element(s): ['Ge'] AFLOW prototype label: A_oC16_64_df Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.255', '0.63110751', '0.61425176', '0.78394007', '0.17901152', '0.65407394'] Parameter values for parameter set 1: ['10.0544', '0.52532225', '0.57835376', '0.22161517', '0.98590077', '0.72156659'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.78394007 0. 0. ] [0. 0.17901152 0.65407394]] spacegroup = 64 cell = [[9.255, 0, 0], [0, 5.8409, 0], [0, 0, 5.6849]] ========================================= Step Time Energy fmax BFGS: 0 19:39:57 -64.406577 0.3747 BFGS: 1 19:39:57 -64.426796 0.3724 BFGS: 2 19:39:57 -64.675384 0.5187 BFGS: 3 19:39:57 -65.022150 0.6179 BFGS: 4 19:39:57 -65.427854 0.6391 BFGS: 5 19:39:57 -65.879243 0.7146 BFGS: 6 19:39:57 -66.362757 0.8481 BFGS: 7 19:39:57 -66.832675 0.9340 BFGS: 8 19:39:57 -67.244944 0.9550 BFGS: 9 19:39:57 -67.562333 1.0725 BFGS: 10 19:39:57 -67.769989 1.1579 BFGS: 11 19:39:57 -67.947883 1.2169 BFGS: 12 19:39:57 -68.137757 1.2935 BFGS: 13 19:39:57 -68.327544 1.3822 BFGS: 14 19:39:57 -68.506635 1.4694 BFGS: 15 19:39:57 -68.679598 1.5512 BFGS: 16 19:39:57 -68.855566 1.6280 BFGS: 17 19:39:57 -69.037764 1.6995 BFGS: 18 19:39:57 -69.228043 1.7660 BFGS: 19 19:39:57 -69.427092 1.8286 BFGS: 20 19:39:57 -69.634632 1.8878 BFGS: 21 19:39:57 -69.849637 1.9445 BFGS: 22 19:39:57 -70.070589 1.9992 BFGS: 23 19:39:57 -70.295709 2.0524 BFGS: 24 19:39:57 -70.521825 2.1018 BFGS: 25 19:39:57 -70.747299 2.1532 BFGS: 26 19:39:57 -70.967179 2.2109 BFGS: 27 19:39:57 -71.178894 2.2766 BFGS: 28 19:39:57 -71.385217 2.4081 BFGS: 29 19:39:57 -71.587662 2.6249 BFGS: 30 19:39:57 -71.791601 2.8752 BFGS: 31 19:39:57 -72.000144 3.1463 BFGS: 32 19:39:57 -72.234481 3.4853 BFGS: 33 19:39:57 -72.570374 3.9442 BFGS: 34 19:39:57 -73.022297 4.5203 BFGS: 35 19:39:57 -73.540660 5.1511 BFGS: 36 19:39:57 -74.132152 5.8481 BFGS: 37 19:39:57 -74.804155 6.6259 BFGS: 38 19:39:57 -75.566160 7.4963 BFGS: 39 19:39:57 -76.428380 8.4699 BFGS: 40 19:39:57 -77.401867 9.5583 BFGS: 41 19:39:57 -78.499072 10.7732 BFGS: 42 19:39:57 -79.733977 12.1262 BFGS: 43 19:39:57 -81.122032 13.6291 BFGS: 44 19:39:57 -82.680158 15.2940 BFGS: 45 19:39:57 -84.426793 17.1334 BFGS: 46 19:39:57 -86.381801 19.1596 BFGS: 47 19:39:57 -88.566405 21.3847 BFGS: 48 19:39:57 -91.002993 23.8205 BFGS: 49 19:39:57 -93.714960 26.4780 BFGS: 50 19:39:57 -96.726371 29.3671 BFGS: 51 19:39:57 -100.061675 32.4958 BFGS: 52 19:39:57 -103.745053 35.8697 BFGS: 53 19:39:57 -107.799865 39.4909 BFGS: 54 19:39:57 -112.247294 43.3567 BFGS: 55 19:39:57 -117.105277 47.4576 BFGS: 56 19:39:58 -122.385562 51.7747 BFGS: 57 19:39:58 -128.092090 56.3009 BFGS: 58 19:39:58 -134.201008 60.9424 BFGS: 59 19:39:58 -140.709087 65.6747 BFGS: 60 19:39:58 -147.502796 70.2959 BFGS: 61 19:39:58 -154.510828 74.7222 BFGS: 62 19:39:58 -161.440980 78.5238 BFGS: 63 19:39:58 -167.833648 81.2065 BFGS: 64 19:39:58 -172.716112 82.0306 BFGS: 65 19:39:58 -177.895556 82.5341 BFGS: 66 19:39:58 -183.600502 83.0729 BFGS: 67 19:39:58 -189.507217 83.8118 BFGS: 68 19:39:58 -195.106161 85.6080 BFGS: 69 19:39:58 -199.923852 87.2425 BFGS: 70 19:39:58 -204.133922 89.5409 BFGS: 71 19:39:58 -207.543112 91.5138 BFGS: 72 19:39:58 -209.997251 93.0259 BFGS: 73 19:39:58 -214.319272 95.4955 BFGS: 74 19:39:58 -219.226707 98.3647 BFGS: 75 19:39:58 -225.129491 101.9972 BFGS: 76 19:39:58 -229.767906 105.1780 BFGS: 77 19:39:58 -234.188398 108.6401 BFGS: 78 19:39:58 -238.673417 113.0418 BFGS: 79 19:39:58 -243.638008 118.2985 BFGS: 80 19:39:58 -249.692300 125.1149 BFGS: 81 19:39:58 -255.788030 132.3915 BFGS: 82 19:39:58 -260.927569 138.8630 BFGS: 83 19:39:58 -265.342462 144.6903 BFGS: 84 19:39:58 -269.250261 150.0760 BFGS: 85 19:39:58 -272.828506 155.3643 BFGS: 86 19:39:58 -276.228892 162.0383 BFGS: 87 19:39:58 -279.619272 169.0381 BFGS: 88 19:39:58 -282.963103 176.3120 BFGS: 89 19:39:58 -286.233375 183.7548 BFGS: 90 19:39:58 -289.499974 191.3446 BFGS: 91 19:39:58 -293.114045 199.3069 BFGS: 92 19:39:58 -296.707117 208.5399 BFGS: 93 19:39:58 -300.540103 217.9305 BFGS: 94 19:39:58 -304.550656 227.2562 BFGS: 95 19:39:58 -308.517086 236.0701 BFGS: 96 19:39:58 -312.251831 244.3770 BFGS: 97 19:39:58 -315.810385 252.4321 BFGS: 98 19:39:58 -319.255092 260.4002 BFGS: 99 19:39:58 -322.628821 268.3730 BFGS: 100 19:39:58 -325.979146 277.2357 BFGS: 101 19:39:58 -329.043689 285.7835 BFGS: 102 19:39:58 -332.142996 294.1739 BFGS: 103 19:39:58 -335.424263 302.7336 BFGS: 104 19:39:58 -338.912353 311.5260 BFGS: 105 19:39:58 -342.617059 320.5698 BFGS: 106 19:39:58 -346.546995 329.8693 BFGS: 107 19:39:58 -350.712013 339.4210 BFGS: 108 19:39:58 -355.124024 349.2169 BFGS: 109 19:39:59 -359.797346 359.2462 BFGS: 110 19:39:59 -364.748764 369.4964 BFGS: 111 19:39:59 -370.002048 380.0646 BFGS: 112 19:39:59 -375.632772 391.0941 BFGS: 113 19:39:59 -381.640266 402.4921 BFGS: 114 19:39:59 -388.109540 414.2653 BFGS: 115 19:39:59 -395.035319 426.3425 BFGS: 116 19:39:59 -402.438028 438.7094 BFGS: 117 19:39:59 -410.364903 451.9843 BFGS: 118 19:39:59 -418.513794 465.4078 BFGS: 119 19:39:59 -428.166381 480.3485 BFGS: 120 19:39:59 -438.527607 495.9278 BFGS: 121 19:39:59 -450.781809 514.2611 BFGS: 122 19:39:59 -463.732913 532.6856 BFGS: 123 19:39:59 -482.374026 557.6948 BFGS: 124 19:39:59 -497.430956 577.7508 BFGS: 125 19:39:59 -521.273477 612.6517 BFGS: 126 19:39:59 -541.728807 644.4589 BFGS: 127 19:39:59 -579.437305 695.6804 BFGS: 128 19:39:59 -604.882179 731.9645 BFGS: 129 19:39:59 -652.770272 790.6894 BFGS: 130 19:39:59 -685.107720 832.8433 BFGS: 131 19:39:59 -749.785303 903.9849 BFGS: 132 19:39:59 -785.296046 944.4897 BFGS: 133 19:39:59 -838.856197 993.2562 BFGS: 134 19:39:59 -864.046004 1017.9586 BFGS: 135 19:39:59 -905.165828 1050.3968 BFGS: 136 19:39:59 -951.899507 1095.8298 BFGS: 137 19:39:59 -1001.941728 1156.2417 BFGS: 138 19:39:59 -1054.139751 1218.3935 BFGS: 139 19:39:59 -1108.498468 1283.2285 BFGS: 140 19:39:59 -1167.475820 1352.5263 BFGS: 141 19:39:59 -1231.584805 1426.7080 BFGS: 142 19:39:59 -1303.694601 1509.3440 BFGS: 143 19:39:59 -1391.694652 1607.2777 BFGS: 144 19:39:59 -1487.405771 1711.5932 BFGS: 145 19:39:59 -1596.942483 1828.0520 BFGS: 146 19:39:59 -1718.205841 1954.1943 BFGS: 147 19:39:59 -1858.050807 2095.7820 BFGS: 148 19:40:00 -2018.049389 2253.8270 BFGS: 149 19:40:00 -2209.836545 2439.0575 BFGS: 150 19:40:00 -2429.031952 2645.4390 BFGS: 151 19:40:00 -2658.675592 2859.0761 BFGS: 152 19:40:00 -2880.989717 3054.8086 BFGS: 153 19:40:00 -3086.912124 3237.3369 BFGS: 154 19:40:00 -3260.923505 3385.1777 BFGS: 155 19:40:00 -3362.085712 3472.8897 BFGS: 156 19:40:00 -3481.372217 3575.8293 BFGS: 157 19:40:00 -3608.313692 3687.2230 BFGS: 158 19:40:00 -3735.776302 3800.5110 BFGS: 159 19:40:00 -3848.957483 3902.8436 BFGS: 160 19:40:00 -3956.873960 4002.8409 BFGS: 161 19:40:00 -4069.189636 4106.4942 BFGS: 162 19:40:00 -4173.116007 4205.9623 BFGS: 163 19:40:00 -4291.742073 4325.9713 BFGS: 164 19:40:00 -4478.819179 4505.0143 BFGS: 165 19:40:00 -4617.623025 4645.7232 BFGS: 166 19:40:00 -4782.855607 4787.3674 BFGS: 167 19:40:00 -4976.693538 4950.5046 BFGS: 168 19:40:00 -5156.689374 5114.4423 BFGS: 169 19:40:00 -5332.827931 5271.2746 BFGS: 170 19:40:00 -5524.614341 5417.0247 BFGS: 171 19:40:00 -5701.923258 5529.6167 BFGS: 172 19:40:00 -5795.496265 5576.3913 BFGS: 173 19:40:00 -5979.051509 5684.3899 BFGS: 174 19:40:00 -6136.201668 5760.6700 BFGS: 175 19:40:00 -6269.280597 5817.1902 BFGS: 176 19:40:00 -6383.466019 5859.7748 BFGS: 177 19:40:00 -6477.872215 5890.9510 BFGS: 178 19:40:00 -6573.418207 5930.0804 BFGS: 179 19:40:00 -6671.022701 5968.6988 BFGS: 180 19:40:01 -6771.289316 6006.8552 BFGS: 181 19:40:01 -6874.956562 6045.2858 BFGS: 182 19:40:01 -6982.866871 6084.7390 BFGS: 183 19:40:01 -7095.953949 6126.1676 BFGS: 184 19:40:01 -7215.234526 6170.6559 BFGS: 185 19:40:01 -7342.202798 6224.1590 BFGS: 186 19:40:01 -7478.542932 6286.9442 BFGS: 187 19:40:01 -7625.383994 6385.7565 BFGS: 188 19:40:01 -7783.822260 6595.3695 BFGS: 189 19:40:01 -7954.937017 6814.7785 BFGS: 190 19:40:01 -8139.844837 7051.0625 BFGS: 191 19:40:01 -8341.001714 7315.8213 BFGS: 192 19:40:01 -8559.610996 7591.3413 BFGS: 193 19:40:01 -8796.873117 7878.3990 BFGS: 194 19:40:01 -9054.022244 8177.5874 BFGS: 195 19:40:01 -9332.363341 8489.4685 BFGS: 196 19:40:01 -9633.267422 8814.5925 BFGS: 197 19:40:01 -9958.706358 9163.8812 BFGS: 198 19:40:01 -10308.066264 9527.6321 BFGS: 199 19:40:01 -10682.441772 9906.5836 BFGS: 200 19:40:01 -11082.596697 10301.1835 BFGS: 201 19:40:01 -11508.558439 10711.3163 BFGS: 202 19:40:01 -11959.159630 11152.0833 BFGS: 203 19:40:01 -12423.887168 11603.4497 BFGS: 204 19:40:01 -12875.550996 12047.5676 BFGS: 205 19:40:01 -13234.984306 12440.1243 BFGS: 206 19:40:01 -13611.879016 12839.2524 BFGS: 207 19:40:01 -13966.748195 13220.2257 BFGS: 208 19:40:01 -14301.882920 13592.3816 BFGS: 209 19:40:01 -14623.468522 13950.2035 BFGS: 210 19:40:01 -14938.089406 14296.3945 BFGS: 211 19:40:01 -15247.182545 14630.7208 BFGS: 212 19:40:02 -15550.824893 14951.9554 BFGS: 213 19:40:02 -15849.986682 15258.5648 BFGS: 214 19:40:02 -16144.314283 15548.2417 BFGS: 215 19:40:02 -16434.060685 15818.5784 BFGS: 216 19:40:02 -16719.745596 16068.2489 BFGS: 217 19:40:02 -17001.220887 16291.7154 BFGS: 218 19:40:02 -17279.197557 16484.6861 BFGS: 219 19:40:02 -17554.027427 16642.4190 BFGS: 220 19:40:02 -17826.194197 16761.9922 BFGS: 221 19:40:02 -18110.531511 16846.5478 BFGS: 222 19:40:02 -18438.328892 16910.6411 BFGS: 223 19:40:02 -18848.008698 16971.7590 BFGS: 224 19:40:02 -19381.893056 17187.4221 BFGS: 225 19:40:02 -20082.924186 17802.5534 BFGS: 226 19:40:02 -20993.561025 18538.4346 BFGS: 227 19:40:02 -22155.551880 19421.9672 BFGS: 228 19:40:02 -23607.580347 20479.6964 BFGS: 229 19:40:02 -25383.343823 21740.7915 BFGS: 230 19:40:02 -27504.344647 23221.4924 BFGS: 231 19:40:02 -29980.739491 24924.4139 BFGS: 232 19:40:02 -32631.998951 26687.4857 BFGS: 233 19:40:02 -33960.649044 27509.7668 BFGS: 234 19:40:02 -36853.681966 29451.0694 BFGS: 235 19:40:02 -39847.202998 31546.4019 BFGS: 236 19:40:02 -42866.282764 33750.1941 BFGS: 237 19:40:02 -45863.337447 35998.1309 BFGS: 238 19:40:02 -48805.755649 38262.9399 BFGS: 239 19:40:02 -51675.313667 40531.4504 BFGS: 240 19:40:02 -54464.762224 42796.1515 BFGS: 241 19:40:02 -57175.247794 45070.0642 BFGS: 242 19:40:02 -59816.805110 47360.8830 BFGS: 243 19:40:02 -62402.248789 49648.1858 BFGS: 244 19:40:02 -65002.262911 51980.0725 BFGS: 245 19:40:02 -67604.203508 54386.8360 BFGS: 246 19:40:03 -70224.074565 56835.4133 BFGS: 247 19:40:03 -72859.031575 59309.0685 BFGS: 248 19:40:03 -75504.189932 61797.5950 BFGS: 249 19:40:03 -78155.280702 64291.8938 BFGS: 250 19:40:03 -80814.729737 66795.4236 BFGS: 251 19:40:03 -83494.514107 69330.4444 BFGS: 252 19:40:03 -86200.146994 71872.3739 BFGS: 253 19:40:03 -88923.588654 74412.4697 BFGS: 254 19:40:03 -91656.573372 76965.3587 BFGS: 255 19:40:03 -94393.548066 79504.3126 BFGS: 256 19:40:03 -97126.854064 82020.8664 BFGS: 257 19:40:03 -99850.271524 84513.2680 BFGS: 258 19:40:03 -102565.597743 87141.1013 BFGS: 259 19:40:03 -105286.228186 89739.6230 BFGS: 260 19:40:03 -108014.137463 92413.8273 BFGS: 261 19:40:03 -110826.970386 96328.7208 BFGS: 262 19:40:03 -113775.369474 100545.7154 BFGS: 263 19:40:03 -116886.413454 104795.5039 BFGS: 264 19:40:03 -120157.290444 109095.6551 BFGS: 265 19:40:03 -123585.624957 113422.9630 BFGS: 266 19:40:03 -127150.495886 117766.5083 BFGS: 267 19:40:03 -130831.665391 122117.6727 BFGS: 268 19:40:03 -134611.933146 126633.8946 BFGS: 269 19:40:03 -138521.786396 131428.3490 BFGS: 270 19:40:03 -142598.762093 136379.5990 BFGS: 271 19:40:03 -146830.912202 141396.1341 BFGS: 272 19:40:03 -151176.484004 146442.1391 BFGS: 273 19:40:03 -155580.703081 151455.3720 BFGS: 274 19:40:03 -159972.598169 156359.3205 BFGS: 275 19:40:03 -164272.972628 161061.8627 BFGS: 276 19:40:03 -168401.350917 165462.0229 BFGS: 277 19:40:03 -172303.172898 169733.1337 BFGS: 278 19:40:03 -176019.028019 173851.0748 BFGS: 279 19:40:03 -179561.682128 177613.6435 BFGS: 280 19:40:03 -183311.519140 181822.4498 BFGS: 281 19:40:03 -188044.842669 187426.3375 BFGS: 282 19:40:03 -196384.777787 197684.6373 BFGS: 283 19:40:03 -211526.885790 216039.1123 BFGS: 284 19:40:03 -229414.387644 236892.0998 BFGS: 285 19:40:04 -252135.379544 262821.8349 BFGS: 286 19:40:04 -278591.780977 292751.7225 BFGS: 287 19:40:04 -309774.840722 327561.1131 BFGS: 288 19:40:04 -345129.562730 367366.3769 BFGS: 289 19:40:04 -386220.186476 413061.5352 BFGS: 290 19:40:04 -432162.402208 463889.3139 BFGS: 291 19:40:04 -484850.628271 521638.4236 BFGS: 292 19:40:04 -543883.948588 585977.0885 BFGS: 293 19:40:04 -611486.393102 659232.2359 BFGS: 294 19:40:04 -687833.628655 741807.2321 BFGS: 295 19:40:04 -775357.074892 835718.1458 BFGS: 296 19:40:04 -875824.287880 943118.5428 BFGS: 297 19:40:04 -993887.067434 1069207.3406 BFGS: 298 19:40:04 -1135972.340201 1218674.5664 BFGS: 299 19:40:04 -1300807.130945 1390005.3140 BFGS: 300 19:40:04 -1471677.909018 1564295.1372 BFGS: 301 19:40:04 -1647532.392020 1739723.9477 BFGS: 302 19:40:04 -1834038.059599 1922036.7815 BFGS: 303 19:40:04 -2004166.695696 2083739.2646 BFGS: 304 19:40:04 -2153130.245405 2221247.4962 BFGS: 305 19:40:04 -2271304.860374 2325620.1934 BFGS: 306 19:40:04 -2385229.234268 2430391.3345 BFGS: 307 19:40:04 -2469685.497193 2498953.0757 BFGS: 308 19:40:04 -2561111.466872 2577388.4474 BFGS: 309 19:40:04 -2612920.794793 2611240.0787 BFGS: 310 19:40:04 -2689291.280788 2674527.9785 BFGS: 311 19:40:04 -2772548.899950 2745847.6413 BFGS: 312 19:40:04 -2867489.781541 2828213.6712 BFGS: 313 19:40:05 -2975084.587727 2922319.3497 BFGS: 314 19:40:05 -3090723.353027 3024395.3864 BFGS: 315 19:40:05 -3213659.510924 3134428.7497 BFGS: 316 19:40:05 -3343112.723790 3251046.4965 BFGS: 317 19:40:05 -3483418.843382 3378427.4132 BFGS: 318 19:40:05 -3640165.890869 3521116.0658 BFGS: 319 19:40:05 -3810125.387998 3675633.4526 BFGS: 320 19:40:05 -3999717.394647 3849471.1558 BFGS: 321 19:40:05 -4206008.799124 4039035.9432 BFGS: 322 19:40:05 -4424985.551223 4240109.6736 BFGS: 323 19:40:05 -4651708.212107 4449939.3184 BFGS: 324 19:40:05 -4880535.765634 4661425.9286 BFGS: 325 19:40:05 -5111222.205356 4873542.0396 BFGS: 326 19:40:05 -5338425.139260 5086390.7620 BFGS: 327 19:40:05 -5558901.572873 5295243.0955 BFGS: 328 19:40:05 -5874734.782739 5609902.1452 BFGS: 329 19:40:05 -6103072.192544 5829388.6657 BFGS: 330 19:40:05 -6392850.834691 6121338.6798 BFGS: 331 19:40:05 -6698098.331806 6448076.5619 BFGS: 332 19:40:05 -6949764.090503 6742169.0231 BFGS: 333 19:40:05 -7185136.622336 7017999.8219 BFGS: 334 19:40:05 -7403350.889772 7279220.9498 BFGS: 335 19:40:05 -7607884.179746 7525769.2613 BFGS: 336 19:40:06 -7801718.562175 7762838.3677 BFGS: 337 19:40:06 -7989735.193516 7999150.0372 BFGS: 338 19:40:06 -8178092.465653 8233478.8673 BFGS: 339 19:40:06 -8335671.055649 8442759.2879 BFGS: 340 19:40:06 -8484249.198798 8648213.4063 BFGS: 341 19:40:06 -8645251.490641 8866928.3283 BFGS: 342 19:40:06 -8828624.310813 9108008.4714 BFGS: 343 19:40:06 -9039738.947554 9377356.7195 BFGS: 344 19:40:06 -9284104.586701 9694397.6753 BFGS: 345 19:40:06 -9570431.442195 10055439.8511 BFGS: 346 19:40:06 -9907408.408898 10471190.2932 BFGS: 347 19:40:06 -10306771.541993 10971622.1364 BFGS: 348 19:40:06 -10789723.601587 11562777.9050 BFGS: 349 19:40:06 -11350852.441804 12241439.5251 BFGS: 350 19:40:06 -11901974.001139 12926066.8917 BFGS: 351 19:40:06 -12433075.813441 13581211.9333 BFGS: 352 19:40:06 -12963607.665331 14225804.7589 BFGS: 353 19:40:06 -13483689.885485 14852030.5421 BFGS: 354 19:40:06 -14009560.494750 15486523.3646 BFGS: 355 19:40:07 -14529271.648457 16108708.4336 BFGS: 356 19:40:07 -15055534.357858 16732525.7782 BFGS: 357 19:40:07 -15583710.379199 17356801.4867 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-10689506531648403456.000000 57832517591241867264.0000 BFGS: 9957 23:13:07 -10689511822256242688.000000 57832547878096961536.0000 BFGS: 9958 23:13:08 -10689517112867479552.000000 57832578164970741760.0000 BFGS: 9959 23:13:10 -10689522403481194496.000000 57832608451859062784.0000 BFGS: 9960 23:13:11 -10689527694119415808.000000 57832638738887712768.0000 BFGS: 9961 23:13:12 -10689532984770516992.000000 57832669025989787648.0000 BFGS: 9962 23:13:13 -10689538275457882112.000000 57832699313299832832.0000 BFGS: 9963 23:13:14 -10689543566148706304.000000 57832729600628981760.0000 BFGS: 9964 23:13:15 -10689548856820029440.000000 57832759887846785024.0000 BFGS: 9965 23:13:16 -10689554147481792512.000000 57832790175010226176.0000 BFGS: 9966 23:13:17 -10689559438134317056.000000 57832820462120706048.0000 BFGS: 9967 23:13:18 -10689564728768272384.000000 57832850749124239360.0000 BFGS: 9968 23:13:19 -10689570019426412544.000000 57832881036266659840.0000 BFGS: 9969 23:13:20 -10689575310065876992.000000 57832911323301683200.0000 BFGS: 9970 23:13:21 -10689580600695840768.000000 57832941610282500096.0000 BFGS: 9971 23:13:22 -10689585891318790144.000000 57832971897223004160.0000 BFGS: 9972 23:13:23 -10689591181944289280.000000 57833002184178425856.0000 BFGS: 9973 23:13:25 -10689596472572696576.000000 57833032471150157824.0000 BFGS: 9974 23:13:26 -10689601763225501696.000000 57833062758261915648.0000 BFGS: 9975 23:13:27 -10689607053893163008.000000 57833093045458599936.0000 BFGS: 9976 23:13:28 -10689612344553662464.000000 57833123332614291456.0000 BFGS: 9977 23:13:29 -10689617635195557888.000000 57833153619662782464.0000 BFGS: 9978 23:13:30 -10689622925839697920.000000 57833183906724732928.0000 BFGS: 9979 23:13:31 -10689628216487118848.000000 57833214193804894208.0000 BFGS: 9980 23:13:32 -10689633507137058816.000000 57833244480899596288.0000 BFGS: 9981 23:13:33 -10689638797801580544.000000 57833274768078077952.0000 BFGS: 9982 23:13:34 -10689644088435494912.000000 57833305055080636416.0000 BFGS: 9983 23:13:35 -10689649379071383552.000000 57833335342095466496.0000 BFGS: 9984 23:13:36 -10689654669722898432.000000 57833365629198524416.0000 BFGS: 9985 23:13:37 -10689659960410738688.000000 57833395916510019584.0000 BFGS: 9986 23:13:39 -10689665251113029632.000000 57833426203904532480.0000 BFGS: 9987 23:13:40 -10689670541818304512.000000 57833456491315871744.0000 BFGS: 9988 23:13:41 -10689675832548184064.000000 57833486778868031488.0000 BFGS: 9989 23:13:42 -10689681123271262208.000000 57833517066380926976.0000 BFGS: 9990 23:13:43 -10689686413996822528.000000 57833547353908305920.0000 BFGS: 9991 23:13:44 -10689691704702930944.000000 57833577641324617728.0000 BFGS: 9992 23:13:45 -10689696995433902080.000000 57833607928883052544.0000 BFGS: 9993 23:13:46 -10689702286201856000.000000 57833638216652709888.0000 BFGS: 9994 23:13:47 -10689707576962994176.000000 57833668504382939136.0000 BFGS: 9995 23:13:48 -10689712867692359680.000000 57833698791932084224.0000 BFGS: 9996 23:13:49 -10689718158402617344.000000 57833729079371776000.0000 BFGS: 9997 23:13:50 -10689723449115770880.000000 57833759366827778048.0000 BFGS: 9998 23:13:51 -10689728739831986176.000000 57833789654301016064.0000 BFGS: 9999 23:13:52 -10689734030517221376.000000 57833819941596659712.0000 BFGS: 10000 23:13:54 -10689739321214220288.000000 57833850228960673792.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 299706789514976.9 eV/Angstrom Maximum stress component: 1.4306665031863432e+20 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[2.38953487e-01 2.70151536e-17 0.00000000e+00] [7.61046513e-01 5.00000000e-01 5.00000000e-01] [7.38953487e-01 5.00000000e-01 0.00000000e+00] [2.61046513e-01 1.00000000e+00 5.00000000e-01] [7.61046513e-01 1.09381216e-16 3.21918815e-19] [2.38953487e-01 5.00000000e-01 5.00000000e-01] [2.61046513e-01 5.00000000e-01 1.19468008e-18] [7.38953487e-01 1.78736873e-16 5.00000000e-01] [2.78689489e-16 8.32933941e-01 8.97302143e-01] [2.85286262e-16 6.67066059e-01 3.97302143e-01] [2.98739640e-16 3.32933941e-01 6.02697857e-01] [2.79167799e-16 1.67066059e-01 1.02697857e-01] [5.00000000e-01 3.32933941e-01 8.97302143e-01] [5.00000000e-01 1.67066059e-01 3.97302143e-01] [5.00000000e-01 8.32933941e-01 6.02697857e-01] [5.00000000e-01 6.67066059e-01 1.02697857e-01]] cellpar = Cell([[1.9508963016594358, -7.212256591756894e-17, 0.0], [5.981555216768526e-18, 0.5832106122544735, 0.0], [0.0, 0.0, 0.39401794237110127]]) forces = [[ 2.99706790e+14 -1.10798419e-02 -2.79966587e-14] [-2.99706790e+14 1.10798419e-02 -5.03939856e-14] [ 2.99706790e+14 -1.10798419e-02 -2.23973269e-14] [-2.99706790e+14 1.10798419e-02 -4.47946539e-14] [-2.99706790e+14 1.10798419e-02 2.23973269e-14] [ 2.99706790e+14 -1.10798419e-02 2.23973269e-14] [-2.99706790e+14 1.10798419e-02 2.23973269e-14] [ 2.99706790e+14 -1.10798419e-02 2.23973269e-14] [ 2.97692792e-03 2.90254941e+14 4.66335015e+13] [-2.97692792e-03 -2.90254941e+14 4.66335015e+13] [ 2.97692792e-03 2.90254941e+14 -4.66335015e+13] [-2.97692792e-03 -2.90254941e+14 -4.66335015e+13] [ 2.97692792e-03 2.90254941e+14 4.66335015e+13] [-2.97692792e-03 -2.90254941e+14 4.66335015e+13] [ 2.97692792e-03 2.90254941e+14 -4.66335015e+13] [-2.97692792e-03 -2.90254941e+14 -4.66335015e+13]] stress = [ 1.43029169e+20 1.43066650e+20 1.43060473e+20 0.00000000e+00 0.00000000e+00 -1.33581098e+03] energy per atom = -6.681087075758888e+17 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.22161517 0. 0. ] [0. 0.98590077 0.72156659]] spacegroup = 64 cell = [[10.0544, 0, 0], [0, 5.2818, 0], [0, 0, 5.815]] ========================================= Step Time Energy fmax BFGS: 0 23:13:55 -64.900183 0.8897 BFGS: 1 23:13:55 -64.940890 0.9056 BFGS: 2 23:13:55 -65.109544 0.9744 BFGS: 3 23:13:55 -65.294649 1.0528 BFGS: 4 23:13:55 -65.500546 1.1948 BFGS: 5 23:13:55 -65.732182 1.4168 BFGS: 6 23:13:55 -65.994379 1.6622 BFGS: 7 23:13:55 -66.285182 1.9291 BFGS: 8 23:13:55 -66.594297 2.2089 BFGS: 9 23:13:55 -66.924798 2.5056 BFGS: 10 23:13:55 -67.281286 2.8245 BFGS: 11 23:13:55 -67.670037 3.1648 BFGS: 12 23:13:55 -68.099636 3.5408 BFGS: 13 23:13:55 -68.580483 3.9644 BFGS: 14 23:13:55 -69.123982 4.4428 BFGS: 15 23:13:55 -69.742149 4.9823 BFGS: 16 23:13:55 -70.446960 5.5880 BFGS: 17 23:13:55 -71.249875 6.2637 BFGS: 18 23:13:55 -72.161593 7.0118 BFGS: 19 23:13:55 -73.192020 7.8343 BFGS: 20 23:13:55 -74.350375 8.7324 BFGS: 21 23:13:55 -75.645351 9.7071 BFGS: 22 23:13:55 -77.085281 10.7592 BFGS: 23 23:13:55 -78.678276 11.8894 BFGS: 24 23:13:55 -80.432330 13.0983 BFGS: 25 23:13:55 -82.355390 14.3864 BFGS: 26 23:13:55 -84.455407 15.7543 BFGS: 27 23:13:55 -86.742838 17.2047 BFGS: 28 23:13:55 -89.236219 18.7452 BFGS: 29 23:13:55 -91.946472 20.3773 BFGS: 30 23:13:55 -94.885642 22.1030 BFGS: 31 23:13:55 -98.066668 23.9247 BFGS: 32 23:13:55 -101.503318 25.8452 BFGS: 33 23:13:55 -105.210194 27.8676 BFGS: 34 23:13:55 -109.202807 29.9957 BFGS: 35 23:13:55 -113.497685 32.2339 BFGS: 36 23:13:55 -118.112574 34.5952 BFGS: 37 23:13:56 -123.070962 37.1494 BFGS: 38 23:13:56 -128.378215 39.8417 BFGS: 39 23:13:56 -134.074917 42.6935 BFGS: 40 23:13:56 -140.200716 45.7245 BFGS: 41 23:13:56 -146.781295 48.9478 BFGS: 42 23:13:56 -153.850653 52.3811 BFGS: 43 23:13:56 -161.445604 56.0449 BFGS: 44 23:13:56 -169.606886 60.1129 BFGS: 45 23:13:56 -178.380122 64.9111 BFGS: 46 23:13:56 -187.817334 70.1190 BFGS: 47 23:13:56 -198.027381 76.3069 BFGS: 48 23:13:56 -209.244126 83.2138 BFGS: 49 23:13:56 -221.340156 90.7413 BFGS: 50 23:13:56 -234.407020 98.9042 BFGS: 51 23:13:56 -248.426200 107.6888 BFGS: 52 23:13:56 -263.404309 118.0172 BFGS: 53 23:13:56 -278.992514 128.9011 BFGS: 54 23:13:56 -295.787610 141.2096 BFGS: 55 23:13:56 -316.505035 158.3243 BFGS: 56 23:13:56 -338.283468 176.7228 BFGS: 57 23:13:56 -362.866548 197.8923 BFGS: 58 23:13:56 -392.362072 222.6856 BFGS: 59 23:13:56 -419.005736 246.1677 BFGS: 60 23:13:56 -453.102977 275.9463 BFGS: 61 23:13:56 -477.983928 301.5057 BFGS: 62 23:13:56 -503.637339 330.4378 BFGS: 63 23:13:56 -527.991322 358.9693 BFGS: 64 23:13:56 -554.009372 389.9253 BFGS: 65 23:13:56 -582.753033 424.4224 BFGS: 66 23:13:56 -612.160326 461.5096 BFGS: 67 23:13:56 -637.913657 495.0267 BFGS: 68 23:13:56 -658.495526 522.3377 BFGS: 69 23:13:56 -675.168388 544.9131 BFGS: 70 23:13:56 -689.508446 564.5750 BFGS: 71 23:13:56 -702.164465 581.9899 BFGS: 72 23:13:56 -713.605296 597.7048 BFGS: 73 23:13:56 -724.235492 612.2075 BFGS: 74 23:13:56 -734.362703 625.8639 BFGS: 75 23:13:56 -744.244753 638.9785 BFGS: 76 23:13:56 -754.113410 651.8279 BFGS: 77 23:13:56 -764.159306 664.6431 BFGS: 78 23:13:56 -774.489500 677.5587 BFGS: 79 23:13:56 -785.116174 690.5946 BFGS: 80 23:13:56 -796.025694 703.7316 BFGS: 81 23:13:56 -807.237300 717.0062 BFGS: 82 23:13:56 -818.905328 730.6141 BFGS: 83 23:13:56 -831.328069 744.7927 BFGS: 84 23:13:56 -844.458326 759.4551 BFGS: 85 23:13:56 -858.267490 774.5574 BFGS: 86 23:13:56 -872.507561 789.8135 BFGS: 87 23:13:56 -886.987580 804.9966 BFGS: 88 23:13:56 -901.577771 819.9488 BFGS: 89 23:13:56 -916.251514 834.6197 BFGS: 90 23:13:56 -931.003185 849.0915 BFGS: 91 23:13:56 -945.841133 863.3051 BFGS: 92 23:13:56 -961.041639 877.3780 BFGS: 93 23:13:56 -976.302430 891.1299 BFGS: 94 23:13:56 -991.789840 904.5585 BFGS: 95 23:13:56 -1007.299432 917.5521 BFGS: 96 23:13:56 -1022.977489 930.1448 BFGS: 97 23:13:56 -1038.714053 942.3688 BFGS: 98 23:13:56 -1054.685776 954.2396 BFGS: 99 23:13:56 -1070.747379 965.8384 BFGS: 100 23:13:56 -1087.117379 977.1314 BFGS: 101 23:13:56 -1103.672619 991.3951 BFGS: 102 23:13:56 -1121.517792 1005.9818 BFGS: 103 23:13:56 -1139.917396 1021.0949 BFGS: 104 23:13:56 -1159.475948 1036.7592 BFGS: 105 23:13:56 -1180.101767 1053.2380 BFGS: 106 23:13:56 -1202.019054 1070.7133 BFGS: 107 23:13:56 -1225.359340 1089.4151 BFGS: 108 23:13:56 -1250.265707 1109.5874 BFGS: 109 23:13:56 -1276.877584 1131.4914 BFGS: 110 23:13:56 -1305.344476 1155.4082 BFGS: 111 23:13:56 -1335.844547 1181.6435 BFGS: 112 23:13:56 -1368.610807 1210.5367 BFGS: 113 23:13:56 -1403.959803 1246.9496 BFGS: 114 23:13:56 -1442.322891 1292.4873 BFGS: 115 23:13:56 -1484.278837 1342.0708 BFGS: 116 23:13:56 -1530.733081 1396.5020 BFGS: 117 23:13:56 -1583.635500 1457.4416 BFGS: 118 23:13:56 -1643.374087 1525.3225 BFGS: 119 23:13:56 -1713.359495 1602.8585 BFGS: 120 23:13:56 -1792.477131 1689.2877 BFGS: 121 23:13:56 -1889.328541 1790.8674 BFGS: 122 23:13:56 -1995.552503 1901.9663 BFGS: 123 23:13:56 -2153.034936 2055.3010 BFGS: 124 23:13:56 -2296.648925 2199.9612 BFGS: 125 23:13:56 -2469.825188 2357.5923 BFGS: 126 23:13:56 -2681.243803 2557.1331 BFGS: 127 23:13:56 -2950.912251 2813.7992 BFGS: 128 23:13:56 -3280.964224 3155.0020 BFGS: 129 23:13:56 -3636.814842 3509.3275 BFGS: 130 23:13:56 -4066.488344 3946.4515 BFGS: 131 23:13:56 -4526.301193 4404.9697 BFGS: 132 23:13:56 -5090.521563 4973.9814 BFGS: 133 23:13:56 -5641.908360 5508.0394 BFGS: 134 23:13:56 -6191.475652 6033.0582 BFGS: 135 23:13:56 -6618.775245 6414.7021 BFGS: 136 23:13:56 -6787.583642 6540.6546 BFGS: 137 23:13:56 -7020.639209 6738.1665 BFGS: 138 23:13:56 -7219.274277 6917.6220 BFGS: 139 23:13:56 -7412.231663 7096.2025 BFGS: 140 23:13:56 -7604.792899 7287.7973 BFGS: 141 23:13:56 -7797.043057 7491.8360 BFGS: 142 23:13:56 -7991.992696 7700.2920 BFGS: 143 23:13:56 -8193.898736 7917.4662 BFGS: 144 23:13:56 -8407.786617 8147.8003 BFGS: 145 23:13:56 -8635.275368 8391.6329 BFGS: 146 23:13:56 -8877.659978 8649.3391 BFGS: 147 23:13:56 -9138.034727 8926.6692 BFGS: 148 23:13:56 -9416.483888 9230.6838 BFGS: 149 23:13:56 -9709.775672 9552.7845 BFGS: 150 23:13:56 -10018.024624 9907.2049 BFGS: 151 23:13:56 -10343.472200 10303.4014 BFGS: 152 23:13:56 -10687.658673 10748.5124 BFGS: 153 23:13:56 -11054.314976 11225.3032 BFGS: 154 23:13:56 -11439.272502 11735.7480 BFGS: 155 23:13:57 -11844.239649 12282.6945 BFGS: 156 23:13:57 -12276.641039 12866.1190 BFGS: 157 23:13:57 -12748.243631 13502.3844 BFGS: 158 23:13:57 -13270.735039 14209.8008 BFGS: 159 23:13:57 -13860.625056 15015.7850 BFGS: 160 23:13:57 -14481.047080 15872.4880 BFGS: 161 23:13:57 -15093.512608 16740.7358 BFGS: 162 23:13:57 -15731.633193 17710.7865 BFGS: 163 23:13:57 -16456.787093 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-14821330512148252672.000000 78255122312027406336.0000 BFGS: 9995 01:39:39 -14821336057145960448.000000 78255152705191428096.0000 BFGS: 9996 01:39:40 -14821341602146938880.000000 78255183098373570560.0000 BFGS: 9997 01:39:41 -14821347147151708160.000000 78255213491575996416.0000 BFGS: 9998 01:39:42 -14821352692157732864.000000 78255243884783927296.0000 BFGS: 9999 01:39:43 -14821358237167433728.000000 78255274278011895808.0000 BFGS: 10000 01:39:44 -14821363782179067904.000000 78255304671250104320.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 158081188227154.34 eV/Angstrom Maximum stress component: 2.0944331447393314e+20 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[7.64299746e-01 5.24776063e-17 2.26579965e-19] [2.35700254e-01 5.00000000e-01 5.00000000e-01] [2.64299746e-01 5.00000000e-01 0.00000000e+00] [7.35700254e-01 0.00000000e+00 5.00000000e-01] [2.35700254e-01 0.00000000e+00 2.60803959e-20] [7.64299746e-01 5.00000000e-01 5.00000000e-01] [7.35700254e-01 5.00000000e-01 0.00000000e+00] [2.64299746e-01 1.06747838e-16 5.00000000e-01] [0.00000000e+00 5.04830157e-01 9.87050583e-01] [0.00000000e+00 9.95169843e-01 4.87050583e-01] [3.19643650e-18 4.83015704e-03 5.12949417e-01] [2.01897138e-18 4.95169843e-01 1.29494168e-02] [5.00000000e-01 4.83015704e-03 9.87050583e-01] [5.00000000e-01 4.95169843e-01 4.87050583e-01] [5.00000000e-01 5.04830157e-01 5.12949417e-01] [5.00000000e-01 9.95169843e-01 1.29494168e-02]] cellpar = Cell([[0.7140164451312967, -2.9135459862170027e-17, 0.0], [-5.9808419395924455e-19, 0.8013134721320315, 0.0], [0.0, 0.0, 0.7420081300735795]]) forces = [[ 1.58081188e+14 -6.45050705e-03 -2.10891395e-14] [-1.58081188e+14 6.45050705e-03 -4.21782789e-14] [ 1.58081188e+14 -6.45050705e-03 -2.10891395e-14] [-1.58081188e+14 6.45050705e-03 -5.53589911e-14] [-1.58081188e+14 6.45050705e-03 -7.38119881e-14] [ 1.58081188e+14 -6.45050705e-03 -5.14047775e-14] [-1.58081188e+14 6.45050705e-03 2.10891395e-14] [ 1.58081188e+14 -6.45050705e-03 -3.16337092e-14] [ 2.15169786e-05 -2.88284574e+13 9.01677500e+13] [-2.15169784e-05 2.88284574e+13 9.01677500e+13] [ 2.15169783e-05 -2.88284574e+13 -9.01677500e+13] [-2.15169786e-05 2.88284574e+13 -9.01677500e+13] [ 2.15169786e-05 -2.88284574e+13 9.01677500e+13] [-2.15169783e-05 2.88284574e+13 9.01677500e+13] [ 2.15169783e-05 -2.88284574e+13 -9.01677500e+13] [-2.15169786e-05 2.88284574e+13 -9.01677500e+13]] stress = [ 2.09443314e+20 2.09409148e+20 2.09394102e+20 0.00000000e+00 0.00000000e+00 -4.05296251e+01] energy per atom = -9.263352363861917e+17 =============================================== 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. Successfully added property instance for parameter set 1