element(s): ['P'] AFLOW prototype label: A_aP24_2_12i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9784', '0.50260469', '0.98808689', '100.3294', '94.2173', '99.1223', '0.68591653', '0.074375761', '0.0041414802', '0.53323651', '0.59537798', '0.1864442', '0.18920112', '0.14773771', '0.046367938', '0.55510985', '0.76116147', '0.36996414', '0.034301503', '0.70080758', '0.31830022', '0.8668515', '0.224929', '0.012719331', '0.66509207', '0.51558754', '0.30547324', '0.48438101', '0.3923374', '0.31829976', '0.13322102', '0.050198923', '0.37212241', '0.80931069', '0.0082587499', '0.13636209', '0.14181624', '0.79726284', '0.48458477', '0.220967', '0.75847616', '0.32153273'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0.68591653 0.07437576 0.00414148] [0.53323651 0.59537798 0.1864442 ] [0.18920112 0.14773771 0.04636794] [0.55510985 0.76116147 0.36996414] [0.0343015 0.70080758 0.31830022] [0.8668515 0.224929 0.01271933] [0.66509207 0.51558754 0.30547324] [0.48438101 0.3923374 0.31829976] [0.13322102 0.05019892 0.37212241] [0.80931069 0.00825875 0.13636209] [0.14181624 0.79726284 0.48458477] [0.220967 0.75847616 0.32153273]] spacegroup = 2 cell = [[11.9784, 0, 0], [-0.95448845446516, 5.9442550374536, 0], [-0.87038938740072, -2.2891710697211, 11.579547168083]] ========================================= Step Time Energy fmax BFGS: 0 14:53:37 -199.342737 8.388835 BFGS: 1 14:53:37 -202.744449 5.260243 BFGS: 2 14:53:37 -203.739298 3.046571 BFGS: 3 14:53:37 -204.061267 2.798671 BFGS: 4 14:53:37 -204.446789 2.634984 BFGS: 5 14:53:37 -204.824661 2.522366 BFGS: 6 14:53:37 -205.201912 2.431633 BFGS: 7 14:53:37 -205.579750 2.345611 BFGS: 8 14:53:37 -205.958116 2.263738 BFGS: 9 14:53:38 -206.335306 2.176147 BFGS: 10 14:53:38 -206.707295 2.196487 BFGS: 11 14:53:38 -207.068517 2.629374 BFGS: 12 14:53:38 -207.413393 3.106834 BFGS: 13 14:53:38 -207.728637 3.689373 BFGS: 14 14:53:38 -208.060328 4.393615 BFGS: 15 14:53:38 -208.407325 4.755821 BFGS: 16 14:53:38 -208.756488 5.127303 BFGS: 17 14:53:38 -209.106564 5.501412 BFGS: 18 14:53:38 -209.459315 5.895177 BFGS: 19 14:53:38 -209.817752 6.283676 BFGS: 20 14:53:38 -210.185677 6.681564 BFGS: 21 14:53:38 -210.568716 6.995199 BFGS: 22 14:53:38 -210.919175 8.730528 BFGS: 23 14:53:38 -211.346411 9.061354 BFGS: 24 14:53:38 -211.812406 9.256713 BFGS: 25 14:53:38 -212.302688 9.385818 BFGS: 26 14:53:38 -212.816622 9.553020 BFGS: 27 14:53:38 -213.353487 9.498482 BFGS: 28 14:53:38 -213.870273 9.944769 BFGS: 29 14:53:38 -214.462438 9.858720 BFGS: 30 14:53:38 -215.059345 9.921279 BFGS: 31 14:53:39 -215.677189 9.890464 BFGS: 32 14:53:39 -216.305291 9.879107 BFGS: 33 14:53:39 -216.951703 9.742885 BFGS: 34 14:53:39 -217.599664 9.635435 BFGS: 35 14:53:39 -218.267051 9.575180 BFGS: 36 14:53:39 -218.948676 9.481560 BFGS: 37 14:53:39 -219.641063 9.386077 BFGS: 38 14:53:39 -220.344395 9.270782 BFGS: 39 14:53:39 -221.057564 9.160679 BFGS: 40 14:53:39 -221.782818 9.025914 BFGS: 41 14:53:39 -222.514439 8.910451 BFGS: 42 14:53:39 -223.261670 8.757447 BFGS: 43 14:53:39 -223.989369 8.948660 BFGS: 44 14:53:39 -224.774628 8.642683 BFGS: 45 14:53:39 -225.550457 8.528730 BFGS: 46 14:53:39 -226.346622 8.334400 BFGS: 47 14:53:39 -227.149126 8.159037 BFGS: 48 14:53:39 -227.966539 8.002260 BFGS: 49 14:53:39 -228.794619 7.795556 BFGS: 50 14:53:39 -229.639681 7.680252 BFGS: 51 14:53:39 -230.492604 7.388484 BFGS: 52 14:53:39 -231.362718 7.469880 BFGS: 53 14:53:39 -232.200208 7.411339 BFGS: 54 14:53:39 -233.066577 7.290006 BFGS: 55 14:53:39 -233.941516 7.208445 BFGS: 56 14:53:39 -234.836019 7.095112 BFGS: 57 14:53:39 -235.743727 7.017361 BFGS: 58 14:53:39 -236.671969 6.915080 BFGS: 59 14:53:40 -237.616826 6.848014 BFGS: 60 14:53:40 -238.583355 6.762582 BFGS: 61 14:53:40 -239.570278 6.712820 BFGS: 62 14:53:40 -240.583341 6.641820 BFGS: 63 14:53:40 -241.621323 6.614013 BFGS: 64 14:53:40 -242.690968 6.560024 BFGS: 65 14:53:40 -243.791619 6.557107 BFGS: 66 14:53:40 -244.930761 6.578777 BFGS: 67 14:53:40 -246.107418 6.789833 BFGS: 68 14:53:40 -247.330973 7.014049 BFGS: 69 14:53:40 -248.600964 7.233582 BFGS: 70 14:53:40 -249.928488 7.471592 BFGS: 71 14:53:40 -251.313066 7.701164 BFGS: 72 14:53:40 -252.768153 7.955657 BFGS: 73 14:53:40 -254.288907 8.189301 BFGS: 74 14:53:40 -255.890241 8.441308 BFGS: 75 14:53:40 -257.560454 8.657954 BFGS: 76 14:53:40 -259.312511 8.911875 BFGS: 77 14:53:40 -261.060950 9.122758 BFGS: 78 14:53:40 -262.788918 9.283250 BFGS: 79 14:53:40 -264.479433 9.386248 BFGS: 80 14:53:40 -266.125742 9.587988 BFGS: 81 14:53:40 -267.734875 10.441365 BFGS: 82 14:53:40 -269.319949 11.262922 BFGS: 83 14:53:40 -270.895367 12.068946 BFGS: 84 14:53:40 -272.469190 12.870227 BFGS: 85 14:53:40 -274.044249 13.680140 BFGS: 86 14:53:41 -275.619723 14.496407 BFGS: 87 14:53:41 -277.195317 15.327141 BFGS: 88 14:53:41 -278.769613 16.160792 BFGS: 89 14:53:41 -280.338636 17.007679 BFGS: 90 14:53:41 -281.899467 17.854367 BFGS: 91 14:53:42 -283.447639 18.695702 BFGS: 92 14:53:42 -284.982008 19.533069 BFGS: 93 14:53:42 -286.499312 20.360428 BFGS: 94 14:53:42 -287.998142 21.181784 BFGS: 95 14:53:42 -289.477300 21.982738 BFGS: 96 14:53:42 -290.938355 22.782110 BFGS: 97 14:53:42 -292.384903 23.573570 BFGS: 98 14:53:42 -293.821857 24.353996 BFGS: 99 14:53:42 -295.252975 25.137512 BFGS: 100 14:53:42 -296.683829 25.912005 BFGS: 101 14:53:42 -298.115989 26.692573 BFGS: 102 14:53:43 -299.547629 27.477243 BFGS: 103 14:53:43 -300.978569 28.267889 BFGS: 104 14:53:43 -302.406773 29.060310 BFGS: 105 14:53:43 -303.828980 29.845956 BFGS: 106 14:53:43 -305.244590 30.629746 BFGS: 107 14:53:43 -306.653017 31.396169 BFGS: 108 14:53:43 -308.053183 32.161606 BFGS: 109 14:53:43 -309.446965 32.897760 BFGS: 110 14:53:43 -310.837850 34.810439 BFGS: 111 14:53:43 -312.228562 37.371475 BFGS: 112 14:53:43 -313.619890 40.013110 BFGS: 113 14:53:43 -315.011357 42.739636 BFGS: 114 14:53:44 -316.402691 45.549361 BFGS: 115 14:53:44 -317.793537 48.441671 BFGS: 116 14:53:44 -319.183711 51.417088 BFGS: 117 14:53:44 -320.573249 54.468608 BFGS: 118 14:53:44 -321.939527 57.659228 BFGS: 119 14:53:44 -323.318730 60.880558 BFGS: 120 14:53:44 -324.708836 64.077905 BFGS: 121 14:53:44 -326.095689 67.376726 BFGS: 122 14:53:44 -327.469045 70.674132 BFGS: 123 14:53:44 -328.836089 73.994905 BFGS: 124 14:53:44 -330.190081 77.333901 BFGS: 125 14:53:45 -331.536578 80.628139 BFGS: 126 14:53:45 -332.875862 84.033995 BFGS: 127 14:53:45 -334.208763 87.271950 BFGS: 128 14:53:45 -335.537067 90.724727 BFGS: 129 14:53:45 -336.859730 93.967808 BFGS: 130 14:53:45 -338.181275 97.380870 BFGS: 131 14:53:45 -339.497909 100.682429 BFGS: 132 14:53:45 -340.813707 104.040580 BFGS: 133 14:53:45 -342.124423 107.355352 BFGS: 134 14:53:46 -343.433315 110.665354 BFGS: 135 14:53:46 -344.738048 113.960858 BFGS: 136 14:53:46 -346.039859 117.197218 BFGS: 137 14:53:46 -347.336886 120.464337 BFGS: 138 14:53:46 -348.631000 123.593054 BFGS: 139 14:53:46 -349.918968 126.818586 BFGS: 140 14:53:46 -351.203909 129.815946 BFGS: 141 14:53:47 -352.482672 132.951121 BFGS: 142 14:53:47 -353.757838 135.832833 BFGS: 143 14:53:47 -355.024473 138.829363 BFGS: 144 14:53:47 -356.284958 141.584311 BFGS: 145 14:53:47 -357.539702 144.421554 BFGS: 146 14:53:47 -358.787709 147.051494 BFGS: 147 14:53:47 -360.032683 149.753938 BFGS: 148 14:53:48 -361.275722 152.293757 BFGS: 149 14:53:48 -362.516705 154.875846 BFGS: 150 14:53:48 -363.754815 157.319373 BFGS: 151 14:53:48 -364.992342 159.774741 BFGS: 152 14:53:48 -366.229221 162.154553 BFGS: 153 14:53:48 -367.467767 164.501570 BFGS: 154 14:53:48 -368.705666 166.835919 BFGS: 155 14:53:49 -369.947097 169.040489 BFGS: 156 14:53:49 -371.183553 171.374663 BFGS: 157 14:53:49 -372.425498 173.443135 BFGS: 158 14:53:49 -373.663206 175.726728 BFGS: 159 14:53:49 -374.905653 177.739091 BFGS: 160 14:53:49 -376.146167 179.950618 BFGS: 161 14:53:49 -377.395550 181.867775 BFGS: 162 14:53:49 -378.635723 184.051365 BFGS: 163 14:53:49 -379.881686 186.215326 BFGS: 164 14:53:50 -381.118781 188.659632 BFGS: 165 14:53:50 -382.362906 190.667542 BFGS: 166 14:53:50 -383.618096 192.553267 BFGS: 167 14:53:50 -384.873016 194.344643 BFGS: 168 14:53:50 -386.139140 196.172431 BFGS: 169 14:53:50 -387.406749 197.791671 BFGS: 170 14:53:50 -388.685576 199.433019 BFGS: 171 14:53:50 -389.965816 200.911265 BFGS: 172 14:53:50 -391.256679 202.305368 BFGS: 173 14:53:51 -392.552249 203.618161 BFGS: 174 14:53:51 -393.855229 204.780149 BFGS: 175 14:53:51 -395.168487 205.873574 BFGS: 176 14:53:51 -396.492378 206.819766 BFGS: 177 14:53:51 -397.828566 207.647004 BFGS: 178 14:53:51 -399.173644 208.390429 BFGS: 179 14:53:51 -400.531458 208.889849 BFGS: 180 14:53:52 -401.914428 209.530463 BFGS: 181 14:53:52 -403.309350 209.777413 BFGS: 182 14:53:52 -404.731588 210.262688 BFGS: 183 14:53:52 -406.164537 210.389604 BFGS: 184 14:53:52 -407.620373 210.692268 BFGS: 185 14:53:52 -409.088798 210.745998 BFGS: 186 14:53:52 -410.559365 210.908491 BFGS: 187 14:53:53 -412.022278 210.881093 BFGS: 188 14:53:53 -413.480339 210.973587 BFGS: 189 14:53:53 -414.914707 210.799721 BFGS: 190 14:53:53 -416.355421 210.730835 BFGS: 191 14:53:53 -417.752384 210.549347 BFGS: 192 14:53:53 -419.159809 210.107019 BFGS: 193 14:53:53 -420.525651 209.890704 BFGS: 194 14:53:54 -421.910751 209.002294 BFGS: 195 14:53:54 -423.269080 208.550247 BFGS: 196 14:53:54 -424.657110 207.458588 BFGS: 197 14:53:54 -426.061598 206.453172 BFGS: 198 14:53:54 -427.479355 205.289058 BFGS: 199 14:53:54 -428.924237 203.919617 BFGS: 200 14:53:55 -430.378273 202.606139 BFGS: 201 14:53:55 -431.867878 200.944611 BFGS: 202 14:53:55 -433.317563 199.536408 BFGS: 203 14:53:55 -434.701279 197.783150 BFGS: 204 14:53:55 -436.035482 196.153276 BFGS: 205 14:53:55 -437.350255 194.418817 BFGS: 206 14:53:56 -438.642776 192.129936 BFGS: 207 14:53:56 -439.972437 190.358384 BFGS: 208 14:53:56 -441.310427 187.469968 BFGS: 209 14:53:56 -442.706992 185.102726 BFGS: 210 14:53:56 -444.136207 181.950482 BFGS: 211 14:53:56 -445.597371 179.087622 BFGS: 212 14:53:57 -447.047140 175.891477 BFGS: 213 14:53:57 -448.494969 173.006278 BFGS: 214 14:53:57 -449.903286 169.886450 BFGS: 215 14:53:57 -451.332956 168.765449 BFGS: 216 14:53:57 -452.755142 167.842180 BFGS: 217 14:53:57 -454.239424 167.030435 BFGS: 218 14:53:57 -455.745987 165.888926 BFGS: 219 14:53:58 -457.331411 164.773668 BFGS: 220 14:53:58 -458.973418 163.415535 BFGS: 221 14:53:58 -460.722975 165.923694 BFGS: 222 14:53:58 -462.602604 168.966094 BFGS: 223 14:53:58 -464.637490 172.057718 BFGS: 224 14:53:58 -466.847577 175.671382 BFGS: 225 14:53:59 -468.999666 178.339084 BFGS: 226 14:53:59 -471.219726 181.406158 BFGS: 227 14:53:59 -473.523052 183.608517 BFGS: 228 14:53:59 -475.980825 184.734972 BFGS: 229 14:53:59 -478.974092 186.522415 BFGS: 230 14:53:59 -482.194706 186.509446 BFGS: 231 14:54:00 -485.725530 185.522105 BFGS: 232 14:54:00 -489.184746 183.743253 BFGS: 233 14:54:00 -492.629154 180.625082 BFGS: 234 14:54:00 -496.355576 177.242538 BFGS: 235 14:54:00 -500.365738 173.495251 BFGS: 236 14:54:01 -504.715785 169.760302 BFGS: 237 14:54:01 -509.518248 167.437519 BFGS: 238 14:54:01 -514.752045 165.584258 BFGS: 239 14:54:01 -520.425212 163.589671 BFGS: 240 14:54:01 -526.247813 160.845288 BFGS: 241 14:54:01 -532.553051 158.275009 BFGS: 242 14:54:02 -539.299868 154.906984 BFGS: 243 14:54:02 -546.765830 150.918764 BFGS: 244 14:54:02 -553.555827 147.195014 BFGS: 245 14:54:02 -560.510122 143.345044 BFGS: 246 14:54:02 -567.137148 139.603475 BFGS: 247 14:54:02 -573.705866 136.097350 BFGS: 248 14:54:03 -580.632914 132.377927 BFGS: 249 14:54:03 -588.045700 128.517976 BFGS: 250 14:54:03 -595.528726 124.710174 BFGS: 251 14:54:03 -602.517668 120.561302 BFGS: 252 14:54:03 -609.546439 116.879258 BFGS: 253 14:54:04 -616.062916 113.118912 BFGS: 254 14:54:04 -622.575072 109.360490 BFGS: 255 14:54:04 -628.571538 106.090393 BFGS: 256 14:54:04 -634.586051 102.516977 BFGS: 257 14:54:04 -640.320216 99.461278 BFGS: 258 14:54:04 -646.007027 96.346928 BFGS: 259 14:54:05 -651.764281 93.283759 BFGS: 260 14:54:05 -657.411834 90.539603 BFGS: 261 14:54:05 -662.551326 87.835791 BFGS: 262 14:54:05 -667.666585 85.514327 BFGS: 263 14:54:05 -672.452672 83.147233 BFGS: 264 14:54:05 -677.170345 81.065913 BFGS: 265 14:54:05 -681.757561 78.924240 BFGS: 266 14:54:06 -686.208543 76.953330 BFGS: 267 14:54:06 -690.633272 74.940057 BFGS: 268 14:54:06 -694.929200 72.925184 BFGS: 269 14:54:06 -699.236545 70.876176 BFGS: 270 14:54:06 -703.444810 68.734447 BFGS: 271 14:54:06 -707.676145 66.573663 BFGS: 272 14:54:06 -711.763284 64.335752 BFGS: 273 14:54:07 -715.875928 62.165072 BFGS: 274 14:54:07 -719.770999 59.910536 BFGS: 275 14:54:07 -723.752946 57.765082 BFGS: 276 14:54:07 -727.413942 55.524164 BFGS: 277 14:54:07 -731.252353 53.456041 BFGS: 278 14:54:07 -734.749770 51.282543 BFGS: 279 14:54:07 -738.337091 49.279904 BFGS: 280 14:54:08 -741.800463 47.268456 BFGS: 281 14:54:08 -745.164233 46.069661 BFGS: 282 14:54:08 -748.649962 45.065484 BFGS: 283 14:54:08 -751.984206 44.377485 BFGS: 284 14:54:08 -755.485272 43.594639 BFGS: 285 14:54:08 -759.013297 42.772558 BFGS: 286 14:54:08 -762.512113 42.152088 BFGS: 287 14:54:08 -765.700388 41.601926 BFGS: 288 14:54:09 -768.929490 41.171911 BFGS: 289 14:54:09 -771.918988 40.843571 BFGS: 290 14:54:09 -774.864484 40.583565 BFGS: 291 14:54:09 -777.704469 40.376371 BFGS: 292 14:54:09 -780.638445 40.238944 BFGS: 293 14:54:09 -783.443036 40.163909 BFGS: 294 14:54:09 -786.377518 40.100535 BFGS: 295 14:54:10 -789.223893 40.559742 BFGS: 296 14:54:10 -792.011396 41.206205 BFGS: 297 14:54:10 -795.442481 41.295132 BFGS: 298 14:54:10 -798.534818 41.755241 BFGS: 299 14:54:10 -801.648216 42.234911 BFGS: 300 14:54:10 -804.775975 42.730110 BFGS: 301 14:54:11 -807.907625 43.235362 BFGS: 302 14:54:11 -811.055582 43.750881 BFGS: 303 14:54:11 -814.200027 44.267226 BFGS: 304 14:54:11 -817.351918 44.784788 BFGS: 305 14:54:11 -820.489369 45.291856 BFGS: 306 14:54:11 -823.629079 45.796441 BFGS: 307 14:54:12 -826.754682 46.282312 BFGS: 308 14:54:12 -829.865192 46.749714 BFGS: 309 14:54:12 -832.952502 47.192070 BFGS: 310 14:54:12 -836.007375 47.614803 BFGS: 311 14:54:12 -839.028799 48.004237 BFGS: 312 14:54:12 -842.014937 48.358752 BFGS: 313 14:54:13 -844.940236 48.685881 BFGS: 314 14:54:13 -847.830570 48.974489 BFGS: 315 14:54:13 -850.647714 49.221431 BFGS: 316 14:54:13 -853.434236 49.411554 BFGS: 317 14:54:13 -856.127414 49.555248 BFGS: 318 14:54:13 -858.803240 49.628831 BFGS: 319 14:54:14 -861.366748 49.660861 BFGS: 320 14:54:14 -863.931675 49.580253 BFGS: 321 14:54:14 -866.354790 49.482736 BFGS: 322 14:54:14 -868.809310 49.226728 BFGS: 323 14:54:14 -871.101771 48.978057 BFGS: 324 14:54:14 -873.441398 48.529220 BFGS: 325 14:54:15 -875.621441 48.110427 BFGS: 326 14:54:15 -877.691317 47.516847 BFGS: 327 14:54:15 -879.766816 46.912203 BFGS: 328 14:54:15 -881.629625 46.208803 BFGS: 329 14:54:15 -883.487502 45.470660 BFGS: 330 14:54:15 -885.183388 44.671111 BFGS: 331 14:54:16 -886.878990 43.824077 BFGS: 332 14:54:16 -888.454056 42.944242 BFGS: 333 14:54:16 -890.022337 41.998111 BFGS: 334 14:54:16 -891.503590 41.050942 BFGS: 335 14:54:16 -892.973208 40.035404 BFGS: 336 14:54:16 -894.381929 39.030014 BFGS: 337 14:54:16 -895.777837 37.957346 BFGS: 338 14:54:17 -897.133457 36.901819 BFGS: 339 14:54:17 -898.477644 35.779766 BFGS: 340 14:54:17 -899.793314 34.672293 BFGS: 341 14:54:17 -901.100275 33.501148 BFGS: 342 14:54:17 -902.350645 32.363840 BFGS: 343 14:54:17 -903.584669 31.173676 BFGS: 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11.990411 BFGS: 661 14:55:03 -975.873894 11.918156 BFGS: 662 14:55:03 -975.976342 11.842267 BFGS: 663 14:55:04 -976.070967 11.769029 BFGS: 664 14:55:04 -976.169048 11.692365 BFGS: 665 14:55:04 -976.260286 11.617859 BFGS: 666 14:55:04 -976.353585 11.540659 BFGS: 667 14:55:04 -976.441469 11.464876 BFGS: 668 14:55:04 -976.530140 11.387078 BFGS: 669 14:55:04 -976.614392 11.310367 BFGS: 670 14:55:05 -976.698554 11.231956 BFGS: 671 14:55:05 -976.778988 11.154220 BFGS: 672 14:55:05 -976.858769 11.075159 BFGS: 673 14:55:05 -976.935210 10.996548 BFGS: 674 14:55:05 -977.010681 10.916828 BFGS: 675 14:55:05 -977.083014 10.837484 BFGS: 676 14:55:06 -977.154216 10.757129 BFGS: 677 14:55:06 -977.222364 10.677181 BFGS: 678 14:55:06 -977.289328 10.596228 BFGS: 679 14:55:06 -977.353234 10.515810 BFGS: 680 14:55:06 -977.415996 10.434293 BFGS: 681 14:55:06 -977.475615 10.353556 BFGS: 682 14:55:06 -977.534227 10.271483 BFGS: 683 14:55:07 -977.589527 10.190615 BFGS: 684 14:55:07 -977.644101 10.108172 BFGS: 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710 14:55:11 -978.411062 7.953708 BFGS: 711 14:55:11 -978.425824 7.864562 BFGS: 712 14:55:11 -978.441481 7.773141 BFGS: 713 14:55:11 -978.457388 7.674413 BFGS: 714 14:55:11 -978.474236 7.581083 BFGS: 715 14:55:12 -978.492724 7.466582 BFGS: 716 14:55:12 -978.511672 7.367146 BFGS: 717 14:55:12 -978.534046 7.228652 BFGS: 718 14:55:12 -978.555780 7.111689 BFGS: 719 14:55:12 -978.581925 6.944247 BFGS: 720 14:55:13 -978.606398 6.785126 BFGS: 721 14:55:13 -978.633916 6.580403 BFGS: 722 14:55:13 -978.658616 6.373287 BFGS: 723 14:55:13 -978.683191 6.145949 BFGS: 724 14:55:13 -978.706566 5.915308 BFGS: 725 14:55:13 -978.737104 5.650050 BFGS: 726 14:55:13 -978.778392 5.336058 BFGS: 727 14:55:14 -978.836996 4.950406 BFGS: 728 14:55:14 -978.921806 4.488826 BFGS: 729 14:55:14 -979.042892 3.932615 BFGS: 730 14:55:14 -979.211286 3.312725 BFGS: 731 14:55:14 -979.446005 3.303456 BFGS: 732 14:55:14 -979.764206 3.503524 BFGS: 733 14:55:14 -980.184367 3.678085 BFGS: 734 14:55:15 -980.719421 3.821455 BFGS: 735 14:55:15 -981.379046 4.737284 BFGS: 736 14:55:15 -982.161158 5.727557 BFGS: 737 14:55:15 -983.061643 6.705833 BFGS: 738 14:55:15 -984.069831 7.654575 BFGS: 739 14:55:15 -985.160508 8.565624 BFGS: 740 14:55:15 -986.302211 9.419748 BFGS: 741 14:55:16 -987.462889 10.215107 BFGS: 742 14:55:16 -988.604120 10.934022 BFGS: 743 14:55:16 -989.647971 11.495386 BFGS: 744 14:55:16 -990.647291 11.977187 BFGS: 745 14:55:16 -991.551300 12.316485 BFGS: 746 14:55:16 -992.411171 12.596683 BFGS: 747 14:55:17 -993.168783 12.801782 BFGS: 748 14:55:17 -993.892947 13.106022 BFGS: 749 14:55:17 -994.511278 13.297987 BFGS: 750 14:55:17 -995.103909 13.512018 BFGS: 751 14:55:17 -995.594098 13.627598 BFGS: 752 14:55:17 -996.060829 13.783387 BFGS: 753 14:55:17 -996.443216 13.866526 BFGS: 754 14:55:18 -996.801168 13.993438 BFGS: 755 14:55:18 -997.096686 14.067541 BFGS: 756 14:55:18 -997.373346 14.179156 BFGS: 757 14:55:18 -997.608447 14.252951 BFGS: 758 14:55:18 -997.828886 14.357541 BFGS: 759 14:55:18 -998.022865 14.430517 BFGS: 760 14:55:19 -998.206329 14.518978 BFGS: 761 14:55:19 -998.372379 14.580797 BFGS: 762 14:55:19 -998.531107 14.651096 BFGS: 763 14:55:19 -998.678341 14.697968 BFGS: 764 14:55:19 -998.820068 14.744545 BFGS: 765 14:55:19 -998.953952 14.772156 BFGS: 766 14:55:19 -999.083813 14.794939 BFGS: 767 14:55:20 -999.208025 14.801963 BFGS: 768 14:55:20 -999.329548 14.798263 BFGS: 769 14:55:20 -999.447041 14.778697 BFGS: 770 14:55:20 -999.562916 14.749683 BFGS: 771 14:55:20 -999.675993 14.705945 BFGS: 772 14:55:20 -999.786420 14.652635 BFGS: 773 14:55:21 -999.894850 14.586780 BFGS: 774 14:55:21 -1000.000757 14.512029 BFGS: 775 14:55:21 -1000.105932 14.426777 BFGS: 776 14:55:21 -1000.209265 14.333186 BFGS: 777 14:55:21 -1000.312745 14.231115 BFGS: 778 14:55:21 -1000.414763 14.121444 BFGS: 779 14:55:21 -1000.517482 14.005310 BFGS: 780 14:55:22 -1000.618927 13.882515 BFGS: 781 14:55:22 -1000.721353 13.755268 BFGS: 782 14:55:22 -1000.822557 13.622574 BFGS: 783 14:55:22 -1000.924789 13.487442 BFGS: 784 14:55:22 -1001.025730 13.348426 BFGS: 785 14:55:22 -1001.127558 13.209045 BFGS: 786 14:55:23 -1001.227877 13.067751 BFGS: 787 14:55:23 -1001.328791 12.928286 BFGS: 788 14:55:23 -1001.427793 12.787716 BFGS: 789 14:55:23 -1001.526960 12.653193 BFGS: 790 14:55:23 -1001.623555 12.522322 BFGS: 791 14:55:23 -1001.719768 12.397339 BFGS: 792 14:55:23 -1001.812305 12.279915 BFGS: 793 14:55:24 -1001.903879 12.169469 BFGS: 794 14:55:24 -1001.989733 12.070651 BFGS: 795 14:55:24 -1002.074155 11.971245 BFGS: 796 14:55:24 -1002.146964 11.882485 BFGS: 797 14:55:24 -1002.209695 11.729658 BFGS: 798 14:55:24 -1002.258451 11.627951 BFGS: 799 14:55:25 -1002.301877 11.472822 BFGS: 800 14:55:25 -1002.342755 11.357675 BFGS: 801 14:55:25 -1002.382083 11.215467 BFGS: 802 14:55:25 -1002.420446 11.096169 BFGS: 803 14:55:25 -1002.458831 10.952342 BFGS: 804 14:55:25 -1002.498017 10.818817 BFGS: 805 14:55:25 -1002.539067 10.665717 BFGS: 806 14:55:26 -1002.582719 10.514003 BFGS: 807 14:55:26 -1002.629686 10.344443 BFGS: 808 14:55:26 -1002.680401 10.170057 BFGS: 809 14:55:26 -1002.735121 9.979624 BFGS: 810 14:55:26 -1002.793951 9.780898 BFGS: 811 14:55:26 -1002.856788 9.568016 BFGS: 812 14:55:26 -1002.923487 9.345663 BFGS: 813 14:55:27 -1002.993728 9.111186 BFGS: 814 14:55:27 -1003.067208 8.867606 BFGS: 815 14:55:27 -1003.143500 8.614052 BFGS: 816 14:55:27 -1003.222222 8.352649 BFGS: 817 14:55:27 -1003.302914 8.083439 BFGS: 818 14:55:27 -1003.385166 7.808032 BFGS: 819 14:55:28 -1003.468532 7.526883 BFGS: 820 14:55:28 -1003.552612 7.241262 BFGS: 821 14:55:28 -1003.636995 6.951761 BFGS: 822 14:55:28 -1003.721313 6.659390 BFGS: 823 14:55:28 -1003.805201 6.388926 BFGS: 824 14:55:28 -1003.888330 6.201332 BFGS: 825 14:55:28 -1003.970381 6.003121 BFGS: 826 14:55:29 -1004.051067 5.795253 BFGS: 827 14:55:29 -1004.130111 5.578498 BFGS: 828 14:55:29 -1004.207263 5.353657 BFGS: 829 14:55:29 -1004.282284 5.121398 BFGS: 830 14:55:29 -1004.354954 4.882384 BFGS: 831 14:55:29 -1004.425066 4.637181 BFGS: 832 14:55:30 -1004.492426 4.386333 BFGS: 833 14:55:30 -1004.556851 4.130316 BFGS: 834 14:55:30 -1004.618170 3.869579 BFGS: 835 14:55:30 -1004.676219 3.604524 BFGS: 836 14:55:30 -1004.730847 3.335526 BFGS: 837 14:55:30 -1004.781906 3.062935 BFGS: 838 14:55:31 -1004.829261 2.787081 BFGS: 839 14:55:31 -1004.872780 2.508283 BFGS: 840 14:55:31 -1004.912344 2.226854 BFGS: 841 14:55:31 -1004.947835 1.943122 BFGS: 842 14:55:31 -1004.979148 1.657436 BFGS: 843 14:55:31 -1005.006184 1.465101 BFGS: 844 14:55:31 -1005.028857 1.306296 BFGS: 845 14:55:32 -1005.047093 1.134907 BFGS: 846 14:55:32 -1005.060840 0.948425 BFGS: 847 14:55:32 -1005.070093 0.741973 BFGS: 848 14:55:32 -1005.074991 0.502584 BFGS: 849 14:55:32 -1005.076465 0.467189 BFGS: 850 14:55:32 -1005.078906 0.401296 BFGS: 851 14:55:33 -1005.081155 0.243305 BFGS: 852 14:55:33 -1005.082193 0.159846 BFGS: 853 14:55:33 -1005.082441 0.114610 BFGS: 854 14:55:33 -1005.082566 0.085661 BFGS: 855 14:55:33 -1005.082676 0.071580 BFGS: 856 14:55:33 -1005.082879 0.051200 BFGS: 857 14:55:33 -1005.082919 0.039691 BFGS: 858 14:55:34 -1005.082941 0.023819 BFGS: 859 14:55:34 -1005.082949 0.016557 BFGS: 860 14:55:34 -1005.082954 0.010655 BFGS: 861 14:55:34 -1005.082957 0.006885 BFGS: 862 14:55:34 -1005.082958 0.004341 BFGS: 863 14:55:34 -1005.082958 0.003485 BFGS: 864 14:55:35 -1005.082958 0.002262 BFGS: 865 14:55:35 -1005.082958 0.001591 BFGS: 866 14:55:35 -1005.082958 0.001065 BFGS: 867 14:55:35 -1005.082959 0.000690 BFGS: 868 14:55:35 -1005.082959 0.000591 BFGS: 869 14:55:35 -1005.082959 0.000458 BFGS: 870 14:55:36 -1005.082959 0.000251 BFGS: 871 14:55:36 -1005.082959 0.000175 BFGS: 872 14:55:36 -1005.082959 0.000110 BFGS: 873 14:55:36 -1005.082959 0.000057 BFGS: 874 14:55:36 -1005.082959 0.000045 BFGS: 875 14:55:36 -1005.082959 0.000030 BFGS: 876 14:55:36 -1005.082959 0.000015 BFGS: 877 14:55:37 -1005.082959 0.000008 BFGS: 878 14:55:37 -1005.082959 0.000006 BFGS: 879 14:55:37 -1005.082959 0.000005 BFGS: 880 14:55:37 -1005.082959 0.000003 BFGS: 881 14:55:37 -1005.082959 0.000002 BFGS: 882 14:55:37 -1005.082959 0.000001 BFGS: 883 14:55:38 -1005.082959 0.000001 BFGS: 884 14:55:38 -1005.082959 0.000001 BFGS: 885 14:55:38 -1005.082959 0.000001 BFGS: 886 14:55:38 -1005.082959 0.000001 BFGS: 887 14:55:38 -1005.082959 0.000001 BFGS: 888 14:55:38 -1005.082959 0.000001 BFGS: 889 14:55:39 -1005.082959 0.000001 BFGS: 890 14:55:39 -1005.082959 0.000000 BFGS: 891 14:55:39 -1005.082959 0.000000 BFGS: 892 14:55:39 -1005.082959 0.000000 BFGS: 893 14:55:39 -1005.082959 0.000000 BFGS: 894 14:55:39 -1005.082959 0.000000 BFGS: 895 14:55:40 -1005.082959 0.000000 BFGS: 896 14:55:40 -1005.082959 0.000000 BFGS: 897 14:55:40 -1005.082959 0.000000 BFGS: 898 14:55:40 -1005.082959 0.000000 BFGS: 899 14:55:40 -1005.082959 0.000000 BFGS: 900 14:55:40 -1005.082959 0.000000 BFGS: 901 14:55:41 -1005.082959 0.000000 BFGS: 902 14:55:41 -1005.082959 0.000000 BFGS: 903 14:55:41 -1005.082959 0.000000 BFGS: 904 14:55:41 -1005.082959 0.000000 BFGS: 905 14:55:41 -1005.082959 0.000000 BFGS: 906 14:55:42 -1005.082959 0.000000 BFGS: 907 14:55:42 -1005.082959 0.000000 BFGS: 908 14:55:42 -1005.082959 0.000000 BFGS: 909 14:55:42 -1005.082959 0.000000 BFGS: 910 14:55:42 -1005.082959 0.000000 BFGS: 911 14:55:42 -1005.082959 0.000000 BFGS: 912 14:55:42 -1005.082959 0.000000 BFGS: 913 14:55:43 -1005.082959 0.000000 BFGS: 914 14:55:43 -1005.082959 0.000000 BFGS: 915 14:55:43 -1005.082959 0.000000 BFGS: 916 14:55:43 -1005.082959 0.000000 BFGS: 917 14:55:43 -1005.082959 0.000000 BFGS: 918 14:55:43 -1005.082959 0.000000 BFGS: 919 14:55:44 -1005.082959 0.000000 BFGS: 920 14:55:44 -1005.082959 0.000000 BFGS: 921 14:55:44 -1005.082959 0.000000 BFGS: 922 14:55:44 -1005.082959 0.000000 Minimization converged after 922 steps. Maximum force component: 1.5482897841416488e-08 eV/Angstrom Maximum stress component: 3.6258366924301643e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[6.66666667e-01 9.79166667e-01 4.16666667e-02] [3.33333333e-01 2.08333333e-02 9.58333333e-01] [3.33333333e-01 8.95833333e-01 2.08333333e-01] [6.66666667e-01 1.04166667e-01 7.91666667e-01] [3.33333333e-01 5.20833333e-01 9.58333333e-01] [6.66666667e-01 4.79166667e-01 4.16666667e-02] [6.66666667e-01 7.29166667e-01 5.41666667e-01] [3.33333333e-01 2.70833333e-01 4.58333333e-01] [1.00000000e+00 8.12500000e-01 3.75000000e-01] [3.41882078e-12 1.87500000e-01 6.25000000e-01] [2.79554158e-13 4.37500000e-01 1.25000000e-01] [1.00000000e+00 5.62500000e-01 8.75000000e-01] [6.66666667e-01 3.54166667e-01 2.91666667e-01] [3.33333333e-01 6.45833333e-01 7.08333333e-01] [3.33333333e-01 3.95833333e-01 2.08333333e-01] [6.66666667e-01 6.04166667e-01 7.91666667e-01] [1.00000000e+00 3.12500000e-01 3.75000000e-01] [3.81472631e-12 6.87500000e-01 6.25000000e-01] [4.57411886e-14 9.37500000e-01 1.25000000e-01] [1.00000000e+00 6.25000000e-02 8.75000000e-01] [3.33333333e-01 1.45833333e-01 7.08333333e-01] [6.66666667e-01 8.54166667e-01 2.91666667e-01] [3.33333333e-01 7.70833333e-01 4.58333333e-01] [6.66666667e-01 2.29166667e-01 5.41666667e-01]] cellpar = Cell([[2.233765715504075, -4.746758505961935, 1.6715508752608546], [2.6395511596648817, 3.1968306174327052, 0.36904072733393345], [-3.730675762186427, -0.37934419765932226, 6.499106501749957]]) forces = [[-2.17147465e-09 8.58214775e-11 -1.42485199e-09] [ 2.17147465e-09 -8.58214775e-11 1.42485199e-09] [ 1.82142945e-09 3.70681292e-10 2.67952250e-09] [-1.82142945e-09 -3.70681292e-10 -2.67952250e-09] [-1.68192723e-09 -1.59425879e-09 -1.66934208e-09] [ 1.68192723e-09 1.59425879e-09 1.66934208e-09] [-1.54828978e-08 6.88024571e-09 7.56418610e-09] [ 1.54828978e-08 -6.88024571e-09 -7.56418610e-09] [ 6.14158002e-09 4.49392940e-10 7.44619113e-09] [-6.14158002e-09 -4.49392940e-10 -7.44619113e-09] [-1.36592588e-09 5.61185666e-10 -7.26642543e-09] [ 1.36592588e-09 -5.61185666e-10 7.26642543e-09] [-2.83519784e-09 -2.64241467e-09 1.59782935e-09] [ 2.83519784e-09 2.64241467e-09 -1.59782935e-09] [-2.34936643e-09 2.45093339e-10 6.25937420e-09] [ 2.34936643e-09 -2.45093339e-10 -6.25937420e-09] [ 2.57196399e-09 1.26021096e-09 3.38564224e-09] [-2.57196399e-09 -1.26021096e-09 -3.38564224e-09] [-7.27148539e-10 5.03394390e-09 -1.06872342e-09] [ 7.27148539e-10 -5.03394390e-09 1.06872342e-09] [-2.65898824e-09 1.67983045e-09 -1.25379590e-09] [ 2.65898824e-09 -1.67983045e-09 1.25379590e-09] [-2.80575077e-09 3.75305209e-09 4.73141630e-09] [ 2.80575077e-09 -3.75305209e-09 -4.73141630e-09]] stress = [-1.06003083e-10 9.89661412e-11 3.62583669e-10 6.15047507e-11 -6.66307263e-11 -4.40318897e-12] energy per atom = -41.87845660611925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_aP24_2_12i, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.