 180 17:18:36 -434.024412 0.002235 BFGS: 181 17:18:37 -434.024413 0.001575 BFGS: 182 17:18:37 -434.024414 0.001532 BFGS: 183 17:18:37 -434.024415 0.001608 BFGS: 184 17:18:38 -434.024416 0.001488 BFGS: 185 17:18:38 -434.024417 0.001341 BFGS: 186 17:18:39 -434.024418 0.001376 BFGS: 187 17:18:39 -434.024418 0.001140 BFGS: 188 17:18:40 -434.024419 0.000823 BFGS: 189 17:18:40 -434.024419 0.000880 BFGS: 190 17:18:40 -434.024419 0.000932 BFGS: 191 17:18:41 -434.024420 0.000756 BFGS: 192 17:18:41 -434.024420 0.000808 BFGS: 193 17:18:42 -434.024420 0.000896 BFGS: 194 17:18:42 -434.024420 0.000808 BFGS: 195 17:18:42 -434.024421 0.000545 BFGS: 196 17:18:43 -434.024421 0.000365 BFGS: 197 17:18:43 -434.024421 0.000397 BFGS: 198 17:18:43 -434.024421 0.000404 BFGS: 199 17:18:44 -434.024421 0.000410 BFGS: 200 17:18:44 -434.024421 0.000370 BFGS: 201 17:18:44 -434.024421 0.000445 BFGS: 202 17:18:45 -434.024421 0.000426 BFGS: 203 17:18:45 -434.024421 0.000340 BFGS: 204 17:18:45 -434.024421 0.000296 BFGS: 205 17:18:46 -434.024421 0.000293 BFGS: 206 17:18:46 -434.024421 0.000301 BFGS: 207 17:18:47 -434.024421 0.000389 BFGS: 208 17:18:47 -434.024421 0.000522 BFGS: 209 17:18:47 -434.024422 0.000675 BFGS: 210 17:18:48 -434.024422 0.000622 BFGS: 211 17:18:48 -434.024422 0.000385 BFGS: 212 17:18:49 -434.024422 0.000299 BFGS: 213 17:18:49 -434.024422 0.000231 BFGS: 214 17:18:49 -434.024422 0.000219 BFGS: 215 17:18:50 -434.024422 0.000253 BFGS: 216 17:18:50 -434.024422 0.000303 BFGS: 217 17:18:50 -434.024422 0.000320 BFGS: 218 17:18:51 -434.024422 0.000227 BFGS: 219 17:18:51 -434.024422 0.000146 BFGS: 220 17:18:51 -434.024422 0.000092 BFGS: 221 17:18:52 -434.024422 0.000094 BFGS: 222 17:18:52 -434.024422 0.000117 BFGS: 223 17:18:52 -434.024422 0.000144 BFGS: 224 17:18:53 -434.024422 0.000210 BFGS: 225 17:18:53 -434.024422 0.000264 BFGS: 226 17:18:53 -434.024422 0.000253 BFGS: 227 17:18:54 -434.024422 0.000168 BFGS: 228 17:18:54 -434.024422 0.000089 BFGS: 229 17:18:55 -434.024422 0.000041 BFGS: 230 17:18:55 -434.024422 0.000024 BFGS: 231 17:18:55 -434.024422 0.000022 BFGS: 232 17:18:56 -434.024422 0.000029 BFGS: 233 17:18:56 -434.024422 0.000037 BFGS: 234 17:18:56 -434.024422 0.000043 BFGS: 235 17:18:57 -434.024422 0.000047 BFGS: 236 17:18:57 -434.024422 0.000050 BFGS: 237 17:18:57 -434.024422 0.000048 BFGS: 238 17:18:58 -434.024422 0.000035 BFGS: 239 17:18:58 -434.024422 0.000024 BFGS: 240 17:18:58 -434.024422 0.000010 BFGS: 241 17:18:59 -434.024422 0.000003 BFGS: 242 17:18:59 -434.024422 0.000002 BFGS: 243 17:18:59 -434.024422 0.000001 BFGS: 244 17:18:59 -434.024422 0.000000 BFGS: 245 17:19:00 -434.024422 0.000000 BFGS: 246 17:19:00 -434.024422 0.000000 BFGS: 247 17:19:00 -434.024422 0.000000 BFGS: 248 17:19:01 -434.024422 0.000000 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. Skipping parameter set 2 because of error while adding or validating property: [Errno 12] Cannot allocate memory No parameter sets in this group successfully added a property instance. Skipping this group.