element(s): ['B', 'H'] AFLOW prototype label: A2B5_mP56_14_4e_10e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2133', '1.3921071', '0.88480783', '94.8424', '0.75131996', '0.43358361', '0.86495794', '0.90536336', '0.34209043', '0.88559264', '0.72551034', '0.31625122', '0.95840092', '0.71373558', '0.43487685', '0.08321064', '0.67110175', '0.45178172', '0.74624691', '0.88344548', '0.44679013', '0.8358573', '0.93239216', '0.29781624', '0.7626213', '0.0049643249', '0.36047601', '0.98653235', '0.84320119', '0.26465652', '0.98095215', '0.62956556', '0.26341894', '0.89689566', '0.71498923', '0.3262991', '0.11182839', '0.59417315', '0.46150643', '0.11200627', '0.81371482', '0.45365691', '0.18346432', '0.754729', '0.50861258', '0.96674366'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.24868004 0.43358361 0.3837221 ] [0.09463664 0.34209043 0.209044 ] [0.27448966 0.31625122 0.31608874] [0.28626442 0.43487685 0.20305378] [0.32889825 0.45178172 0.58265134] [0.11655452 0.44679013 0.28069722] [0.06760784 0.29781624 0.30498654] [0.99503568 0.36047601 0.00850333] [0.15679881 0.26465652 0.17584666] [0.37043444 0.26341894 0.47353878] [0.28501077 0.3262991 0.17318238] [0.40582685 0.46150643 0.29382058] [0.18628518 0.45365691 0.00282086] [0.245271 0.50861258 0.27852734]] spacegroup = 14 cell = [[12.807, 0, 0], [0, 12.8259, 0], [-5.6840038865315, 0, 5.8435608851021]] ========================================= Step Time Energy fmax BFGS: 0 14:58:02 -223.066317 11.294160 BFGS: 1 14:58:02 -240.101064 9.773604 BFGS: 2 14:58:02 -253.597279 8.604573 BFGS: 3 14:58:02 -264.592665 8.506752 BFGS: 4 14:58:02 -271.943122 6.003066 BFGS: 5 14:58:03 -272.898098 6.851914 BFGS: 6 14:58:03 -271.941098 14.413789 BFGS: 7 14:58:03 -269.767330 16.465445 BFGS: 8 14:58:03 -271.744097 8.609436 BFGS: 9 14:58:03 -271.820328 18.586185 BFGS: 10 14:58:03 -271.480224 9.530269 BFGS: 11 14:58:03 -269.939328 18.691890 BFGS: 12 14:58:03 -271.640500 9.621056 BFGS: 13 14:58:03 -271.241378 13.227119 BFGS: 14 14:58:04 -270.584223 17.136220 BFGS: 15 14:58:04 -271.877477 12.659445 BFGS: 16 14:58:04 -269.335168 22.242599 BFGS: 17 14:58:04 -271.235841 7.503393 BFGS: 18 14:58:04 -274.237935 6.267870 BFGS: 19 14:58:04 -272.387118 14.750717 BFGS: 20 14:58:04 -274.034973 9.176770 BFGS: 21 14:58:05 -268.605857 18.124884 BFGS: 22 14:58:05 -273.589342 8.050681 BFGS: 23 14:58:05 -271.357025 14.545479 BFGS: 24 14:58:05 -275.169602 3.673832 BFGS: 25 14:58:05 -274.110658 8.969414 BFGS: 26 14:58:05 -275.679089 2.611167 BFGS: 27 14:58:05 -275.997224 1.942622 BFGS: 28 14:58:05 -276.732904 2.635057 BFGS: 29 14:58:05 -277.688434 4.534305 BFGS: 30 14:58:05 -278.708240 6.462696 BFGS: 31 14:58:05 -279.850005 8.056650 BFGS: 32 14:58:05 -281.178681 9.387162 BFGS: 33 14:58:05 -282.728395 10.097079 BFGS: 34 14:58:05 -284.490593 10.522294 BFGS: 35 14:58:05 -286.350586 9.811138 BFGS: 36 14:58:05 -288.037484 7.884934 BFGS: 37 14:58:05 -289.202830 7.003113 BFGS: 38 14:58:05 -289.565645 6.819849 BFGS: 39 14:58:06 -289.757460 6.375814 BFGS: 40 14:58:06 -290.385436 6.644239 BFGS: 41 14:58:06 -291.042524 7.644282 BFGS: 42 14:58:06 -291.737121 8.385424 BFGS: 43 14:58:06 -292.453677 9.240859 BFGS: 44 14:58:06 -293.743911 9.832492 BFGS: 45 14:58:06 -296.453916 10.207595 BFGS: 46 14:58:06 -298.038905 12.145124 BFGS: 47 14:58:06 -302.031781 13.181688 BFGS: 48 14:58:06 -307.716939 16.935588 BFGS: 49 14:58:06 -314.593902 21.567745 BFGS: 50 14:58:06 -321.285026 9.544723 BFGS: 51 14:58:06 -325.777516 14.287467 BFGS: 52 14:58:07 -330.991988 17.347099 BFGS: 53 14:58:07 -339.534313 26.066623 BFGS: 54 14:58:07 -348.225106 18.615226 BFGS: 55 14:58:07 -352.886001 17.079153 BFGS: 56 14:58:07 -357.076248 18.869603 BFGS: 57 14:58:07 -361.097591 25.412919 BFGS: 58 14:58:07 -364.303572 17.753712 BFGS: 59 14:58:07 -366.524913 15.549069 BFGS: 60 14:58:07 -367.517295 15.658660 BFGS: 61 14:58:07 -368.693342 12.775157 BFGS: 62 14:58:07 -369.558103 10.991928 BFGS: 63 14:58:08 -371.361483 12.091465 BFGS: 64 14:58:08 -373.006406 11.258017 BFGS: 65 14:58:08 -374.617863 12.154191 BFGS: 66 14:58:08 -376.622696 12.388101 BFGS: 67 14:58:08 -377.973589 16.233343 BFGS: 68 14:58:08 -381.078288 12.264831 BFGS: 69 14:58:08 -383.286214 11.753308 BFGS: 70 14:58:08 -384.855549 11.287221 BFGS: 71 14:58:09 -386.314723 7.708566 BFGS: 72 14:58:09 -387.545461 10.730556 BFGS: 73 14:58:09 -388.798525 12.202820 BFGS: 74 14:58:09 -390.091098 13.623191 BFGS: 75 14:58:09 -391.392214 14.794572 BFGS: 76 14:58:09 -392.373885 15.241343 BFGS: 77 14:58:09 -394.198019 16.694431 BFGS: 78 14:58:09 -395.257304 22.720483 BFGS: 79 14:58:09 -398.052271 22.108028 BFGS: 80 14:58:09 -400.551897 21.489673 BFGS: 81 14:58:09 -402.648858 19.855777 BFGS: 82 14:58:09 -404.521534 19.095410 BFGS: 83 14:58:09 -406.215993 18.642589 BFGS: 84 14:58:09 -408.445331 18.837078 BFGS: 85 14:58:10 -410.791184 22.809453 BFGS: 86 14:58:10 -413.409131 26.748693 BFGS: 87 14:58:10 -415.419212 31.359910 BFGS: 88 14:58:10 -417.039261 25.271940 BFGS: 89 14:58:10 -418.937154 28.569380 BFGS: 90 14:58:10 -421.532712 27.397946 BFGS: 91 14:58:10 -424.856280 28.764394 BFGS: 92 14:58:10 -427.597098 28.586204 BFGS: 93 14:58:10 -430.135585 26.554694 BFGS: 94 14:58:10 -433.320656 27.587275 BFGS: 95 14:58:10 -436.519394 22.979648 BFGS: 96 14:58:10 -439.371486 21.446410 BFGS: 97 14:58:11 -442.204634 20.219745 BFGS: 98 14:58:11 -445.392992 23.591240 BFGS: 99 14:58:11 -447.577133 24.665767 BFGS: 100 14:58:11 -451.035832 23.660707 BFGS: 101 14:58:11 -454.118399 21.281424 BFGS: 102 14:58:11 -457.705764 21.042514 BFGS: 103 14:58:12 -460.694674 18.491178 BFGS: 104 14:58:12 -462.671849 18.359140 BFGS: 105 14:58:12 -464.629317 17.609681 BFGS: 106 14:58:12 -466.472255 18.168031 BFGS: 107 14:58:12 -468.628093 18.553122 BFGS: 108 14:58:13 -470.882300 19.854421 BFGS: 109 14:58:13 -475.958783 24.398844 BFGS: 110 14:58:13 -479.429182 28.281322 BFGS: 111 14:58:13 -481.266311 28.649934 BFGS: 112 14:58:13 -483.486075 24.612808 BFGS: 113 14:58:14 -485.047929 24.096406 BFGS: 114 14:58:14 -487.620955 23.357803 BFGS: 115 14:58:14 -490.326032 21.800152 BFGS: 116 14:58:14 -492.674538 23.584748 BFGS: 117 14:58:14 -493.103908 25.068148 BFGS: 118 14:58:15 -494.758084 23.996596 BFGS: 119 14:58:15 -495.478890 81.724913 BFGS: 120 14:58:15 -497.193981 34.794368 BFGS: 121 14:58:16 -501.809052 22.886177 BFGS: 122 14:58:16 -503.605209 21.276305 BFGS: 123 14:58:16 -505.253730 21.265236 BFGS: 124 14:58:16 -506.740592 20.420990 BFGS: 125 14:58:17 -508.025822 19.412931 BFGS: 126 14:58:17 -509.204587 18.445254 BFGS: 127 14:58:17 -510.316796 17.827571 BFGS: 128 14:58:18 -511.464791 17.378895 BFGS: 129 14:58:18 -512.596642 17.185290 BFGS: 130 14:58:18 -514.157492 16.953177 BFGS: 131 14:58:18 -515.759398 20.212428 BFGS: 132 14:58:19 -517.489277 22.958724 BFGS: 133 14:58:19 -519.458111 25.633559 BFGS: 134 14:58:19 -521.672002 27.345510 BFGS: 135 14:58:19 -523.914510 29.184314 BFGS: 136 14:58:19 -525.644813 29.152172 BFGS: 137 14:58:19 -526.889090 26.792781 BFGS: 138 14:58:20 -528.122620 24.819879 BFGS: 139 14:58:20 -529.375989 24.017488 BFGS: 140 14:58:20 -530.624184 23.584915 BFGS: 141 14:58:20 -531.834929 23.336673 BFGS: 142 14:58:20 -533.022405 23.075918 BFGS: 143 14:58:20 -534.206111 22.807106 BFGS: 144 14:58:20 -535.408700 22.992229 BFGS: 145 14:58:20 -536.641050 23.608225 BFGS: 146 14:58:20 -537.916626 23.612320 BFGS: 147 14:58:20 -539.238575 23.108655 BFGS: 148 14:58:21 -540.616804 23.395363 BFGS: 149 14:58:21 -542.041639 25.851602 BFGS: 150 14:58:21 -543.517997 28.995242 BFGS: 151 14:58:21 -545.023250 32.315926 BFGS: 152 14:58:21 -546.499885 35.792086 BFGS: 153 14:58:21 -548.167491 40.272835 BFGS: 154 14:58:22 -549.757630 47.371865 BFGS: 155 14:58:22 -553.126675 48.908436 BFGS: 156 14:58:22 -557.915438 50.321433 BFGS: 157 14:58:23 -561.374095 51.856738 BFGS: 158 14:58:23 -566.398722 51.858378 BFGS: 159 14:58:23 -572.524039 53.257417 BFGS: 160 14:58:23 -581.022700 55.698392 BFGS: 161 14:58:24 -583.985876 50.158975 BFGS: 162 14:58:24 -587.668455 45.690317 BFGS: 163 14:58:24 -591.291869 42.817118 BFGS: 164 14:58:24 -594.757403 40.556011 BFGS: 165 14:58:24 -598.243137 38.178216 BFGS: 166 14:58:24 -601.551655 36.253957 BFGS: 167 14:58:24 -604.958556 36.134683 BFGS: 168 14:58:24 -608.468975 35.565338 BFGS: 169 14:58:25 -611.921578 34.453017 BFGS: 170 14:58:25 -615.179123 32.650973 BFGS: 171 14:58:25 -618.214242 29.970646 BFGS: 172 14:58:26 -620.973468 26.639872 BFGS: 173 14:58:26 -623.392212 23.236256 BFGS: 174 14:58:26 -625.568373 21.447547 BFGS: 175 14:58:26 -627.391649 20.351304 BFGS: 176 14:58:26 -629.083381 19.905623 BFGS: 177 14:58:27 -630.522086 19.756522 BFGS: 178 14:58:27 -631.902829 20.621526 BFGS: 179 14:58:27 -633.231410 20.671841 BFGS: 180 14:58:27 -634.510683 21.452210 BFGS: 181 14:58:28 -635.790254 21.014913 BFGS: 182 14:58:28 -636.970155 20.921353 BFGS: 183 14:58:29 -638.088224 20.241458 BFGS: 184 14:58:29 -639.125827 19.578760 BFGS: 185 14:58:29 -640.127317 19.035951 BFGS: 186 14:58:30 -641.115995 19.532111 BFGS: 187 14:58:30 -642.101740 20.292971 BFGS: 188 14:58:30 -643.083004 21.012425 BFGS: 189 14:58:31 -644.049169 21.693160 BFGS: 190 14:58:31 -644.976988 22.331226 BFGS: 191 14:58:32 -645.823833 22.923132 BFGS: 192 14:58:32 -646.546853 23.447609 BFGS: 193 14:58:32 -647.225369 23.855623 BFGS: 194 14:58:33 -648.048721 24.050360 BFGS: 195 14:58:33 -648.962951 24.042673 BFGS: 196 14:58:33 -649.825072 23.848075 BFGS: 197 14:58:34 -650.653132 23.515204 BFGS: 198 14:58:34 -651.388239 23.219137 BFGS: 199 14:58:34 -652.105896 22.875813 BFGS: 200 14:58:35 -652.753195 22.607834 BFGS: 201 14:58:35 -653.397792 22.326148 BFGS: 202 14:58:35 -654.026871 22.058114 BFGS: 203 14:58:36 -654.655039 21.772584 BFGS: 204 14:58:36 -655.277851 21.474616 BFGS: 205 14:58:36 -655.897915 21.150442 BFGS: 206 14:58:36 -656.510669 20.803220 BFGS: 207 14:58:36 -657.117677 20.423429 BFGS: 208 14:58:37 -657.714759 20.020051 BFGS: 209 14:58:37 -658.304255 19.587770 BFGS: 210 14:58:37 -658.883463 19.149158 BFGS: 211 14:58:38 -659.462588 18.837010 BFGS: 212 14:58:38 -660.043321 20.156766 BFGS: 213 14:58:38 -660.652878 21.287404 BFGS: 214 14:58:38 -661.284830 22.305281 BFGS: 215 14:58:39 -661.994581 22.929749 BFGS: 216 14:58:39 -662.720488 23.414929 BFGS: 217 14:58:40 -663.589026 23.375087 BFGS: 218 14:58:40 -664.459793 23.408357 BFGS: 219 14:58:40 -665.437834 23.812672 BFGS: 220 14:58:41 -666.435996 24.049236 BFGS: 221 14:58:41 -667.481141 24.230494 BFGS: 222 14:58:41 -668.562960 24.311219 BFGS: 223 14:58:41 -669.675401 24.348790 BFGS: 224 14:58:42 -670.841263 24.258411 BFGS: 225 14:58:42 -672.038787 24.098442 BFGS: 226 14:58:43 -673.322575 23.887510 BFGS: 227 14:58:43 -674.637823 24.712802 BFGS: 228 14:58:44 -676.071612 25.718913 BFGS: 229 14:58:44 -677.463359 25.588550 BFGS: 230 14:58:45 -679.005633 26.059481 BFGS: 231 14:58:45 -680.443746 24.970808 BFGS: 232 14:58:45 -681.977544 24.249245 BFGS: 233 14:58:46 -683.451894 22.553394 BFGS: 234 14:58:46 -684.942613 21.992082 BFGS: 235 14:58:46 -686.381442 22.043653 BFGS: 236 14:58:46 -687.796663 22.089235 BFGS: 237 14:58:47 -689.149753 22.142808 BFGS: 238 14:58:47 -690.468000 22.168034 BFGS: 239 14:58:47 -691.717423 22.179295 BFGS: 240 14:58:47 -692.939043 22.145589 BFGS: 241 14:58:47 -694.085732 22.104085 BFGS: 242 14:58:47 -695.224630 22.013070 BFGS: 243 14:58:47 -696.278915 21.938636 BFGS: 244 14:58:47 -697.348028 21.810968 BFGS: 245 14:58:48 -698.346830 21.719940 BFGS: 246 14:58:48 -699.354901 21.584112 BFGS: 247 14:58:48 -700.331321 21.498000 BFGS: 248 14:58:48 -701.304573 21.357803 BFGS: 249 14:58:48 -702.274963 21.268991 BFGS: 250 14:58:48 -703.250300 21.115652 BFGS: 251 14:58:48 -704.225842 21.021121 BFGS: 252 14:58:48 -705.227601 20.843620 BFGS: 253 14:58:49 -706.229731 20.713230 BFGS: 254 14:58:49 -707.272125 20.521765 BFGS: 255 14:58:49 -708.327725 20.340274 BFGS: 256 14:58:49 -709.424372 20.121427 BFGS: 257 14:58:49 -710.545537 19.886372 BFGS: 258 14:58:49 -711.672101 19.622003 BFGS: 259 14:58:49 -712.784054 19.326460 BFGS: 260 14:58:49 -713.889305 19.000438 BFGS: 261 14:58:49 -714.970521 18.617623 BFGS: 262 14:58:49 -716.041710 18.221093 BFGS: 263 14:58:49 -717.086973 17.874559 BFGS: 264 14:58:49 -718.123130 17.602174 BFGS: 265 14:58:50 -719.135103 17.689070 BFGS: 266 14:58:50 -720.138057 17.493397 BFGS: 267 14:58:50 -721.120096 17.656514 BFGS: 268 14:58:50 -722.089841 17.600710 BFGS: 269 14:58:50 -723.040401 17.844322 BFGS: 270 14:58:50 -723.977586 17.939071 BFGS: 271 14:58:50 -724.894244 18.304697 BFGS: 272 14:58:50 -725.799382 18.548153 BFGS: 273 14:58:51 -726.683529 19.068084 BFGS: 274 14:58:51 -727.559368 19.467108 BFGS: 275 14:58:51 -728.416006 20.151274 BFGS: 276 14:58:51 -729.266743 20.709862 BFGS: 277 14:58:51 -730.101892 21.548223 BFGS: 278 14:58:51 -730.930706 22.253694 BFGS: 279 14:58:52 -731.745692 23.166354 BFGS: 280 14:58:52 -732.550375 23.928382 BFGS: 281 14:58:52 -733.342586 24.776039 BFGS: 282 14:58:52 -734.105083 25.405712 BFGS: 283 14:58:52 -734.812651 25.848199 BFGS: 284 14:58:52 -735.424019 26.123684 BFGS: 285 14:58:52 -736.025902 26.012726 BFGS: 286 14:58:53 -736.552833 26.092868 BFGS: 287 14:58:53 -737.091174 25.619838 BFGS: 288 14:58:53 -737.572629 25.558917 BFGS: 289 14:58:53 -738.055685 25.033214 BFGS: 290 14:58:54 -738.506169 24.804426 BFGS: 291 14:58:54 -738.945644 24.312960 BFGS: 292 14:58:54 -739.364225 23.999414 BFGS: 293 14:58:54 -739.767382 23.538923 BFGS: 294 14:58:54 -740.155005 23.207851 BFGS: 295 14:58:54 -740.528817 22.773592 BFGS: 296 14:58:54 -740.891044 22.449197 BFGS: 297 14:58:54 -741.242368 22.036811 BFGS: 298 14:58:55 -741.585986 21.726693 BFGS: 299 14:58:55 -741.922127 21.330451 BFGS: 300 14:58:55 -742.253976 21.027758 BFGS: 301 14:58:55 -742.581646 20.640973 BFGS: 302 14:58:55 -742.908128 20.334591 BFGS: 303 14:58:55 -743.233138 19.950095 BFGS: 304 14:58:55 -743.559172 19.729017 BFGS: 305 14:58:55 -743.885677 19.882754 BFGS: 306 14:58:56 -744.217944 20.036945 BFGS: 307 14:58:56 -744.558636 20.193718 BFGS: 308 14:58:56 -744.912381 20.354605 BFGS: 309 14:58:56 -745.282603 20.524230 BFGS: 310 14:58:56 -745.674193 20.702855 BFGS: 311 14:58:56 -746.091861 20.896755 BFGS: 312 14:58:56 -746.542928 21.105626 BFGS: 313 14:58:56 -747.034326 21.338131 BFGS: 314 14:58:57 -747.574672 21.590812 BFGS: 315 14:58:57 -748.174117 22.183624 BFGS: 316 14:58:57 -748.839438 23.706950 BFGS: 317 14:58:58 -749.567768 24.888857 BFGS: 318 14:58:58 -750.334399 26.581046 BFGS: 319 14:58:58 -751.087827 28.178647 BFGS: 320 14:58:59 -751.776293 30.037978 BFGS: 321 14:58:59 -752.416273 29.577450 BFGS: 322 14:58:59 -752.958087 28.146191 BFGS: 323 14:58:59 -753.431803 26.258476 BFGS: 324 14:58:59 -753.869450 25.389494 BFGS: 325 14:59:00 -754.285105 24.474128 BFGS: 326 14:59:00 -754.664111 24.501086 BFGS: 327 14:59:00 -755.031006 24.485144 BFGS: 328 14:59:00 -755.383495 24.458655 BFGS: 329 14:59:01 -755.735797 24.411205 BFGS: 330 14:59:01 -756.084019 24.364256 BFGS: 331 14:59:01 -756.434772 24.309988 BFGS: 332 14:59:02 -756.784333 24.260557 BFGS: 333 14:59:02 -757.135172 24.212290 BFGS: 334 14:59:02 -757.484884 24.172438 BFGS: 335 14:59:02 -757.835073 24.138027 BFGS: 336 14:59:03 -758.184429 24.114562 BFGS: 337 14:59:03 -758.534984 24.099031 BFGS: 338 14:59:03 -758.886258 24.096555 BFGS: 339 14:59:04 -759.240843 24.104165 BFGS: 340 14:59:04 -759.598718 24.127446 BFGS: 341 14:59:04 -759.962751 24.164444 BFGS: 342 14:59:04 -760.332629 24.221712 BFGS: 343 14:59:04 -760.710273 24.297739 BFGS: 344 14:59:05 -761.094557 24.391854 BFGS: 345 14:59:05 -761.483146 24.490419 BFGS: 346 14:59:05 -761.871172 24.585463 BFGS: 347 14:59:05 -762.255845 24.671037 BFGS: 348 14:59:05 -762.636508 24.746719 BFGS: 349 14:59:06 -763.012136 24.813229 BFGS: 350 14:59:06 -763.383631 24.871472 BFGS: 351 14:59:06 -763.750841 24.924636 BFGS: 352 14:59:06 -764.115476 24.972879 BFGS: 353 14:59:07 -764.477228 25.020568 BFGS: 354 14:59:07 -764.837649 25.066581 BFGS: 355 14:59:07 -765.194724 25.117044 BFGS: 356 14:59:07 -765.552710 25.165070 BFGS: 357 14:59:07 -765.919694 25.211702 BFGS: 358 14:59:08 -766.285158 25.254423 BFGS: 359 14:59:08 -766.647046 25.298212 BFGS: 360 14:59:08 -767.010885 25.334249 BFGS: 361 14:59:08 -767.377175 25.369933 BFGS: 362 14:59:08 -767.732363 25.409993 BFGS: 363 14:59:09 -768.129124 25.414315 BFGS: 364 14:59:09 -768.516349 25.423374 BFGS: 365 14:59:09 -768.903334 25.424793 BFGS: 366 14:59:09 -769.290289 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-1482.697768 16.955031 BFGS: 1879 15:04:50 -1482.798747 16.938719 BFGS: 1880 15:04:51 -1482.848304 16.853449 BFGS: 1881 15:04:51 -1482.916783 16.394857 BFGS: 1882 15:04:52 -1483.002940 15.903384 BFGS: 1883 15:04:52 -1483.248930 14.689568 BFGS: 1884 15:04:53 -1483.704744 13.083960 BFGS: 1885 15:04:53 -1484.702414 11.769698 BFGS: 1886 15:04:53 -1485.827427 12.022330 BFGS: 1887 15:04:54 -1488.025098 12.003416 BFGS: 1888 15:04:54 -1489.577136 11.854506 BFGS: 1889 15:04:55 -1490.704112 11.636256 BFGS: 1890 15:04:55 -1491.666622 11.459395 BFGS: 1891 15:04:56 -1492.503288 11.282819 BFGS: 1892 15:04:56 -1493.326163 11.125876 BFGS: 1893 15:04:57 -1494.048737 10.989475 BFGS: 1894 15:04:57 -1494.787743 10.863968 BFGS: 1895 15:04:58 -1495.443069 10.766217 BFGS: 1896 15:04:58 -1496.104619 10.680428 BFGS: 1897 15:04:59 -1496.706338 10.620869 BFGS: 1898 15:04:59 -1497.309949 10.575663 BFGS: 1899 15:04:59 -1497.855285 10.557338 BFGS: 1900 15:05:00 -1498.403125 10.554701 BFGS: 1901 15:05:00 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15:05:31 -1518.049211 10.628624 BFGS: 1972 15:05:32 -1518.107934 9.843625 BFGS: 1973 15:05:32 -1518.143277 9.132854 BFGS: 1974 15:05:33 -1518.158347 8.808686 BFGS: 1975 15:05:33 -1518.169345 8.731341 BFGS: 1976 15:05:34 -1518.177488 8.761452 BFGS: 1977 15:05:34 -1518.185989 8.788533 BFGS: 1978 15:05:35 -1518.193865 8.801366 BFGS: 1979 15:05:35 -1518.201509 8.795345 BFGS: 1980 15:05:36 -1518.211553 8.769562 BFGS: 1981 15:05:36 -1518.227914 8.718390 BFGS: 1982 15:05:36 -1518.257926 8.629554 BFGS: 1983 15:05:37 -1518.316444 8.601088 BFGS: 1984 15:05:37 -1518.435932 8.659367 BFGS: 1985 15:05:38 -1518.690110 8.733101 BFGS: 1986 15:05:38 -1519.149766 9.768638 BFGS: 1987 15:05:39 -1519.703643 10.466603 BFGS: 1988 15:05:39 -1520.361432 10.867025 BFGS: 1989 15:05:39 -1521.098939 11.065417 BFGS: 1990 15:05:40 -1521.911433 11.102411 BFGS: 1991 15:05:40 -1522.762091 11.058569 BFGS: 1992 15:05:41 -1523.611811 10.985462 BFGS: 1993 15:05:41 -1524.305314 11.055986 BFGS: 1994 15:05:42 -1524.440662 11.061810 BFGS: 1995 15:05:42 -1524.554544 11.114288 BFGS: 1996 15:05:42 -1524.578940 10.961180 BFGS: 1997 15:05:43 -1524.596212 10.790584 BFGS: 1998 15:05:43 -1524.613248 10.599694 BFGS: 1999 15:05:44 -1524.647712 9.991898 BFGS: 2000 15:05:44 -1524.871059 7.814999 BFGS: 2001 15:05:45 -1525.685576 7.699228 BFGS: 2002 15:05:45 -1527.362163 7.630893 BFGS: 2003 15:05:45 -1529.697569 7.782161 BFGS: 2004 15:05:46 -1531.017632 13.083339 BFGS: 2005 15:05:46 -1532.775700 8.934037 BFGS: 2006 15:05:47 -1534.204806 8.798857 BFGS: 2007 15:05:47 -1535.485761 9.164623 BFGS: 2008 15:05:48 -1536.041067 8.978641 BFGS: 2009 15:05:48 -1536.363999 9.023401 BFGS: 2010 15:05:48 -1536.640676 8.806805 BFGS: 2011 15:05:49 -1536.903171 8.725275 BFGS: 2012 15:05:49 -1537.128351 8.513685 BFGS: 2013 15:05:50 -1537.337655 8.452316 BFGS: 2014 15:05:50 -1537.530093 8.350803 BFGS: 2015 15:05:50 -1537.720983 8.394047 BFGS: 2016 15:05:51 -1537.909085 8.401784 BFGS: 2017 15:05:51 -1538.123727 8.449645 BFGS: 2018 15:05:52 -1538.311065 8.363052 BFGS: 2019 15:05:52 -1538.477998 8.184586 BFGS: 2020 15:05:53 -1538.600414 8.310098 BFGS: 2021 15:05:53 -1538.662850 8.470498 BFGS: 2022 15:05:53 -1538.697744 8.483916 BFGS: 2023 15:05:54 -1538.740874 8.480257 BFGS: 2024 15:05:54 -1538.772078 8.426539 BFGS: 2025 15:05:55 -1538.806779 8.577943 BFGS: 2026 15:05:55 -1538.873010 8.848468 BFGS: 2027 15:05:56 -1538.907289 8.324312 BFGS: 2028 15:05:56 -1539.100125 8.189445 BFGS: 2029 15:05:56 -1539.542765 7.951372 BFGS: 2030 15:05:57 -1539.400705 9.191393 BFGS: 2031 15:05:57 -1540.415756 7.361692 BFGS: 2032 15:05:58 -1540.994152 6.975064 BFGS: 2033 15:05:58 -1541.241155 7.100684 BFGS: 2034 15:05:59 -1541.401444 7.083354 BFGS: 2035 15:05:59 -1541.575513 7.560990 BFGS: 2036 15:06:00 -1541.757859 7.585577 BFGS: 2037 15:06:00 -1541.946559 7.779730 BFGS: 2038 15:06:00 -1542.139447 7.684167 BFGS: 2039 15:06:01 -1542.328970 7.686603 BFGS: 2040 15:06:01 -1542.527498 7.841610 BFGS: 2041 15:06:02 -1542.722769 6.995710 BFGS: 2042 15:06:02 -1542.934858 7.695915 BFGS: 2043 15:06:03 -1543.178974 7.242205 BFGS: 2044 15:06:03 -1543.315150 6.451075 BFGS: 2045 15:06:04 -1543.389996 5.877874 BFGS: 2046 15:06:04 -1543.426661 6.047227 BFGS: 2047 15:06:04 -1543.462274 5.870815 BFGS: 2048 15:06:05 -1543.486300 5.775837 BFGS: 2049 15:06:05 -1543.495163 5.695957 BFGS: 2050 15:06:06 -1543.502699 5.792647 BFGS: 2051 15:06:06 -1543.507101 5.808208 BFGS: 2052 15:06:07 -1543.510623 5.925198 BFGS: 2053 15:06:07 -1543.512706 5.929294 BFGS: 2054 15:06:08 -1543.514009 5.961340 BFGS: 2055 15:06:08 -1543.514971 5.933359 BFGS: 2056 15:06:09 -1543.516100 5.926419 BFGS: 2057 15:06:09 -1543.517797 5.932738 BFGS: 2058 15:06:10 -1543.519188 5.962102 BFGS: 2059 15:06:10 -1543.519948 6.018413 BFGS: 2060 15:06:11 -1543.520379 6.049722 BFGS: 2061 15:06:11 -1543.520685 6.087390 BFGS: 2062 15:06:12 -1543.520911 6.098911 BFGS: 2063 15:06:12 -1543.521063 6.112844 BFGS: 2064 15:06:13 -1543.521160 6.105901 BFGS: 2065 15:06:13 -1543.521225 6.104267 BFGS: 2066 15:06:14 -1543.521277 6.094506 BFGS: 2067 15:06:14 -1543.521316 6.088552 BFGS: 2068 15:06:14 -1543.521343 6.078000 BFGS: 2069 15:06:15 -1543.521356 6.077431 BFGS: 2070 15:06:15 -1543.521366 6.073830 BFGS: 2071 15:06:16 -1543.521369 6.072643 BFGS: 2072 15:06:16 -1543.521373 6.067875 BFGS: 2073 15:06:17 -1543.521375 6.066391 BFGS: 2074 15:06:17 -1543.521383 6.060114 BFGS: 2075 15:06:18 -1543.521395 6.053860 BFGS: 2076 15:06:18 -1543.521430 6.042141 BFGS: 2077 15:06:19 -1543.521508 6.025763 BFGS: 2078 15:06:19 -1543.521699 6.000373 BFGS: 2079 15:06:19 -1543.522149 5.964019 BFGS: 2080 15:06:20 -1543.523228 5.912154 BFGS: 2081 15:06:20 -1543.525798 5.840477 BFGS: 2082 15:06:21 -1543.531955 5.741412 BFGS: 2083 15:06:21 -1543.546652 5.605133 BFGS: 2084 15:06:22 -1543.582606 5.401653 BFGS: 2085 15:06:22 -1543.668872 5.090244 BFGS: 2086 15:06:23 -1543.867630 5.344562 BFGS: 2087 15:06:23 -1544.294595 5.287320 BFGS: 2088 15:06:24 -1544.804041 4.681545 BFGS: 2089 15:06:24 -1545.379608 4.241783 BFGS: 2090 15:06:24 -1545.944786 3.136279 BFGS: 2091 15:06:25 -1546.274666 2.799093 BFGS: 2092 15:06:25 -1546.305914 2.876977 BFGS: 2093 15:06:26 -1546.313565 2.908936 BFGS: 2094 15:06:26 -1546.314548 2.917149 BFGS: 2095 15:06:27 -1546.315896 2.954577 BFGS: 2096 15:06:27 -1546.316333 2.980380 BFGS: 2097 15:06:28 -1546.318043 3.072721 BFGS: 2098 15:06:28 -1546.320768 3.168672 BFGS: 2099 15:06:28 -1546.328817 3.339647 BFGS: 2100 15:06:29 -1546.347938 3.576235 BFGS: 2101 15:06:29 -1546.395194 3.864864 BFGS: 2102 15:06:30 -1546.501996 4.100256 BFGS: 2103 15:06:30 -1546.700857 3.952274 BFGS: 2104 15:06:31 -1546.953747 3.000648 BFGS: 2105 15:06:31 -1547.121728 1.508177 BFGS: 2106 15:06:32 -1547.157230 1.025257 BFGS: 2107 15:06:32 -1547.160343 0.888402 BFGS: 2108 15:06:33 -1547.160825 0.815514 BFGS: 2109 15:06:33 -1547.161045 0.774002 BFGS: 2110 15:06:33 -1547.161161 0.749485 BFGS: 2111 15:06:34 -1547.161210 0.747842 BFGS: 2112 15:06:34 -1547.161236 0.751172 BFGS: 2113 15:06:35 -1547.161239 0.751751 BFGS: 2114 15:06:35 -1547.161245 0.762667 BFGS: 2115 15:06:36 -1547.161248 0.765439 BFGS: 2116 15:06:36 -1547.161261 0.776115 BFGS: 2117 15:06:37 -1547.161286 0.787482 BFGS: 2118 15:06:37 -1547.161355 0.807764 BFGS: 2119 15:06:38 -1547.161526 0.837764 BFGS: 2120 15:06:38 -1547.161976 0.886532 BFGS: 2121 15:06:38 -1547.163144 0.962752 BFGS: 2122 15:06:39 -1547.166167 1.082821 BFGS: 2123 15:06:39 -1547.173476 1.246893 BFGS: 2124 15:06:40 -1547.192691 1.490333 BFGS: 2125 15:06:40 -1547.232147 1.692561 BFGS: 2126 15:06:41 -1547.295619 1.592025 BFGS: 2127 15:06:41 -1547.367562 0.986649 BFGS: 2128 15:06:42 -1547.396544 0.581595 BFGS: 2129 15:06:42 -1547.399461 0.452657 BFGS: 2130 15:06:43 -1547.399579 0.430431 BFGS: 2131 15:06:43 -1547.399589 0.427055 BFGS: 2132 15:06:44 -1547.399593 0.429213 BFGS: 2133 15:06:44 -1547.399595 0.431828 BFGS: 2134 15:06:45 -1547.399596 0.432428 BFGS: 2135 15:06:45 -1547.399597 0.433476 BFGS: 2136 15:06:46 -1547.399599 0.434411 BFGS: 2137 15:06:46 -1547.399603 0.436224 BFGS: 2138 15:06:47 -1547.399613 0.438642 BFGS: 2139 15:06:47 -1547.399641 0.442358 BFGS: 2140 15:06:48 -1547.399710 0.447947 BFGS: 2141 15:06:48 -1547.399892 0.455813 BFGS: 2142 15:06:49 -1547.400355 0.475552 BFGS: 2143 15:06:49 -1547.401514 0.519521 BFGS: 2144 15:06:50 -1547.404207 0.570690 BFGS: 2145 15:06:50 -1547.409529 0.584917 BFGS: 2146 15:06:51 -1547.416940 0.468755 BFGS: 2147 15:06:51 -1547.422373 0.213084 BFGS: 2148 15:06:52 -1547.423807 0.156505 BFGS: 2149 15:06:52 -1547.423938 0.143680 BFGS: 2150 15:06:53 -1547.423943 0.142855 BFGS: 2151 15:06:53 -1547.423944 0.143528 BFGS: 2152 15:06:54 -1547.423944 0.145074 BFGS: 2153 15:06:54 -1547.423944 0.145498 BFGS: 2154 15:06:55 -1547.423945 0.146280 BFGS: 2155 15:06:55 -1547.423945 0.146444 BFGS: 2156 15:06:56 -1547.423945 0.147185 BFGS: 2157 15:06:56 -1547.423946 0.148039 BFGS: 2158 15:06:57 -1547.423948 0.149571 BFGS: 2159 15:06:57 -1547.423954 0.151830 BFGS: 2160 15:06:58 -1547.423969 0.155300 BFGS: 2161 15:06:58 -1547.424008 0.160153 BFGS: 2162 15:06:59 -1547.424108 0.166071 BFGS: 2163 15:06:59 -1547.424353 0.170323 BFGS: 2164 15:07:00 -1547.424895 0.164182 BFGS: 2165 15:07:00 -1547.425843 0.143394 BFGS: 2166 15:07:01 -1547.426861 0.098062 BFGS: 2167 15:07:01 -1547.427353 0.034308 BFGS: 2168 15:07:02 -1547.427438 0.004197 BFGS: 2169 15:07:02 -1547.427443 0.000724 BFGS: 2170 15:07:03 -1547.427443 0.000092 BFGS: 2171 15:07:03 -1547.427443 0.000034 BFGS: 2172 15:07:04 -1547.427443 0.000014 BFGS: 2173 15:07:04 -1547.427443 0.000001 BFGS: 2174 15:07:04 -1547.427443 0.000000 BFGS: 2175 15:07:05 -1547.427443 0.000000 BFGS: 2176 15:07:05 -1547.427443 0.000000 BFGS: 2177 15:07:06 -1547.427443 0.000000 BFGS: 2178 15:07:06 -1547.427443 0.000000 Minimization converged after 2178 steps. Maximum force component: 1.1795778256099744e-08 eV/Angstrom Maximum stress component: 1.08126922054719e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.77465198 0.57538617 0.09855906] [0.22534802 0.07538617 0.40144094] [0.22534802 0.42461383 0.90144094] [0.77465198 0.92461383 0.59855906] [0.44484824 0.62438468 0.9796753 ] [0.55515176 0.12438468 0.5203247 ] [0.55515176 0.37561532 0.0203247 ] [0.44484824 0.87561532 0.4796753 ] [0.1354581 0.30166102 0.11783967] [0.8645419 0.80166102 0.38216033] [0.8645419 0.69833898 0.88216033] [0.1354581 0.19833898 0.61783967] [0.22264365 0.6340979 0.06734587] [0.77735635 0.1340979 0.43265413] [0.77735635 0.3659021 0.93265413] [0.22264365 0.8659021 0.56734587] [0.30541005 0.44912512 0.43965759] [0.69458995 0.94912512 0.06034241] [0.69458995 0.55087488 0.56034241] [0.30541005 0.05087488 0.93965759] [0.25921844 0.59968611 0.44073336] [0.74078156 0.09968611 0.05926664] [0.74078156 0.40031389 0.55926664] [0.25921844 0.90031389 0.94073336] [0.16843877 0.48363551 0.50201395] [0.83156123 0.98363551 0.99798605] [0.83156123 0.51636449 0.49798605] [0.16843877 0.01636449 0.00201395] [0.92964314 0.46034302 0.88536576] [0.07035686 0.96034302 0.61463424] [0.07035686 0.53965698 0.11463424] [0.92964314 0.03965698 0.38536576] [0.09689396 0.46593121 0.2457965 ] [0.90310604 0.96593121 0.2542035 ] [0.90310604 0.53406879 0.7542035 ] [0.09689396 0.03406879 0.7457965 ] [0.40523473 0.47821072 0.42677997] [0.59476527 0.97821072 0.07322003] [0.59476527 0.52178928 0.57322003] [0.40523473 0.02178928 0.92677997] [0.13843382 0.4823999 0.08746456] [0.86156618 0.9823999 0.41253544] [0.86156618 0.5176001 0.91253544] [0.13843382 0.0176001 0.58746456] [0.32031663 0.53483179 0.4223168 ] [0.67968337 0.03483179 0.0776832 ] [0.67968337 0.46516821 0.5776832 ] [0.32031663 0.96516821 0.9223168 ] [0.08478229 0.55377778 0.29349029] [0.91521771 0.05377778 0.20650971] [0.91521771 0.44622222 0.70650971] [0.08478229 0.94622222 0.79349029] [0.31750519 0.51461463 0.57627525] [0.68249481 0.01461463 0.92372475] [0.68249481 0.48538537 0.42372475] [0.31750519 0.98538537 0.07627525]] cellpar = Cell([[5.761658516168813, 2.9209677503641875e-17, -0.4816396954660361], [4.2897294918244565e-18, 6.613650739637692, -3.843596796955779e-17], [-3.325305221197709, -1.771412904764459e-17, 1.7538952835046755]]) forces = [[ 5.62631881e-09 8.37228258e-09 -3.00926162e-09] [-5.62631881e-09 8.37228258e-09 3.00926162e-09] [-5.62631881e-09 -8.37228258e-09 3.00926162e-09] [ 5.62631881e-09 -8.37228258e-09 -3.00926162e-09] [-1.03857838e-08 7.96104034e-09 9.11966746e-10] [ 1.03857838e-08 7.96104034e-09 -9.11966746e-10] [ 1.03857838e-08 -7.96104034e-09 -9.11966746e-10] [-1.03857838e-08 -7.96104034e-09 9.11966746e-10] [ 7.31947479e-10 -7.74531636e-09 1.88107053e-09] [-7.31947479e-10 -7.74531636e-09 -1.88107053e-09] [-7.31947479e-10 7.74531636e-09 -1.88107053e-09] [ 7.31947479e-10 7.74531636e-09 1.88107053e-09] [ 6.87792388e-09 7.71416176e-10 -3.55688900e-09] [-6.87792388e-09 7.71416176e-10 3.55688900e-09] [-6.87792388e-09 -7.71416176e-10 3.55688900e-09] [ 6.87792388e-09 -7.71416176e-10 -3.55688900e-09] [ 6.03959016e-10 -5.16479515e-09 4.96437521e-09] [-6.03959016e-10 -5.16479515e-09 -4.96437521e-09] [-6.03959016e-10 5.16479515e-09 -4.96437521e-09] [ 6.03959016e-10 5.16479515e-09 4.96437521e-09] [-3.74777577e-09 1.84752945e-09 2.48205271e-09] [ 3.74777577e-09 1.84752945e-09 -2.48205271e-09] [ 3.74777577e-09 -1.84752945e-09 -2.48205271e-09] [-3.74777577e-09 -1.84752945e-09 2.48205271e-09] [-2.23506077e-09 -2.82354389e-09 1.71542471e-09] [ 2.23506077e-09 -2.82354389e-09 -1.71542471e-09] [ 2.23506077e-09 2.82354389e-09 -1.71542471e-09] [-2.23506077e-09 2.82354389e-09 1.71542471e-09] [-2.30700716e-10 4.07240143e-09 1.49369243e-09] [ 2.30700716e-10 4.07240143e-09 -1.49369243e-09] [ 2.30700716e-10 -4.07240143e-09 -1.49369243e-09] [-2.30700716e-10 -4.07240143e-09 1.49369243e-09] [ 5.68652079e-10 2.14023145e-09 -2.98036086e-09] [-5.68652079e-10 2.14023145e-09 2.98036086e-09] [-5.68652079e-10 -2.14023145e-09 2.98036086e-09] [ 5.68652079e-10 -2.14023145e-09 -2.98036086e-09] [-3.68251327e-09 5.15996172e-09 5.03877900e-09] [ 3.68251327e-09 5.15996172e-09 -5.03877900e-09] [ 3.68251327e-09 -5.15996172e-09 -5.03877900e-09] [-3.68251327e-09 -5.15996172e-09 5.03877900e-09] [-2.01450315e-09 4.31249190e-09 -2.78472812e-09] [ 2.01450315e-09 4.31249190e-09 2.78472812e-09] [ 2.01450315e-09 -4.31249190e-09 2.78472812e-09] [-2.01450315e-09 -4.31249190e-09 -2.78472812e-09] [-8.46303985e-09 -1.30066034e-10 2.02260734e-09] [ 8.46303985e-09 -1.30066034e-10 -2.02260734e-09] [ 8.46303985e-09 1.30066034e-10 -2.02260734e-09] [-8.46303985e-09 1.30066034e-10 2.02260734e-09] [ 1.28630609e-09 8.58558941e-09 1.04353091e-08] [-1.28630609e-09 8.58558941e-09 -1.04353091e-08] [-1.28630609e-09 -8.58558941e-09 -1.04353091e-08] [ 1.28630609e-09 -8.58558941e-09 1.04353091e-08] [ 1.17957783e-08 -5.79936518e-09 -7.37508607e-09] [-1.17957783e-08 -5.79936518e-09 7.37508607e-09] [-1.17957783e-08 5.79936518e-09 7.37508607e-09] [ 1.17957783e-08 5.79936518e-09 -7.37508607e-09]] stress = [-1.06840112e-09 -1.08126922e-09 -5.89778680e-10 -6.67993813e-28 -5.44265070e-10 -2.38632481e-28] energy per atom = -27.63263290809342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0