element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 20:40:50 -643.927555 4.5240 BFGS: 1 20:40:50 -681.702403 2.3942 BFGS: 2 20:40:51 -683.895282 1.4006 BFGS: 3 20:40:51 -685.289702 0.9453 BFGS: 4 20:40:52 -686.323451 1.0293 BFGS: 5 20:40:52 -636.234126 3.9039 BFGS: 6 20:40:52 -610.230028 4.0570 BFGS: 7 20:40:53 -611.207417 4.2154 BFGS: 8 20:40:53 -585.387250 5.7619 BFGS: 9 20:40:54 -586.142703 5.8377 BFGS: 10 20:40:54 -558.549444 5.6020 BFGS: 11 20:40:54 -560.239982 5.3015 BFGS: 12 20:40:55 -493.543662 5.0831 BFGS: 13 20:40:56 -496.082183 4.5431 BFGS: 14 20:40:56 -498.509486 4.0293 BFGS: 15 20:40:56 -501.141556 3.4890 BFGS: 16 20:40:57 -504.308578 3.0696 BFGS: 17 20:40:57 -560.005238 2.5196 BFGS: 18 20:40:58 -563.177043 2.4462 BFGS: 19 20:40:58 -591.736118 2.8854 BFGS: 20 20:40:58 -594.921773 3.9558 BFGS: 21 20:40:59 -616.475900 2.8641 BFGS: 22 20:40:59 -636.774733 2.7127 BFGS: 23 20:41:00 -639.422068 2.4159 BFGS: 24 20:41:00 -642.468691 2.2650 BFGS: 25 20:41:00 -645.340695 3.0546 BFGS: 26 20:41:01 -664.972803 3.0079 BFGS: 27 20:41:01 -676.179289 3.6701 BFGS: 28 20:41:01 -647.801127 3.8121 BFGS: 29 20:41:02 -649.969974 3.4051 BFGS: 30 20:41:02 -652.041965 2.9996 BFGS: 31 20:41:03 -683.470809 2.5039 BFGS: 32 20:41:03 -702.988639 1.5065 BFGS: 33 20:41:04 -704.264287 1.4240 BFGS: 34 20:41:04 -705.393387 1.3156 BFGS: 35 20:41:05 -638.120929 6.3933 BFGS: 36 20:41:06 -639.090846 6.0306 BFGS: 37 20:41:06 -640.164560 5.6740 BFGS: 38 20:41:07 -641.399203 5.3082 BFGS: 39 20:41:08 -642.768362 4.9221 BFGS: 40 20:41:08 -624.720528 4.4431 BFGS: 41 20:41:09 -626.194689 4.0826 BFGS: 42 20:41:09 -599.041978 4.1572 BFGS: 43 20:41:10 -600.563307 4.0611 BFGS: 44 20:41:10 -629.083049 3.9693 BFGS: 45 20:41:10 -603.415048 3.9123 BFGS: 46 20:41:11 -573.107319 3.8487 BFGS: 47 20:41:11 -564.829524 3.7797 BFGS: 48 20:41:12 -565.780448 3.7410 BFGS: 49 20:41:12 -566.694329 3.7181 BFGS: 50 20:41:13 -593.236169 3.7019 BFGS: 51 20:41:13 -602.712986 3.7468 BFGS: 52 20:41:14 -633.821534 3.7770 BFGS: 53 20:41:14 -661.469698 2.5986 BFGS: 54 20:41:15 -662.126506 3.2329 BFGS: 55 20:41:15 -696.359348 2.6725 BFGS: 56 20:41:15 -686.207648 3.4797 BFGS: 57 20:41:16 -687.283686 3.4953 BFGS: 58 20:41:16 -688.256762 3.4713 BFGS: 59 20:41:16 -666.462803 3.4213 BFGS: 60 20:41:17 -668.172504 2.6826 BFGS: 61 20:41:17 -669.718717 2.9640 BFGS: 62 20:41:18 -653.863947 3.5279 BFGS: 63 20:41:18 -654.876826 3.5079 BFGS: 64 20:41:19 -655.774886 3.3095 BFGS: 65 20:41:19 -607.270136 3.8627 BFGS: 66 20:41:20 -607.885087 3.7770 BFGS: 67 20:41:20 -608.503997 3.6886 BFGS: 68 20:41:21 -627.147281 3.5421 BFGS: 69 20:41:21 -610.399943 3.5913 BFGS: 70 20:41:21 -611.121463 3.6188 BFGS: 71 20:41:22 -611.951805 3.6316 BFGS: 72 20:41:23 -629.779592 3.6318 BFGS: 73 20:41:23 -620.480206 3.6141 BFGS: 74 20:41:24 -671.322227 2.3873 BFGS: 75 20:41:24 -673.886745 3.7676 BFGS: 76 20:41:25 -675.070167 3.7999 BFGS: 77 20:41:25 -698.893451 3.2688 BFGS: 78 20:41:26 -700.275372 2.9988 BFGS: 79 20:41:27 -701.735084 2.6487 BFGS: 80 20:41:27 -704.485973 3.6635 BFGS: 81 20:41:28 -711.008459 2.3557 BFGS: 82 20:41:28 -671.242733 6.6932 BFGS: 83 20:41:29 -672.465522 6.1578 BFGS: 84 20:41:30 -673.724741 5.6423 BFGS: 85 20:41:30 -675.052192 5.1345 BFGS: 86 20:41:31 -676.418486 4.6352 BFGS: 87 20:41:31 -677.807865 4.1439 BFGS: 88 20:41:32 -679.222013 3.6556 BFGS: 89 20:41:33 -671.935545 3.1620 BFGS: 90 20:41:35 -673.735163 2.4209 BFGS: 91 20:41:36 -675.565579 2.0551 BFGS: 92 20:41:37 -709.104051 4.4570 BFGS: 93 20:41:38 -710.542828 4.0902 BFGS: 94 20:41:38 -711.897275 3.6337 BFGS: 95 20:41:39 -713.145724 3.1389 BFGS: 96 20:41:40 -721.345225 2.5649 BFGS: 97 20:41:40 -721.958524 2.1674 BFGS: 98 20:41:41 -713.974009 1.6721 BFGS: 99 20:41:42 -714.493826 1.7301 BFGS: 100 20:41:42 -716.103733 2.1239 BFGS: 101 20:41:43 -716.413622 2.2161 BFGS: 102 20:41:43 -717.259153 2.8636 BFGS: 103 20:41:44 -723.285028 1.0298 BFGS: 104 20:41:45 -723.646922 0.8064 BFGS: 105 20:41:45 -724.030316 1.2579 BFGS: 106 20:41:46 -724.121311 1.3600 BFGS: 107 20:41:47 -716.958508 2.4916 BFGS: 108 20:41:47 -717.301752 2.6771 BFGS: 109 20:41:48 -724.009355 0.7542 BFGS: 110 20:41:48 -724.249637 1.0041 BFGS: 111 20:41:49 -724.492455 1.3887 BFGS: 112 20:41:49 -716.934217 2.3765 BFGS: 113 20:41:50 -717.300528 2.5550 BFGS: 114 20:41:50 -724.310294 0.9331 BFGS: 115 20:41:51 -724.507936 1.1741 BFGS: 116 20:41:52 -717.309147 2.5008 BFGS: 117 20:41:52 -724.655676 1.3113 BFGS: 118 20:41:53 -724.728519 1.3645 BFGS: 119 20:41:54 -717.432177 2.5153 BFGS: 120 20:41:54 -724.822834 1.4091 BFGS: 121 20:41:55 -724.869600 1.4261 BFGS: 122 20:41:55 -717.538176 2.5053 BFGS: 123 20:41:56 -724.970547 1.4648 BFGS: 124 20:41:57 -725.002768 1.4805 BFGS: 125 20:41:59 -725.032047 1.4970 BFGS: 126 20:41:59 -725.059768 1.5135 BFGS: 127 20:42:01 -725.086753 1.5294 BFGS: 128 20:42:01 -725.113441 1.5442 BFGS: 129 20:42:02 -725.140036 1.5576 BFGS: 130 20:42:02 -725.166613 1.5697 BFGS: 131 20:42:03 -725.193178 1.5802 BFGS: 132 20:42:03 -717.723924 2.2982 BFGS: 133 20:42:04 -717.755735 2.2914 BFGS: 134 20:42:04 -717.784136 2.2880 BFGS: 135 20:42:05 -717.810136 2.2877 BFGS: 136 20:42:05 -717.834419 2.2902 BFGS: 137 20:42:06 -717.857480 2.2953 BFGS: 138 20:42:06 -717.879696 2.3029 BFGS: 139 20:42:07 -717.901365 2.3130 BFGS: 140 20:42:07 -717.922729 2.3257 BFGS: 141 20:42:08 -717.943996 2.3408 BFGS: 142 20:42:08 -717.965340 2.3585 BFGS: 143 20:42:09 -717.986914 2.3788 BFGS: 144 20:42:09 -718.008846 2.4018 BFGS: 145 20:42:10 -718.031248 2.4274 BFGS: 146 20:42:10 -725.419403 1.5158 BFGS: 147 20:42:10 -725.430203 1.5151 BFGS: 148 20:42:11 -725.452543 1.5135 BFGS: 149 20:42:11 -725.472507 1.5111 BFGS: 150 20:42:12 -725.489946 1.5077 BFGS: 151 20:42:13 -725.505061 1.5031 BFGS: 152 20:42:14 -725.518578 1.4969 BFGS: 153 20:42:14 -725.531914 1.4889 BFGS: 154 20:42:15 -725.547065 1.4790 BFGS: 155 20:42:15 -725.565916 1.4673 BFGS: 156 20:42:16 -725.589396 1.4550 BFGS: 157 20:42:17 -725.616711 1.4446 BFGS: 158 20:42:17 -725.644544 1.4422 BFGS: 159 20:42:18 -725.670159 1.4516 BFGS: 160 20:42:19 -725.701181 1.4690 BFGS: 161 20:42:19 -725.728273 1.4825 BFGS: 162 20:42:20 -725.754083 1.4914 BFGS: 163 20:42:20 -725.779962 1.4962 BFGS: 164 20:42:21 -717.761496 2.2298 BFGS: 165 20:42:21 -717.825015 2.2092 BFGS: 166 20:42:22 -717.865372 2.2205 BFGS: 167 20:42:22 -717.902296 2.2439 BFGS: 168 20:42:23 -725.783162 1.5244 BFGS: 169 20:42:23 -725.799204 1.5164 BFGS: 170 20:42:24 -725.829834 1.5015 BFGS: 171 20:42:25 -717.864006 2.2601 BFGS: 172 20:42:25 -717.890492 2.2661 BFGS: 173 20:42:26 -717.927215 2.2827 BFGS: 174 20:42:26 -725.792046 1.5038 BFGS: 175 20:42:27 -725.810473 1.4989 BFGS: 176 20:42:27 -717.918590 2.2846 BFGS: 177 20:42:28 -717.935120 2.2938 BFGS: 178 20:42:28 -725.796614 1.4933 BFGS: 179 20:42:29 -717.955841 2.3092 BFGS: 180 20:42:29 -717.964499 2.3165 BFGS: 181 20:42:30 -725.760875 1.4774 BFGS: 182 20:42:31 -717.995918 2.3443 BFGS: 183 20:42:31 -718.008705 2.3562 BFGS: 184 20:42:32 -725.675745 1.4451 BFGS: 185 20:42:32 -718.061027 2.4046 BFGS: 186 20:42:33 -718.083894 2.4273 BFGS: 187 20:42:33 -725.452405 1.3453 BFGS: 188 20:42:34 -718.185970 2.5316 BFGS: 189 20:42:34 -718.234930 2.5887 BFGS: 190 20:42:35 -725.212258 1.1522 BFGS: 191 20:42:36 -725.427235 1.3237 BFGS: 192 20:42:36 -718.088378 2.4068 BFGS: 193 20:42:37 -718.250072 2.5599 BFGS: 194 20:42:37 -725.279957 1.1865 BFGS: 195 20:42:38 -725.458315 1.3372 BFGS: 196 20:42:38 -718.096107 2.3946 BFGS: 197 20:42:39 -718.275869 2.5582 BFGS: 198 20:42:39 -725.300258 1.1819 BFGS: 199 20:42:40 -725.463968 1.3316 BFGS: 200 20:42:41 -718.123637 2.4022 BFGS: 201 20:42:42 -718.313942 2.5766 BFGS: 202 20:42:42 -725.295281 1.1509 BFGS: 203 20:42:43 -725.452835 1.3103 BFGS: 204 20:42:43 -718.168130 2.4259 BFGS: 205 20:42:44 -718.365224 2.6134 BFGS: 206 20:42:44 -725.274921 1.0973 BFGS: 207 20:42:45 -725.429247 1.2732 BFGS: 208 20:42:45 -718.227456 2.4648 BFGS: 209 20:42:45 -718.429859 2.6686 BFGS: 210 20:42:46 -725.243900 1.0207 BFGS: 211 20:42:46 -725.395493 1.2183 BFGS: 212 20:42:47 -718.300513 2.5196 BFGS: 213 20:42:47 -718.508082 2.7436 BFGS: 214 20:42:47 -725.203792 0.9170 BFGS: 215 20:42:48 -725.352272 1.1411 BFGS: 216 20:42:48 -718.385599 2.5910 BFGS: 217 20:42:49 -718.599970 2.8406 BFGS: 218 20:42:49 -725.152906 0.7772 BFGS: 219 20:42:49 -725.298570 1.0350 BFGS: 220 20:42:50 -718.460727 2.6549 BFGS: 221 20:42:51 -718.696198 2.9497 BFGS: 222 20:42:52 -725.073979 0.5677 BFGS: 223 20:42:52 -725.228642 0.8906 BFGS: 224 20:42:53 -718.364206 2.5420 BFGS: 225 20:42:54 -718.730712 2.9792 BFGS: 226 20:42:54 -724.999045 0.5094 BFGS: 227 20:42:55 -725.175409 0.7571 BFGS: 228 20:42:55 -718.456949 2.6292 BFGS: 229 20:42:56 -718.833239 3.1095 BFGS: 230 20:42:56 -724.928883 0.5684 BFGS: 231 20:42:57 -725.099890 0.5492 BFGS: 232 20:42:58 -718.582526 2.7638 BFGS: 233 20:42:59 -718.974550 3.3066 BFGS: 234 20:42:59 -724.864329 0.6294 BFGS: 235 20:43:00 -725.015408 0.5054 BFGS: 236 20:43:01 -718.732158 2.9553 BFGS: 237 20:43:01 -719.154199 3.5819 BFGS: 238 20:43:01 -724.800324 0.7002 BFGS: 239 20:43:02 -724.922332 0.5905 BFGS: 240 20:43:03 -718.931379 3.2493 BFGS: 241 20:43:03 -719.412422 4.0080 BFGS: 242 20:43:04 -724.754126 1.2577 BFGS: 243 20:43:04 -724.837230 0.9699 BFGS: 244 20:43:05 -719.334998 4.0288 BFGS: 245 20:43:05 -724.950901 0.6123 BFGS: 246 20:43:06 -719.748328 4.5921 BFGS: 247 20:43:06 -724.996920 0.5660 BFGS: 248 20:43:07 -719.861944 4.7364 BFGS: 249 20:43:07 -719.908469 4.7769 BFGS: 250 20:43:07 -719.951821 4.8178 BFGS: 251 20:43:08 -719.992886 4.8585 BFGS: 252 20:43:08 -720.032461 4.8993 BFGS: 253 20:43:09 -720.071035 4.9403 BFGS: 254 20:43:09 -720.108947 4.9818 BFGS: 255 20:43:09 -720.146453 5.0238 BFGS: 256 20:43:10 -720.183759 5.0666 BFGS: 257 20:43:10 -720.221031 5.1103 BFGS: 258 20:43:11 -720.258414 5.1549 BFGS: 259 20:43:11 -720.296028 5.2005 BFGS: 260 20:43:12 -720.333981 5.2473 BFGS: 261 20:43:12 -720.372366 5.2952 BFGS: 262 20:43:13 -720.411265 5.3442 BFGS: 263 20:43:13 -720.450749 5.3944 BFGS: 264 20:43:14 -720.490884 5.4457 BFGS: 265 20:43:14 -720.531722 5.4980 BFGS: 266 20:43:15 -720.573311 5.5514 BFGS: 267 20:43:15 -720.615691 5.6055 BFGS: 268 20:43:16 -720.658894 5.6605 BFGS: 269 20:43:16 -720.702945 5.7160 BFGS: 270 20:43:17 -720.747864 5.7720 BFGS: 271 20:43:17 -720.793664 5.8283 BFGS: 272 20:43:18 -720.840351 5.8847 BFGS: 273 20:43:18 -720.887927 5.9410 BFGS: 274 20:43:19 -720.936387 5.9968 BFGS: 275 20:43:19 -720.985724 6.0521 BFGS: 276 20:43:19 -721.035923 6.1066 BFGS: 277 20:43:20 -721.086968 6.1599 BFGS: 278 20:43:20 -721.138837 6.2118 BFGS: 279 20:43:20 -735.881014 6.2621 BFGS: 280 20:43:21 -735.933684 6.3113 BFGS: 281 20:43:21 -735.987319 6.3590 BFGS: 282 20:43:21 -736.041857 6.4043 BFGS: 283 20:43:22 -736.097283 6.4470 BFGS: 284 20:43:22 -736.153589 6.4867 BFGS: 285 20:43:22 -736.210766 6.5231 BFGS: 286 20:43:23 -736.268800 6.5559 BFGS: 287 20:43:23 -736.327674 6.5849 BFGS: 288 20:43:24 -736.387373 6.6099 BFGS: 289 20:43:24 -736.447877 6.6306 BFGS: 290 20:43:25 -736.509170 6.6469 BFGS: 291 20:43:25 -736.571233 6.6586 BFGS: 292 20:43:26 -736.634050 6.6656 BFGS: 293 20:43:27 -736.697606 6.6679 BFGS: 294 20:43:27 -736.761888 6.6654 BFGS: 295 20:43:27 -736.826885 6.6580 BFGS: 296 20:43:28 -736.892586 6.6457 BFGS: 297 20:43:28 -736.958986 6.6287 BFGS: 298 20:43:29 -737.026080 6.6068 BFGS: 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-739.130948 4.6000 BFGS: 326 20:43:37 -739.221486 4.4873 BFGS: 327 20:43:37 -739.313025 4.3725 BFGS: 328 20:43:37 -739.405573 4.2558 BFGS: 329 20:43:38 -739.499139 4.1372 BFGS: 330 20:43:38 -739.593734 4.0167 BFGS: 331 20:43:38 -739.689369 3.8944 BFGS: 332 20:43:38 -739.786058 3.7704 BFGS: 333 20:43:39 -739.883819 3.6446 BFGS: 334 20:43:39 -739.982668 3.5173 BFGS: 335 20:43:39 -740.082629 3.3883 BFGS: 336 20:43:40 -740.183727 3.2578 BFGS: 337 20:43:40 -740.285993 3.1258 BFGS: 338 20:43:40 -740.389460 2.9924 BFGS: 339 20:43:40 -740.494170 2.8576 BFGS: 340 20:43:40 -740.600169 2.7216 BFGS: 341 20:43:41 -740.707509 2.5845 BFGS: 342 20:43:41 -740.816250 2.4463 BFGS: 343 20:43:41 -740.926461 2.3072 BFGS: 344 20:43:42 -741.038218 2.1673 BFGS: 345 20:43:42 -741.151608 2.0269 BFGS: 346 20:43:42 -741.266727 1.8862 BFGS: 347 20:43:43 -741.383684 1.7453 BFGS: 348 20:43:43 -741.502597 1.6047 BFGS: 349 20:43:43 -741.623600 1.4646 BFGS: 350 20:43:44 -696.029532 7.8495 BFGS: 351 20:43:44 -696.152644 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0.0192 BFGS: 9680 21:19:09 -744.954253 0.0192 BFGS: 9681 21:19:09 -744.954253 0.0192 BFGS: 9682 21:19:10 -744.954253 0.0192 BFGS: 9683 21:19:10 -744.954253 0.0192 BFGS: 9684 21:19:10 -744.954253 0.0192 BFGS: 9685 21:19:10 -744.954253 0.0192 BFGS: 9686 21:19:10 -744.954253 0.0192 BFGS: 9687 21:19:10 -744.954253 0.0192 BFGS: 9688 21:19:11 -744.954253 0.0192 BFGS: 9689 21:19:11 -744.954253 0.0192 BFGS: 9690 21:19:11 -744.954253 0.0192 BFGS: 9691 21:19:11 -744.954253 0.0192 BFGS: 9692 21:19:11 -744.954253 0.0192 BFGS: 9693 21:19:12 -744.954253 0.0192 BFGS: 9694 21:19:12 -744.954253 0.0192 BFGS: 9695 21:19:12 -744.954253 0.0192 BFGS: 9696 21:19:12 -744.954253 0.0192 BFGS: 9697 21:19:12 -744.954253 0.0192 BFGS: 9698 21:19:12 -744.954253 0.0192 BFGS: 9699 21:19:13 -744.954253 0.0192 BFGS: 9700 21:19:13 -744.954253 0.0192 BFGS: 9701 21:19:13 -744.954253 0.0192 BFGS: 9702 21:19:13 -744.954253 0.0192 BFGS: 9703 21:19:13 -744.954253 0.0192 BFGS: 9704 21:19:13 -744.954253 0.0192 BFGS: 9705 21:19:14 -744.954253 0.0192 BFGS: 9706 21:19:14 -744.954253 0.0192 BFGS: 9707 21:19:14 -744.954253 0.0192 BFGS: 9708 21:19:14 -744.954253 0.0192 BFGS: 9709 21:19:14 -744.954253 0.0192 BFGS: 9710 21:19:15 -744.954253 0.0192 BFGS: 9711 21:19:15 -744.954253 0.0192 BFGS: 9712 21:19:15 -744.954253 0.0192 BFGS: 9713 21:19:15 -744.954253 0.0192 BFGS: 9714 21:19:15 -744.954253 0.0192 BFGS: 9715 21:19:15 -744.954253 0.0192 BFGS: 9716 21:19:16 -744.954253 0.0192 BFGS: 9717 21:19:16 -744.954253 0.0192 BFGS: 9718 21:19:16 -744.954253 0.0192 BFGS: 9719 21:19:16 -744.954253 0.0192 BFGS: 9720 21:19:16 -744.954253 0.0192 BFGS: 9721 21:19:16 -744.954253 0.0192 BFGS: 9722 21:19:17 -744.954253 0.0192 BFGS: 9723 21:19:17 -744.954253 0.0192 BFGS: 9724 21:19:17 -744.954253 0.0192 BFGS: 9725 21:19:17 -744.954253 0.0192 BFGS: 9726 21:19:17 -744.954253 0.0192 BFGS: 9727 21:19:18 -744.954253 0.0192 BFGS: 9728 21:19:18 -744.954253 0.0192 BFGS: 9729 21:19:18 -744.954253 0.0192 BFGS: 9730 21:19:18 -744.954253 0.0192 BFGS: 9731 21:19:18 -744.954253 0.0192 BFGS: 9732 21:19:18 -744.954253 0.0192 BFGS: 9733 21:19:19 -744.954253 0.0192 BFGS: 9734 21:19:19 -744.954253 0.0192 BFGS: 9735 21:19:19 -744.954253 0.0192 BFGS: 9736 21:19:19 -744.954253 0.0192 BFGS: 9737 21:19:19 -744.954253 0.0192 BFGS: 9738 21:19:19 -744.954253 0.0192 BFGS: 9739 21:19:20 -744.954253 0.0192 BFGS: 9740 21:19:20 -744.954253 0.0192 BFGS: 9741 21:19:20 -744.954253 0.0192 BFGS: 9742 21:19:20 -744.954253 0.0192 BFGS: 9743 21:19:20 -744.954253 0.0192 BFGS: 9744 21:19:20 -744.954253 0.0192 BFGS: 9745 21:19:21 -744.954253 0.0192 BFGS: 9746 21:19:21 -744.954253 0.0192 BFGS: 9747 21:19:21 -744.954253 0.0192 BFGS: 9748 21:19:21 -744.954253 0.0192 BFGS: 9749 21:19:21 -744.954253 0.0192 BFGS: 9750 21:19:21 -744.954253 0.0192 BFGS: 9751 21:19:22 -744.954253 0.0192 BFGS: 9752 21:19:22 -744.954253 0.0192 BFGS: 9753 21:19:22 -744.954253 0.0192 BFGS: 9754 21:19:22 -744.954253 0.0192 BFGS: 9755 21:19:22 -744.954253 0.0192 BFGS: 9756 21:19:23 -744.954253 0.0192 BFGS: 9757 21:19:23 -744.954253 0.0192 BFGS: 9758 21:19:23 -744.954253 0.0192 BFGS: 9759 21:19:23 -744.954253 0.0192 BFGS: 9760 21:19:23 -744.954253 0.0192 BFGS: 9761 21:19:23 -744.954253 0.0192 BFGS: 9762 21:19:24 -744.954253 0.0192 BFGS: 9763 21:19:24 -744.954253 0.0192 BFGS: 9764 21:19:24 -744.954253 0.0192 BFGS: 9765 21:19:24 -744.954253 0.0192 BFGS: 9766 21:19:24 -744.954253 0.0192 BFGS: 9767 21:19:24 -744.954253 0.0192 BFGS: 9768 21:19:25 -744.954253 0.0192 BFGS: 9769 21:19:25 -744.954253 0.0192 BFGS: 9770 21:19:25 -744.954253 0.0192 BFGS: 9771 21:19:25 -744.954253 0.0192 BFGS: 9772 21:19:25 -744.954253 0.0192 BFGS: 9773 21:19:25 -744.954253 0.0192 BFGS: 9774 21:19:25 -744.954253 0.0192 BFGS: 9775 21:19:25 -744.954253 0.0192 BFGS: 9776 21:19:25 -744.954253 0.0192 BFGS: 9777 21:19:25 -744.954253 0.0192 BFGS: 9778 21:19:26 -744.954253 0.0192 BFGS: 9779 21:19:26 -744.954253 0.0192 BFGS: 9780 21:19:26 -744.954253 0.0192 BFGS: 9781 21:19:26 -744.954253 0.0192 BFGS: 9782 21:19:26 -744.954253 0.0192 BFGS: 9783 21:19:26 -744.954253 0.0192 BFGS: 9784 21:19:26 -744.954253 0.0192 BFGS: 9785 21:19:26 -744.954253 0.0192 BFGS: 9786 21:19:26 -744.954253 0.0192 BFGS: 9787 21:19:26 -744.954253 0.0192 BFGS: 9788 21:19:26 -744.954253 0.0192 BFGS: 9789 21:19:27 -744.954253 0.0192 BFGS: 9790 21:19:27 -744.954253 0.0192 BFGS: 9791 21:19:27 -744.954253 0.0192 BFGS: 9792 21:19:27 -744.954253 0.0192 BFGS: 9793 21:19:27 -744.954253 0.0192 BFGS: 9794 21:19:27 -744.954253 0.0192 BFGS: 9795 21:19:28 -744.954253 0.0192 BFGS: 9796 21:19:28 -744.954253 0.0192 BFGS: 9797 21:19:28 -744.954253 0.0192 BFGS: 9798 21:19:28 -744.954253 0.0192 BFGS: 9799 21:19:28 -744.954253 0.0192 BFGS: 9800 21:19:28 -744.954253 0.0192 BFGS: 9801 21:19:28 -744.954253 0.0192 BFGS: 9802 21:19:29 -744.954253 0.0192 BFGS: 9803 21:19:29 -744.954253 0.0192 BFGS: 9804 21:19:29 -744.954253 0.0192 BFGS: 9805 21:19:29 -744.954253 0.0192 BFGS: 9806 21:19:29 -744.954253 0.0192 BFGS: 9807 21:19:29 -744.954253 0.0192 BFGS: 9808 21:19:29 -744.954253 0.0192 BFGS: 9809 21:19:30 -744.954253 0.0192 BFGS: 9810 21:19:30 -744.954253 0.0192 BFGS: 9811 21:19:30 -744.954253 0.0192 BFGS: 9812 21:19:30 -744.954253 0.0192 BFGS: 9813 21:19:30 -744.954253 0.0192 BFGS: 9814 21:19:30 -744.954253 0.0192 BFGS: 9815 21:19:30 -744.954253 0.0192 BFGS: 9816 21:19:31 -744.954253 0.0192 BFGS: 9817 21:19:31 -744.954253 0.0192 BFGS: 9818 21:19:31 -744.954253 0.0192 BFGS: 9819 21:19:31 -744.954253 0.0192 BFGS: 9820 21:19:31 -744.954253 0.0192 BFGS: 9821 21:19:32 -744.954253 0.0192 BFGS: 9822 21:19:32 -744.954253 0.0192 BFGS: 9823 21:19:32 -744.954253 0.0192 BFGS: 9824 21:19:32 -744.954253 0.0192 BFGS: 9825 21:19:32 -744.954253 0.0192 BFGS: 9826 21:19:32 -744.954253 0.0192 BFGS: 9827 21:19:32 -744.954253 0.0192 BFGS: 9828 21:19:33 -744.954253 0.0192 BFGS: 9829 21:19:33 -744.954253 0.0192 BFGS: 9830 21:19:33 -744.954253 0.0192 BFGS: 9831 21:19:33 -744.954253 0.0192 BFGS: 9832 21:19:33 -744.954253 0.0192 BFGS: 9833 21:19:33 -744.954253 0.0192 BFGS: 9834 21:19:33 -744.954253 0.0192 BFGS: 9835 21:19:34 -744.954253 0.0192 BFGS: 9836 21:19:34 -744.954253 0.0192 BFGS: 9837 21:19:34 -744.954253 0.0192 BFGS: 9838 21:19:34 -744.954253 0.0192 BFGS: 9839 21:19:34 -744.954253 0.0192 BFGS: 9840 21:19:34 -744.954253 0.0192 BFGS: 9841 21:19:34 -744.954253 0.0192 BFGS: 9842 21:19:35 -744.954253 0.0192 BFGS: 9843 21:19:35 -744.954253 0.0192 BFGS: 9844 21:19:35 -744.954253 0.0192 BFGS: 9845 21:19:35 -744.954253 0.0192 BFGS: 9846 21:19:35 -744.954253 0.0192 BFGS: 9847 21:19:35 -744.954253 0.0192 BFGS: 9848 21:19:36 -744.954253 0.0192 BFGS: 9849 21:19:36 -744.954253 0.0192 BFGS: 9850 21:19:36 -744.954253 0.0192 BFGS: 9851 21:19:36 -744.954253 0.0192 BFGS: 9852 21:19:36 -744.954253 0.0192 BFGS: 9853 21:19:37 -744.954253 0.0192 BFGS: 9854 21:19:37 -744.954253 0.0192 BFGS: 9855 21:19:37 -744.954253 0.0192 BFGS: 9856 21:19:37 -744.954253 0.0192 BFGS: 9857 21:19:37 -744.954253 0.0192 BFGS: 9858 21:19:37 -744.954253 0.0192 BFGS: 9859 21:19:37 -744.954253 0.0192 BFGS: 9860 21:19:38 -744.954253 0.0192 BFGS: 9861 21:19:38 -744.954253 0.0192 BFGS: 9862 21:19:38 -744.954253 0.0192 BFGS: 9863 21:19:38 -744.954253 0.0192 BFGS: 9864 21:19:39 -744.954253 0.0192 BFGS: 9865 21:19:39 -744.954253 0.0192 BFGS: 9866 21:19:39 -744.954253 0.0192 BFGS: 9867 21:19:39 -744.954253 0.0192 BFGS: 9868 21:19:40 -744.954253 0.0192 BFGS: 9869 21:19:40 -744.954253 0.0192 BFGS: 9870 21:19:40 -744.954253 0.0192 BFGS: 9871 21:19:40 -744.954253 0.0192 BFGS: 9872 21:19:40 -744.954253 0.0192 BFGS: 9873 21:19:41 -744.954253 0.0192 BFGS: 9874 21:19:41 -744.954253 0.0192 BFGS: 9875 21:19:41 -744.954253 0.0192 BFGS: 9876 21:19:41 -744.954253 0.0192 BFGS: 9877 21:19:42 -744.954253 0.0192 BFGS: 9878 21:19:42 -744.954253 0.0192 BFGS: 9879 21:19:42 -744.954253 0.0192 BFGS: 9880 21:19:42 -744.954253 0.0192 BFGS: 9881 21:19:43 -744.954253 0.0192 BFGS: 9882 21:19:43 -744.954253 0.0192 BFGS: 9883 21:19:43 -744.954253 0.0192 BFGS: 9884 21:19:43 -744.954253 0.0192 BFGS: 9885 21:19:43 -744.954253 0.0192 BFGS: 9886 21:19:44 -744.954253 0.0192 BFGS: 9887 21:19:44 -744.954253 0.0192 BFGS: 9888 21:19:44 -744.954253 0.0192 BFGS: 9889 21:19:44 -744.954253 0.0192 BFGS: 9890 21:19:44 -744.954253 0.0192 BFGS: 9891 21:19:45 -744.954253 0.0192 BFGS: 9892 21:19:45 -744.954253 0.0192 BFGS: 9893 21:19:45 -744.954253 0.0192 BFGS: 9894 21:19:45 -744.954253 0.0192 BFGS: 9895 21:19:45 -744.954253 0.0192 BFGS: 9896 21:19:46 -744.954253 0.0192 BFGS: 9897 21:19:46 -744.954253 0.0192 BFGS: 9898 21:19:46 -744.954253 0.0192 BFGS: 9899 21:19:46 -744.954253 0.0192 BFGS: 9900 21:19:46 -744.954253 0.0192 BFGS: 9901 21:19:47 -744.954253 0.0192 BFGS: 9902 21:19:47 -744.954253 0.0192 BFGS: 9903 21:19:47 -744.954253 0.0192 BFGS: 9904 21:19:47 -744.954253 0.0192 BFGS: 9905 21:19:47 -744.954253 0.0192 BFGS: 9906 21:19:47 -744.954253 0.0192 BFGS: 9907 21:19:48 -744.954253 0.0192 BFGS: 9908 21:19:48 -744.954253 0.0192 BFGS: 9909 21:19:48 -744.954253 0.0192 BFGS: 9910 21:19:48 -744.954253 0.0192 BFGS: 9911 21:19:48 -744.954253 0.0192 BFGS: 9912 21:19:48 -744.954253 0.0192 BFGS: 9913 21:19:48 -744.954253 0.0192 BFGS: 9914 21:19:49 -744.954253 0.0192 BFGS: 9915 21:19:49 -744.954253 0.0192 BFGS: 9916 21:19:49 -744.954253 0.0192 BFGS: 9917 21:19:49 -744.954253 0.0192 BFGS: 9918 21:19:49 -744.954253 0.0192 BFGS: 9919 21:19:49 -744.954253 0.0192 BFGS: 9920 21:19:49 -744.954253 0.0192 BFGS: 9921 21:19:50 -744.954253 0.0192 BFGS: 9922 21:19:50 -744.954253 0.0192 BFGS: 9923 21:19:50 -744.954253 0.0192 BFGS: 9924 21:19:50 -744.954253 0.0192 BFGS: 9925 21:19:50 -744.954253 0.0192 BFGS: 9926 21:19:50 -744.954253 0.0192 BFGS: 9927 21:19:51 -744.954253 0.0192 BFGS: 9928 21:19:51 -744.954253 0.0192 BFGS: 9929 21:19:51 -744.954253 0.0192 BFGS: 9930 21:19:51 -744.954253 0.0192 BFGS: 9931 21:19:51 -744.954253 0.0192 BFGS: 9932 21:19:51 -744.954253 0.0192 BFGS: 9933 21:19:51 -744.954253 0.0192 BFGS: 9934 21:19:52 -744.954253 0.0192 BFGS: 9935 21:19:52 -744.954253 0.0192 BFGS: 9936 21:19:52 -744.954253 0.0192 BFGS: 9937 21:19:52 -744.954253 0.0192 BFGS: 9938 21:19:52 -744.954253 0.0192 BFGS: 9939 21:19:52 -744.954253 0.0192 BFGS: 9940 21:19:52 -744.954253 0.0192 BFGS: 9941 21:19:53 -744.954253 0.0192 BFGS: 9942 21:19:53 -744.954253 0.0192 BFGS: 9943 21:19:53 -744.954253 0.0192 BFGS: 9944 21:19:53 -744.954253 0.0192 BFGS: 9945 21:19:53 -744.954253 0.0192 BFGS: 9946 21:19:53 -744.954253 0.0192 BFGS: 9947 21:19:53 -744.954253 0.0192 BFGS: 9948 21:19:54 -744.954253 0.0192 BFGS: 9949 21:19:54 -744.954253 0.0192 BFGS: 9950 21:19:54 -744.954253 0.0192 BFGS: 9951 21:19:54 -744.954253 0.0192 BFGS: 9952 21:19:54 -744.954253 0.0192 BFGS: 9953 21:19:54 -744.954253 0.0192 BFGS: 9954 21:19:55 -744.954253 0.0192 BFGS: 9955 21:19:55 -744.954253 0.0192 BFGS: 9956 21:19:55 -744.954253 0.0192 BFGS: 9957 21:19:55 -744.954253 0.0192 BFGS: 9958 21:19:55 -744.954253 0.0192 BFGS: 9959 21:19:55 -744.954253 0.0192 BFGS: 9960 21:19:55 -744.954253 0.0192 BFGS: 9961 21:19:56 -744.954253 0.0192 BFGS: 9962 21:19:56 -744.954253 0.0192 BFGS: 9963 21:19:56 -744.954253 0.0192 BFGS: 9964 21:19:56 -744.954253 0.0192 BFGS: 9965 21:19:56 -744.954253 0.0192 BFGS: 9966 21:19:56 -744.954253 0.0192 BFGS: 9967 21:19:56 -744.954253 0.0192 BFGS: 9968 21:19:57 -744.954253 0.0192 BFGS: 9969 21:19:57 -744.954253 0.0192 BFGS: 9970 21:19:57 -744.954253 0.0192 BFGS: 9971 21:19:57 -744.954253 0.0192 BFGS: 9972 21:19:57 -744.954253 0.0192 BFGS: 9973 21:19:57 -744.954253 0.0192 BFGS: 9974 21:19:58 -744.954253 0.0192 BFGS: 9975 21:19:58 -744.954253 0.0192 BFGS: 9976 21:19:58 -744.954253 0.0192 BFGS: 9977 21:19:58 -744.954253 0.0192 BFGS: 9978 21:19:58 -744.954253 0.0192 BFGS: 9979 21:19:58 -744.954253 0.0192 BFGS: 9980 21:19:59 -744.954253 0.0192 BFGS: 9981 21:19:59 -744.954253 0.0192 BFGS: 9982 21:19:59 -744.954253 0.0192 BFGS: 9983 21:20:00 -744.954253 0.0192 BFGS: 9984 21:20:00 -744.954253 0.0192 BFGS: 9985 21:20:00 -744.954253 0.0192 BFGS: 9986 21:20:00 -744.954253 0.0192 BFGS: 9987 21:20:01 -744.954253 0.0192 BFGS: 9988 21:20:01 -744.954253 0.0192 BFGS: 9989 21:20:01 -744.954253 0.0192 BFGS: 9990 21:20:01 -744.954253 0.0192 BFGS: 9991 21:20:02 -744.954253 0.0192 BFGS: 9992 21:20:02 -744.954253 0.0192 BFGS: 9993 21:20:02 -744.954253 0.0192 BFGS: 9994 21:20:03 -744.954253 0.0192 BFGS: 9995 21:20:03 -744.954253 0.0192 BFGS: 9996 21:20:03 -744.954253 0.0192 BFGS: 9997 21:20:03 -744.954253 0.0192 BFGS: 9998 21:20:03 -744.954253 0.0192 BFGS: 9999 21:20:04 -744.954253 0.0192 BFGS: 10000 21:20:04 -744.954253 0.0192 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.01781138558829058 eV/Angstrom Maximum stress component: 0.0005954758731568599 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1. 0.44669436 0.25 ] [0.5 0.94669436 0.25 ] [1. 0.55330564 0.75 ] [0.5 0.05330564 0.75 ] [0.30945364 0.97596227 0.58287692] [0.69054636 0.97596227 0.91712308] [0.80945364 0.47596227 0.58287692] [0.19054636 0.47596227 0.91712308] [0.69054636 0.02403773 0.41712308] [0.30945364 0.02403773 0.08287692] [0.19054636 0.52403773 0.41712308] [0.80945364 0.52403773 0.08287692] [0.1477802 0.06326259 0.80851413] [0.8522198 0.06326259 0.69148587] [0.6477802 0.56326259 0.80851413] [0.3522198 0.56326259 0.69148587] [0.8522198 0.93673741 0.19148587] [0.1477802 0.93673741 0.30851413] [0.3522198 0.43673741 0.19148587] [0.6477802 0.43673741 0.30851413] [0.15245438 0.93526903 0.69373356] [0.84754562 0.93526903 0.80626644] [0.65245438 0.43526903 0.69373356] [0.34754562 0.43526903 0.80626644] [0.84754562 0.06473097 0.30626644] [0.15245438 0.06473097 0.19373356] [0.34754562 0.56473097 0.30626644] [0.65245438 0.56473097 0.19373356] [0.09556302 0.96027466 0.50599514] [0.90443698 0.96027466 0.99400486] [0.59556302 0.46027466 0.50599514] [0.40443698 0.46027466 0.99400486] [0.90443698 0.03972534 0.49400486] [0.09556302 0.03972534 0.00599514] [0.40443698 0.53972534 0.49400486] [0.59556302 0.53972534 0.00599514] [0.60859889 0.32184497 0.81370654] [0.39140111 0.32184497 0.68629346] [0.10859889 0.82184497 0.81370654] [0.89140111 0.82184497 0.68629346] [0.39140111 0.67815503 0.18629346] [0.60859889 0.67815503 0.31370654] [0.89140111 0.17815503 0.18629346] [0.10859889 0.17815503 0.31370654] [0.54028387 0.26542697 0.68157634] [0.45971613 0.26542697 0.81842366] [0.04028387 0.76542697 0.68157634] [0.95971613 0.76542697 0.81842366] [0.45971613 0.73457303 0.31842366] [0.54028387 0.73457303 0.18157634] [0.95971613 0.23457303 0.31842366] [0.04028387 0.23457303 0.18157634] [0.78516713 0.12737279 0.63878014] [0.21483287 0.12737279 0.86121986] [0.28516713 0.62737279 0.63878014] [0.71483287 0.62737279 0.86121986] [0.21483287 0.87262721 0.36121986] [0.78516713 0.87262721 0.13878014] [0.71483287 0.37262721 0.36121986] [0.28516713 0.37262721 0.13878014] [0.26225697 0.78845515 0.7749004 ] [0.73774303 0.78845515 0.7250996 ] [0.76225697 0.28845515 0.7749004 ] [0.23774303 0.28845515 0.7250996 ] [0.73774303 0.21154485 0.2250996 ] [0.26225697 0.21154485 0.2749004 ] [0.23774303 0.71154485 0.2250996 ] [0.76225697 0.71154485 0.2749004 ] [0.66480087 0.21510443 0.90129346] [0.33519913 0.21510443 0.59870654] [0.16480087 0.71510443 0.90129346] [0.83519913 0.71510443 0.59870654] [0.33519913 0.78489557 0.09870654] [0.66480087 0.78489557 0.40129346] [0.83519913 0.28489557 0.09870654] [0.16480087 0.28489557 0.40129346] [0.68322717 0.09407361 0.79342014] [0.31677283 0.09407361 0.70657986] [0.18322717 0.59407361 0.79342014] [0.81677283 0.59407361 0.70657986] [0.31677283 0.90592639 0.20657986] [0.68322717 0.90592639 0.29342014] [0.81677283 0.40592639 0.20657986] [0.18322717 0.40592639 0.29342014] [0.5545892 0.12441141 0.59326261] [0.4454108 0.12441141 0.90673739] [0.0545892 0.62441141 0.59326261] [0.9454108 0.62441141 0.90673739] [0.4454108 0.87558859 0.40673739] [0.5545892 0.87558859 0.09326261] [0.9454108 0.37558859 0.40673739] [0.0545892 0.37558859 0.09326261] [0.24015474 0.8928003 0.64735617] [0.75984526 0.8928003 0.85264383] [0.74015474 0.3928003 0.64735617] [0.25984526 0.3928003 0.85264383] [0.75984526 0.1071997 0.35264383] [0.24015474 0.1071997 0.14735617] [0.25984526 0.6071997 0.35264383] [0.74015474 0.6071997 0.14735617] [0.53503787 0.70269484 0.81067799] [0.46496213 0.70269484 0.68932201] [0.03503787 0.20269484 0.81067799] [0.96496213 0.20269484 0.68932201] [0.46496213 0.29730516 0.18932201] [0.53503787 0.29730516 0.31067799] [0.96496213 0.79730516 0.18932201] [0.03503787 0.79730516 0.31067799] [0.47533676 0.63582896 0.48885195] [0.52466324 0.63582896 0.01114805] [0.97533676 0.13582896 0.48885195] [0.02466324 0.13582896 0.01114805] [0.52466324 0.36417104 0.51114805] [0.47533676 0.36417104 0.98885195] [0.02466324 0.86417104 0.51114805] [0.97533676 0.86417104 0.98885195] [0.60039487 0.65067573 0.68476557] [0.39960513 0.65067573 0.81523443] [0.10039487 0.15067573 0.68476557] [0.89960513 0.15067573 0.81523443] [0.39960513 0.34932427 0.31523443] [0.60039487 0.34932427 0.18476557] [0.89960513 0.84932427 0.31523443] [0.10039487 0.84932427 0.18476557] [0.56724593 0.59949028 0.49207158] [0.43275407 0.59949028 0.00792842] [0.06724593 0.09949028 0.49207158] [0.93275407 0.09949028 0.00792842] [0.43275407 0.40050972 0.50792842] [0.56724593 0.40050972 0.99207158] [0.93275407 0.90050972 0.50792842] [0.06724593 0.90050972 0.99207158] [0.45070586 0.87947819 0.64752035] [0.54929414 0.87947819 0.85247965] [0.95070586 0.37947819 0.64752035] [0.04929414 0.37947819 0.85247965] [0.54929414 0.12052181 0.35247965] [0.45070586 0.12052181 0.14752035] [0.04929414 0.62052181 0.35247965] [0.95070586 0.62052181 0.14752035] [0.66259463 0.79767074 0.63048758] [0.33740537 0.79767074 0.86951242] [0.16259463 0.29767074 0.63048758] [0.83740537 0.29767074 0.86951242] [0.33740537 0.20232926 0.36951242] [0.66259463 0.20232926 0.13048758] [0.83740537 0.70232926 0.36951242] [0.16259463 0.70232926 0.13048758] [0.62001498 0.89817266 0.73153178] [0.37998502 0.89817266 0.76846822] [0.12001498 0.39817266 0.73153178] [0.87998502 0.39817266 0.76846822] [0.37998502 0.10182734 0.26846822] [0.62001498 0.10182734 0.23153178] [0.87998502 0.60182734 0.26846822] [0.12001498 0.60182734 0.23153178] [0.6373284 0.06126373 0.61102738] [0.3626716 0.06126373 0.88897262] [0.1373284 0.56126373 0.61102738] [0.8626716 0.56126373 0.88897262] [0.3626716 0.93873627 0.38897262] [0.6373284 0.93873627 0.11102738] [0.8626716 0.43873627 0.38897262] [0.1373284 0.43873627 0.11102738]] cellpar = Cell([[25.482963897971928, -1.8256696941797867e-18, -0.37492631323473435], [-7.342085440917469e-19, 16.335637866841676, -1.5135104527367906e-17], [0.6934437265718981, -8.675076991862713e-18, 9.812737224615889]]) forces = [[ 7.28317087e-22 -1.62045577e-02 1.50136576e-20] [ 7.28317120e-22 -1.62045577e-02 1.50136577e-20] [-7.28317120e-22 1.62045577e-02 -1.50136577e-20] [-7.28317120e-22 1.62045577e-02 -1.50136577e-20] [-1.24052743e-02 -3.11827375e-03 -1.00743373e-02] [ 1.24052743e-02 -3.11827375e-03 1.00743373e-02] [-1.24052743e-02 -3.11827375e-03 -1.00743373e-02] [ 1.24052743e-02 -3.11827375e-03 1.00743373e-02] [ 1.24052743e-02 3.11827375e-03 1.00743373e-02] [-1.24052743e-02 3.11827375e-03 -1.00743373e-02] [ 1.24052743e-02 3.11827375e-03 1.00743373e-02] [-1.24052743e-02 3.11827375e-03 -1.00743373e-02] [ 5.73908263e-03 -4.10837686e-03 -5.44599771e-04] [-5.73908263e-03 -4.10837686e-03 5.44599771e-04] [ 5.73908263e-03 -4.10837686e-03 -5.44599771e-04] [-5.73908263e-03 -4.10837686e-03 5.44599771e-04] [-5.73908263e-03 4.10837686e-03 5.44599771e-04] [ 5.73908263e-03 4.10837686e-03 -5.44599771e-04] [-5.73908263e-03 4.10837686e-03 5.44599771e-04] [ 5.73908263e-03 4.10837686e-03 -5.44599771e-04] [-1.12778181e-04 -4.79511314e-04 -1.15704474e-03] [ 1.12778181e-04 -4.79511314e-04 1.15704474e-03] [-1.12778181e-04 -4.79511314e-04 -1.15704474e-03] [ 1.12778181e-04 -4.79511314e-04 1.15704474e-03] [ 1.12778181e-04 4.79511314e-04 1.15704474e-03] [-1.12778181e-04 4.79511314e-04 -1.15704474e-03] [ 1.12778181e-04 4.79511314e-04 1.15704474e-03] [-1.12778181e-04 4.79511314e-04 -1.15704474e-03] [ 5.19102267e-04 -3.98528127e-05 -9.77056662e-04] [-5.19102267e-04 -3.98528127e-05 9.77056662e-04] [ 5.19102267e-04 -3.98528127e-05 -9.77056662e-04] [-5.19102267e-04 -3.98528127e-05 9.77056662e-04] [-5.19102267e-04 3.98528127e-05 9.77056662e-04] [ 5.19102267e-04 3.98528127e-05 -9.77056662e-04] [-5.19102267e-04 3.98528127e-05 9.77056662e-04] [ 5.19102267e-04 3.98528127e-05 -9.77056662e-04] [ 6.76567337e-04 2.03542441e-04 5.67730937e-03] [-6.76567337e-04 2.03542441e-04 -5.67730937e-03] [ 6.76567337e-04 2.03542441e-04 5.67730937e-03] [-6.76567337e-04 2.03542441e-04 -5.67730937e-03] [-6.76567337e-04 -2.03542441e-04 -5.67730937e-03] [ 6.76567337e-04 -2.03542441e-04 5.67730937e-03] [-6.76567337e-04 -2.03542441e-04 -5.67730937e-03] [ 6.76567337e-04 -2.03542441e-04 5.67730937e-03] [-4.55810691e-04 1.55249823e-03 -6.70375956e-04] [ 4.55810691e-04 1.55249823e-03 6.70375956e-04] [-4.55810691e-04 1.55249823e-03 -6.70375956e-04] [ 4.55810691e-04 1.55249823e-03 6.70375956e-04] [ 4.55810691e-04 -1.55249823e-03 6.70375956e-04] [-4.55810691e-04 -1.55249823e-03 -6.70375956e-04] [ 4.55810691e-04 -1.55249823e-03 6.70375956e-04] [-4.55810691e-04 -1.55249823e-03 -6.70375956e-04] [ 5.49524574e-03 1.29093713e-03 -5.88113625e-03] [-5.49524574e-03 1.29093713e-03 5.88113625e-03] [ 5.49524574e-03 1.29093713e-03 -5.88113625e-03] [-5.49524574e-03 1.29093713e-03 5.88113625e-03] [-5.49524574e-03 -1.29093713e-03 5.88113625e-03] [ 5.49524574e-03 -1.29093713e-03 -5.88113625e-03] [-5.49524574e-03 -1.29093713e-03 5.88113625e-03] [ 5.49524574e-03 -1.29093713e-03 -5.88113625e-03] [-5.53343829e-03 4.42224795e-03 -1.16275498e-03] [ 5.53343829e-03 4.42224795e-03 1.16275498e-03] [-5.53343829e-03 4.42224795e-03 -1.16275498e-03] [ 5.53343829e-03 4.42224795e-03 1.16275498e-03] [ 5.53343829e-03 -4.42224795e-03 1.16275498e-03] [-5.53343829e-03 -4.42224795e-03 -1.16275498e-03] [ 5.53343829e-03 -4.42224795e-03 1.16275498e-03] [-5.53343829e-03 -4.42224795e-03 -1.16275498e-03] [-4.90224152e-03 5.80139598e-03 -2.95528875e-03] [ 4.90224152e-03 5.80139598e-03 2.95528875e-03] [-4.90224152e-03 5.80139598e-03 -2.95528875e-03] [ 4.90224152e-03 5.80139598e-03 2.95528875e-03] [ 4.90224152e-03 -5.80139598e-03 2.95528875e-03] [-4.90224152e-03 -5.80139598e-03 -2.95528875e-03] [ 4.90224152e-03 -5.80139598e-03 2.95528875e-03] [-4.90224152e-03 -5.80139598e-03 -2.95528875e-03] [ 3.89429744e-03 -1.88674284e-03 -2.92665753e-03] [-3.89429744e-03 -1.88674284e-03 2.92665753e-03] [ 3.89429744e-03 -1.88674284e-03 -2.92665753e-03] [-3.89429744e-03 -1.88674284e-03 2.92665753e-03] [-3.89429744e-03 1.88674284e-03 2.92665753e-03] [ 3.89429744e-03 1.88674284e-03 -2.92665753e-03] [-3.89429744e-03 1.88674284e-03 2.92665753e-03] [ 3.89429744e-03 1.88674284e-03 -2.92665753e-03] [-2.54334109e-03 -5.36809448e-04 2.86895275e-03] [ 2.54334109e-03 -5.36809448e-04 -2.86895275e-03] [-2.54334109e-03 -5.36809448e-04 2.86895275e-03] [ 2.54334109e-03 -5.36809448e-04 -2.86895275e-03] [ 2.54334109e-03 5.36809448e-04 -2.86895275e-03] [-2.54334109e-03 5.36809448e-04 2.86895275e-03] [ 2.54334109e-03 5.36809448e-04 -2.86895275e-03] [-2.54334109e-03 5.36809448e-04 2.86895275e-03] [ 4.42910907e-03 4.36367582e-03 6.40607166e-04] [-4.42910907e-03 4.36367582e-03 -6.40607166e-04] [ 4.42910907e-03 4.36367582e-03 6.40607166e-04] [-4.42910907e-03 4.36367582e-03 -6.40607166e-04] [-4.42910907e-03 -4.36367582e-03 -6.40607166e-04] [ 4.42910907e-03 -4.36367582e-03 6.40607166e-04] [-4.42910907e-03 -4.36367582e-03 -6.40607166e-04] [ 4.42910907e-03 -4.36367582e-03 6.40607166e-04] [ 2.18884276e-03 -1.56031899e-03 -2.29952501e-03] [-2.18884276e-03 -1.56031899e-03 2.29952501e-03] [ 2.18884276e-03 -1.56031899e-03 -2.29952501e-03] [-2.18884276e-03 -1.56031899e-03 2.29952501e-03] [-2.18884276e-03 1.56031899e-03 2.29952501e-03] [ 2.18884276e-03 1.56031899e-03 -2.29952501e-03] [-2.18884276e-03 1.56031899e-03 2.29952501e-03] [ 2.18884276e-03 1.56031899e-03 -2.29952501e-03] [-4.01622670e-03 5.16026687e-05 -1.94054229e-05] [ 4.01622670e-03 5.16026687e-05 1.94054229e-05] [-4.01622670e-03 5.16026687e-05 -1.94054229e-05] [ 4.01622670e-03 5.16026687e-05 1.94054229e-05] [ 4.01622670e-03 -5.16026687e-05 1.94054229e-05] [-4.01622670e-03 -5.16026687e-05 -1.94054229e-05] [ 4.01622670e-03 -5.16026687e-05 1.94054229e-05] [-4.01622670e-03 -5.16026687e-05 -1.94054229e-05] [ 1.95431335e-05 1.61214185e-03 3.38231508e-03] [-1.95431335e-05 1.61214185e-03 -3.38231508e-03] [ 1.95431335e-05 1.61214185e-03 3.38231508e-03] [-1.95431335e-05 1.61214185e-03 -3.38231508e-03] [-1.95431335e-05 -1.61214185e-03 -3.38231508e-03] [ 1.95431335e-05 -1.61214185e-03 3.38231508e-03] [-1.95431335e-05 -1.61214185e-03 -3.38231508e-03] [ 1.95431335e-05 -1.61214185e-03 3.38231508e-03] [ 3.42926284e-04 -2.06856768e-03 -5.96109724e-04] [-3.42926284e-04 -2.06856768e-03 5.96109724e-04] [ 3.42926284e-04 -2.06856768e-03 -5.96109724e-04] [-3.42926284e-04 -2.06856768e-03 5.96109724e-04] [-3.42926284e-04 2.06856768e-03 5.96109724e-04] [ 3.42926284e-04 2.06856768e-03 -5.96109724e-04] [-3.42926284e-04 2.06856768e-03 5.96109724e-04] [ 3.42926284e-04 2.06856768e-03 -5.96109724e-04] [-5.02263169e-03 -1.29155032e-02 -3.37997680e-03] [ 5.02263169e-03 -1.29155032e-02 3.37997680e-03] [-5.02263169e-03 -1.29155032e-02 -3.37997680e-03] [ 5.02263169e-03 -1.29155032e-02 3.37997680e-03] [ 5.02263169e-03 1.29155032e-02 3.37997680e-03] [-5.02263169e-03 1.29155032e-02 -3.37997680e-03] [ 5.02263169e-03 1.29155032e-02 3.37997680e-03] [-5.02263169e-03 1.29155032e-02 -3.37997680e-03] [-8.22369726e-05 -7.27373890e-03 -1.47310876e-02] [ 8.22369726e-05 -7.27373890e-03 1.47310876e-02] [-8.22369726e-05 -7.27373890e-03 -1.47310876e-02] [ 8.22369726e-05 -7.27373890e-03 1.47310876e-02] [ 8.22369726e-05 7.27373890e-03 1.47310876e-02] [-8.22369726e-05 7.27373890e-03 -1.47310876e-02] [ 8.22369726e-05 7.27373890e-03 1.47310876e-02] [-8.22369726e-05 7.27373890e-03 -1.47310876e-02] [-6.86861278e-03 5.87548091e-03 3.81809980e-03] [ 6.86861278e-03 5.87548091e-03 -3.81809980e-03] [-6.86861278e-03 5.87548091e-03 3.81809980e-03] [ 6.86861278e-03 5.87548091e-03 -3.81809980e-03] [ 6.86861278e-03 -5.87548091e-03 -3.81809980e-03] [-6.86861278e-03 -5.87548091e-03 3.81809980e-03] [ 6.86861278e-03 -5.87548091e-03 -3.81809980e-03] [-6.86861278e-03 -5.87548091e-03 3.81809980e-03] [-2.07318641e-03 6.59804308e-03 -1.78113856e-02] [ 2.07318641e-03 6.59804308e-03 1.78113856e-02] [-2.07318641e-03 6.59804308e-03 -1.78113856e-02] [ 2.07318641e-03 6.59804308e-03 1.78113856e-02] [ 2.07318641e-03 -6.59804308e-03 1.78113856e-02] [-2.07318641e-03 -6.59804308e-03 -1.78113856e-02] [ 2.07318641e-03 -6.59804308e-03 1.78113856e-02] [-2.07318641e-03 -6.59804308e-03 -1.78113856e-02]] stress = [ 2.62539550e-04 -4.51450831e-05 -5.95475873e-04 -2.74265383e-24 -6.60072280e-05 1.26610574e-23] energy per atom = -4.542403982215876 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0