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 15:59:36 -199.342737 8.388835 BFGS: 1 15:59:37 -202.744449 5.260243 BFGS: 2 15:59:37 -203.739298 3.046571 BFGS: 3 15:59:37 -204.061267 2.798671 BFGS: 4 15:59:37 -204.446789 2.634984 BFGS: 5 15:59:37 -204.824661 2.522366 BFGS: 6 15:59:37 -205.201912 2.431633 BFGS: 7 15:59:37 -205.579750 2.345611 BFGS: 8 15:59:37 -205.958116 2.263738 BFGS: 9 15:59:38 -206.335306 2.176147 BFGS: 10 15:59:38 -206.707295 2.196487 BFGS: 11 15:59:38 -207.068517 2.629374 BFGS: 12 15:59:38 -207.413393 3.106834 BFGS: 13 15:59:38 -207.728637 3.689373 BFGS: 14 15:59:38 -208.060328 4.393615 BFGS: 15 15:59:38 -208.407325 4.755821 BFGS: 16 15:59:38 -208.756488 5.127303 BFGS: 17 15:59:39 -209.106564 5.501412 BFGS: 18 15:59:39 -209.459315 5.895177 BFGS: 19 15:59:39 -209.817752 6.283676 BFGS: 20 15:59:39 -210.185677 6.681564 BFGS: 21 15:59:39 -210.568716 6.995199 BFGS: 22 15:59:39 -210.919175 8.730528 BFGS: 23 15:59:39 -211.346411 9.061354 BFGS: 24 15:59:39 -211.812406 9.256713 BFGS: 25 15:59:39 -212.302688 9.385818 BFGS: 26 15:59:39 -212.816622 9.553020 BFGS: 27 15:59:39 -213.353487 9.498482 BFGS: 28 15:59:39 -213.870273 9.944769 BFGS: 29 15:59:40 -214.462438 9.858720 BFGS: 30 15:59:40 -215.059345 9.921279 BFGS: 31 15:59:40 -215.677189 9.890464 BFGS: 32 15:59:40 -216.305291 9.879107 BFGS: 33 15:59:40 -216.951703 9.742885 BFGS: 34 15:59:40 -217.599664 9.635435 BFGS: 35 15:59:40 -218.267051 9.575180 BFGS: 36 15:59:40 -218.948676 9.481560 BFGS: 37 15:59:40 -219.641063 9.386077 BFGS: 38 15:59:40 -220.344395 9.270782 BFGS: 39 15:59:41 -221.057564 9.160679 BFGS: 40 15:59:41 -221.782818 9.025914 BFGS: 41 15:59:41 -222.514439 8.910451 BFGS: 42 15:59:41 -223.261670 8.757447 BFGS: 43 15:59:42 -223.989369 8.948660 BFGS: 44 15:59:42 -224.774628 8.642683 BFGS: 45 15:59:42 -225.550457 8.528730 BFGS: 46 15:59:42 -226.346622 8.334399 BFGS: 47 15:59:43 -227.149126 8.159037 BFGS: 48 15:59:43 -227.966539 8.002260 BFGS: 49 15:59:43 -228.794619 7.795556 BFGS: 50 15:59:43 -229.639681 7.680252 BFGS: 51 15:59:43 -230.492604 7.388484 BFGS: 52 15:59:44 -231.362715 7.469915 BFGS: 53 15:59:44 -232.200234 7.411384 BFGS: 54 15:59:44 -233.066622 7.290065 BFGS: 55 15:59:44 -233.941592 7.208505 BFGS: 56 15:59:44 -234.836126 7.095196 BFGS: 57 15:59:44 -235.743873 7.017457 BFGS: 58 15:59:44 -236.672156 6.915207 BFGS: 59 15:59:44 -237.617062 6.848165 BFGS: 60 15:59:44 -238.583644 6.762775 BFGS: 61 15:59:44 -239.570627 6.713049 BFGS: 62 15:59:44 -240.583757 6.642107 BFGS: 63 15:59:44 -241.621814 6.614349 BFGS: 64 15:59:44 -242.691542 6.560438 BFGS: 65 15:59:44 -243.792286 6.557585 BFGS: 66 15:59:44 -244.931532 6.579135 BFGS: 67 15:59:44 -246.108306 6.790237 BFGS: 68 15:59:44 -247.331992 7.014492 BFGS: 69 15:59:44 -248.602131 7.234075 BFGS: 70 15:59:44 -249.929817 7.472115 BFGS: 71 15:59:44 -251.314582 7.701736 BFGS: 72 15:59:44 -252.769862 7.956227 BFGS: 73 15:59:44 -254.290837 8.189913 BFGS: 74 15:59:45 -255.892366 8.441816 BFGS: 75 15:59:45 -257.562876 8.658619 BFGS: 76 15:59:45 -259.315442 8.912299 BFGS: 77 15:59:45 -261.063672 9.123415 BFGS: 78 15:59:45 -262.785179 9.282224 BFGS: 79 15:59:45 -264.460628 9.383570 BFGS: 80 15:59:45 -266.084661 9.661945 BFGS: 81 15:59:45 -267.668457 10.536076 BFGS: 82 15:59:45 -269.228852 11.376060 BFGS: 83 15:59:45 -270.782240 12.199394 BFGS: 84 15:59:45 -272.336476 13.022685 BFGS: 85 15:59:45 -273.891013 13.864209 BFGS: 86 15:59:45 -275.445052 14.714024 BFGS: 87 15:59:45 -276.999222 15.574917 BFGS: 88 15:59:46 -278.552188 16.439106 BFGS: 89 15:59:46 -280.101565 17.318780 BFGS: 90 15:59:46 -281.644687 18.197716 BFGS: 91 15:59:46 -283.176472 19.072896 BFGS: 92 15:59:46 -284.695810 19.943151 BFGS: 93 15:59:46 -286.198353 20.804001 BFGS: 94 15:59:46 -287.682401 21.654246 BFGS: 95 15:59:46 -289.144835 22.488851 BFGS: 96 15:59:46 -290.586100 23.314039 BFGS: 97 15:59:46 -292.007921 24.132833 BFGS: 98 15:59:46 -293.414346 24.944699 BFGS: 99 15:59:46 -294.809802 25.757890 BFGS: 100 15:59:46 -296.200778 26.565437 BFGS: 101 15:59:46 -297.591550 27.386261 BFGS: 102 15:59:46 -298.983990 28.210675 BFGS: 103 15:59:47 -300.390029 29.093621 BFGS: 104 15:59:47 -301.852453 29.756002 BFGS: 105 15:59:47 -303.455223 30.674648 BFGS: 106 15:59:47 -305.092309 30.994131 BFGS: 107 15:59:47 -306.961284 32.338601 BFGS: 108 15:59:47 -308.952755 31.516962 BFGS: 109 15:59:47 -310.613456 28.498719 BFGS: 110 15:59:47 -313.274048 29.856644 BFGS: 111 15:59:47 -316.239163 30.192833 BFGS: 112 15:59:47 -319.432777 30.838860 BFGS: 113 15:59:47 -322.961559 30.654080 BFGS: 114 15:59:47 -326.631232 31.605250 BFGS: 115 15:59:47 -330.063666 33.288943 BFGS: 116 15:59:47 -334.451307 31.465953 BFGS: 117 15:59:48 -338.512825 30.414490 BFGS: 118 15:59:48 -341.939621 28.252433 BFGS: 119 15:59:48 -346.668734 28.783828 BFGS: 120 15:59:48 -351.109439 28.854808 BFGS: 121 15:59:48 -355.359392 28.749915 BFGS: 122 15:59:48 -359.317004 28.598250 BFGS: 123 15:59:48 -363.006059 28.439391 BFGS: 124 15:59:48 -366.465106 28.295244 BFGS: 125 15:59:48 -369.745722 28.170374 BFGS: 126 15:59:48 -372.890038 28.068798 BFGS: 127 15:59:48 -375.933135 27.975768 BFGS: 128 15:59:48 -378.898567 27.885696 BFGS: 129 15:59:48 -381.811398 27.793239 BFGS: 130 15:59:48 -384.686255 27.685064 BFGS: 131 15:59:48 -387.531553 27.569288 BFGS: 132 15:59:48 -390.356314 27.441569 BFGS: 133 15:59:48 -393.164932 27.292679 BFGS: 134 15:59:49 -395.958941 27.130478 BFGS: 135 15:59:49 -398.742577 26.952028 BFGS: 136 15:59:49 -401.517309 26.765840 BFGS: 137 15:59:49 -404.288813 27.105819 BFGS: 138 15:59:49 -407.061132 27.646597 BFGS: 139 15:59:49 -409.834327 28.208335 BFGS: 140 15:59:49 -412.617712 28.783654 BFGS: 141 15:59:49 -415.408339 29.376120 BFGS: 142 15:59:49 -418.217822 29.968129 BFGS: 143 15:59:49 -421.034819 30.595101 BFGS: 144 15:59:49 -423.884005 31.207174 BFGS: 145 15:59:49 -426.727967 31.891250 BFGS: 146 15:59:49 -429.629647 32.494239 BFGS: 147 15:59:50 -432.500239 33.250711 BFGS: 148 15:59:50 -435.450454 33.850481 BFGS: 149 15:59:50 -438.366519 34.605443 BFGS: 150 15:59:50 -441.341091 35.270106 BFGS: 151 15:59:50 -444.309257 35.995131 BFGS: 152 15:59:50 -447.315890 36.688713 BFGS: 153 15:59:50 -450.309369 37.371042 BFGS: 154 15:59:50 -453.293758 38.061917 BFGS: 155 15:59:50 -456.239134 38.663362 BFGS: 156 15:59:50 -459.193028 39.368766 BFGS: 157 15:59:50 -462.101529 39.898257 BFGS: 158 15:59:51 -465.011274 40.511589 BFGS: 159 15:59:51 -467.890490 41.080039 BFGS: 160 15:59:51 -470.755729 41.557267 BFGS: 161 15:59:51 -473.595066 42.150561 BFGS: 162 15:59:51 -476.420443 42.479617 BFGS: 163 15:59:51 -479.210173 43.091649 BFGS: 164 15:59:51 -481.983021 43.312448 BFGS: 165 15:59:51 -484.710865 43.838217 BFGS: 166 15:59:51 -487.427428 44.070346 BFGS: 167 15:59:51 -490.084476 44.444289 BFGS: 168 15:59:51 -492.737341 44.694597 BFGS: 169 15:59:51 -495.315171 45.086157 BFGS: 170 15:59:52 -497.905635 46.702221 BFGS: 171 15:59:52 -500.419615 48.354250 BFGS: 172 15:59:52 -502.937310 49.903447 BFGS: 173 15:59:52 -505.408935 51.455943 BFGS: 174 15:59:52 -507.868019 52.914284 BFGS: 175 15:59:52 -510.312993 54.345052 BFGS: 176 15:59:52 -512.724580 55.709263 BFGS: 177 15:59:53 -515.148588 56.981355 BFGS: 178 15:59:53 -517.533026 58.234436 BFGS: 179 15:59:53 -519.949020 59.293577 BFGS: 180 15:59:53 -522.304401 60.447497 BFGS: 181 15:59:53 -524.721715 61.278594 BFGS: 182 15:59:53 -527.082208 62.207032 BFGS: 183 15:59:53 -529.471823 62.935846 BFGS: 184 15:59:54 -531.853913 63.561365 BFGS: 185 15:59:54 -534.229064 64.146605 BFGS: 186 15:59:54 -536.620709 64.466153 BFGS: 187 15:59:54 -538.976642 64.955376 BFGS: 188 15:59:54 -541.363699 65.593127 BFGS: 189 15:59:54 -543.695106 67.299291 BFGS: 190 15:59:55 -546.033066 68.710818 BFGS: 191 15:59:55 -548.317900 70.394875 BFGS: 192 15:59:55 -550.555804 71.471182 BFGS: 193 15:59:55 -552.737296 73.030146 BFGS: 194 15:59:55 -554.830594 73.983548 BFGS: 195 15:59:55 -556.850420 75.102206 BFGS: 196 15:59:55 -558.809636 75.997438 BFGS: 197 15:59:55 -560.700998 76.684840 BFGS: 198 15:59:55 -562.624994 77.464926 BFGS: 199 15:59:55 -564.516366 77.904329 BFGS: 200 15:59:55 -566.461337 78.365450 BFGS: 201 15:59:56 -568.444946 78.617788 BFGS: 202 15:59:56 -570.483744 78.758476 BFGS: 203 15:59:56 -572.616052 78.697940 BFGS: 204 15:59:56 -574.812125 78.535888 BFGS: 205 15:59:56 -577.093677 77.985867 BFGS: 206 15:59:56 -579.392482 77.552663 BFGS: 207 15:59:56 -581.626927 76.679256 BFGS: 208 15:59:56 -583.746390 76.173549 BFGS: 209 15:59:56 -585.581775 75.378430 BFGS: 210 15:59:56 -588.114774 73.656153 BFGS: 211 15:59:57 -590.361343 72.645787 BFGS: 212 15:59:57 -592.680219 71.154667 BFGS: 213 15:59:57 -595.043209 69.679180 BFGS: 214 15:59:57 -597.436962 68.060392 BFGS: 215 15:59:57 -599.852999 66.296612 BFGS: 216 15:59:57 -602.271412 64.561129 BFGS: 217 15:59:57 -604.705961 62.820883 BFGS: 218 15:59:57 -607.094079 62.445450 BFGS: 219 15:59:57 -609.488174 63.013764 BFGS: 220 15:59:57 -611.815930 64.491698 BFGS: 221 15:59:57 -614.042521 66.121842 BFGS: 222 15:59:57 -616.321474 67.598853 BFGS: 223 15:59:58 -618.363912 69.113562 BFGS: 224 15:59:58 -620.590503 70.473239 BFGS: 225 15:59:58 -622.597326 71.907456 BFGS: 226 15:59:58 -624.622489 72.989648 BFGS: 227 15:59:58 -626.816686 74.317765 BFGS: 228 15:59:58 -628.879273 75.188130 BFGS: 229 15:59:58 -631.189260 76.187502 BFGS: 230 15:59:58 -633.486998 77.050637 BFGS: 231 15:59:58 -635.897313 77.710707 BFGS: 232 15:59:58 -638.448943 78.432515 BFGS: 233 15:59:58 -641.070093 78.914126 BFGS: 234 15:59:58 -643.851357 79.484578 BFGS: 235 15:59:58 -646.643712 79.684163 BFGS: 236 15:59:58 -649.690830 80.172811 BFGS: 237 15:59:58 -652.651633 80.087347 BFGS: 238 15:59:58 -655.840994 80.128757 BFGS: 239 15:59:58 -659.002962 79.814672 BFGS: 240 15:59:58 -662.252383 79.294379 BFGS: 241 15:59:58 -665.526132 78.658021 BFGS: 242 15:59:58 -668.876926 77.588663 BFGS: 243 15:59:58 -672.331378 76.580780 BFGS: 244 15:59:58 -675.871162 74.725027 BFGS: 245 15:59:59 -679.482009 73.651161 BFGS: 246 15:59:59 -682.832611 71.357460 BFGS: 247 15:59:59 -686.297485 69.649024 BFGS: 248 15:59:59 -689.520810 67.514225 BFGS: 249 15:59:59 -692.778075 65.550328 BFGS: 250 15:59:59 -695.896841 63.484243 BFGS: 251 15:59:59 -699.064982 61.408979 BFGS: 252 15:59:59 -702.169940 59.350864 BFGS: 253 15:59:59 -705.299662 57.214462 BFGS: 254 15:59:59 -708.412518 55.125342 BFGS: 255 15:59:59 -711.553954 53.678286 BFGS: 256 15:59:59 -714.698708 53.735044 BFGS: 257 15:59:59 -717.877236 53.742098 BFGS: 258 15:59:59 -721.060772 53.635735 BFGS: 259 15:59:59 -724.285820 53.458670 BFGS: 260 15:59:59 -727.546136 53.114506 BFGS: 261 15:59:59 -730.842067 52.555669 BFGS: 262 15:59:59 -734.226148 51.865590 BFGS: 263 15:59:59 -737.608151 50.747979 BFGS: 264 15:59:59 -741.140683 49.615606 BFGS: 265 15:59:59 -744.656449 47.856531 BFGS: 266 15:59:59 -748.366431 46.061559 BFGS: 267 15:59:59 -752.107280 43.705174 BFGS: 268 15:59:59 -755.835228 41.215070 BFGS: 269 15:59:59 -759.373493 38.758578 BFGS: 270 16:00:00 -763.035977 35.709738 BFGS: 271 16:00:00 -766.556864 33.288056 BFGS: 272 16:00:00 -770.277020 29.918380 BFGS: 273 16:00:00 -774.005109 27.118045 BFGS: 274 16:00:00 -777.933884 23.865996 BFGS: 275 16:00:00 -782.032273 20.661967 BFGS: 276 16:00:00 -785.977439 17.703975 BFGS: 277 16:00:00 -789.737759 14.963908 BFGS: 278 16:00:00 -793.352518 14.953310 BFGS: 279 16:00:00 -796.869082 14.961945 BFGS: 280 16:00:00 -800.290804 14.843473 BFGS: 281 16:00:00 -803.636432 15.135569 BFGS: 282 16:00:00 -806.898919 15.669782 BFGS: 283 16:00:00 -810.083689 16.035280 BFGS: 284 16:00:00 -813.177913 16.212548 BFGS: 285 16:00:00 -816.179296 16.094737 BFGS: 286 16:00:00 -818.844798 15.940681 BFGS: 287 16:00:00 -821.074958 16.969361 BFGS: 288 16:00:00 -822.934241 17.972232 BFGS: 289 16:00:00 -824.479716 18.938527 BFGS: 290 16:00:00 -825.753137 19.857150 BFGS: 291 16:00:00 -826.795406 20.704685 BFGS: 292 16:00:00 -827.651714 21.460196 BFGS: 293 16:00:00 -828.384567 22.064271 BFGS: 294 16:00:00 -829.053504 22.466006 BFGS: 295 16:00:00 -829.687373 22.566279 BFGS: 296 16:00:00 -830.346569 22.465317 BFGS: 297 16:00:00 -831.069038 22.155184 BFGS: 298 16:00:00 -831.850431 21.781340 BFGS: 299 16:00:00 -832.702950 21.287746 BFGS: 300 16:00:01 -833.603739 20.811382 BFGS: 301 16:00:01 -834.559479 20.233348 BFGS: 302 16:00:01 -835.547986 19.655259 BFGS: 303 16:00:01 -836.581128 18.931924 BFGS: 304 16:00:01 -837.637015 18.204090 BFGS: 305 16:00:01 -838.654641 17.390390 BFGS: 306 16:00:01 -839.661786 17.174319 BFGS: 307 16:00:01 -840.637029 17.470025 BFGS: 308 16:00:01 -841.642457 17.535089 BFGS: 309 16:00:01 -842.636499 17.579770 BFGS: 310 16:00:01 -843.661652 17.490815 BFGS: 311 16:00:01 -844.685913 17.360676 BFGS: 312 16:00:01 -845.708483 17.174506 BFGS: 313 16:00:01 -846.703701 16.942454 BFGS: 314 16:00:01 -847.657668 16.698985 BFGS: 315 16:00:01 -848.590616 16.424988 BFGS: 316 16:00:01 -849.496371 16.146821 BFGS: 317 16:00:01 -850.384588 15.852001 BFGS: 318 16:00:01 -851.252351 15.554638 BFGS: 319 16:00:01 -852.105249 15.249419 BFGS: 320 16:00:01 -852.940391 14.942762 BFGS: 321 16:00:01 -853.760567 14.635927 BFGS: 322 16:00:01 -854.563752 14.324529 BFGS: 323 16:00:01 -855.351820 14.013464 BFGS: 324 16:00:01 -856.121938 13.700571 BFGS: 325 16:00:02 -856.873828 13.385564 BFGS: 326 16:00:02 -857.608520 13.065503 BFGS: 327 16:00:02 -858.322126 12.747696 BFGS: 328 16:00:02 -859.017964 12.422041 BFGS: 329 16:00:03 -859.688585 12.097545 BFGS: 330 16:00:03 -860.341318 11.764048 BFGS: 331 16:00:03 -860.963271 11.424460 BFGS: 332 16:00:04 -861.569686 11.070463 BFGS: 333 16:00:04 -862.135641 10.710065 BFGS: 334 16:00:04 -862.687052 10.837124 BFGS: 335 16:00:04 -863.192226 11.147714 BFGS: 336 16:00:05 -863.679281 11.431099 BFGS: 337 16:00:05 -864.121197 11.777607 BFGS: 338 16:00:05 -864.542733 12.139800 BFGS: 339 16:00:06 -864.915698 12.509513 BFGS: 340 16:00:06 -865.277216 12.976863 BFGS: 341 16:00:06 -865.583713 13.344672 BFGS: 342 16:00:06 -865.891228 13.884932 BFGS: 343 16:00:06 -866.164770 14.303223 BFGS: 344 16:00:07 -866.440268 14.805380 BFGS: 345 16:00:07 -866.709272 15.233099 BFGS: 346 16:00:07 -866.981511 15.659301 BFGS: 347 16:00:07 -867.254815 16.024157 BFGS: 348 16:00:07 -867.530038 16.364551 BFGS: 349 16:00:08 -867.805462 16.647554 BFGS: 350 16:00:08 -868.080878 16.907357 BFGS: 351 16:00:08 -868.355604 17.122362 BFGS: 352 16:00:08 -868.628901 17.317986 BFGS: 353 16:00:08 -868.900720 17.486113 BFGS: 354 16:00:09 -869.170651 17.639578 BFGS: 355 16:00:09 -869.438575 17.776281 BFGS: 356 16:00:10 -869.704697 17.907415 BFGS: 357 16:00:10 -869.969060 18.020739 BFGS: 358 16:00:10 -870.232037 18.128669 BFGS: 359 16:00:11 -870.493906 18.226803 BFGS: 360 16:00:11 -870.754935 18.319187 BFGS: 361 16:00:11 -871.015268 18.404798 BFGS: 362 16:00:12 -871.275306 18.483552 BFGS: 363 16:00:12 -871.534933 18.553889 BFGS: 364 16:00:13 -871.794990 18.618939 BFGS: 365 16:00:13 -872.054547 18.675197 BFGS: 366 16:00:13 -872.314715 18.721298 BFGS: 367 16:00:13 -872.574745 18.761665 BFGS: 368 16:00:14 -872.835460 18.792473 BFGS: 369 16:00:14 -873.096255 18.810963 BFGS: 370 16:00:14 -873.358017 18.818476 BFGS: 371 16:00:14 -873.620012 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12.136227 BFGS: 664 16:01:12 -960.829489 11.803939 BFGS: 665 16:01:12 -961.099212 11.397950 BFGS: 666 16:01:13 -961.360376 10.926431 BFGS: 667 16:01:13 -961.612654 10.335989 BFGS: 668 16:01:13 -961.841951 9.646852 BFGS: 669 16:01:13 -962.049373 8.748194 BFGS: 670 16:01:14 -962.223830 7.893361 BFGS: 671 16:01:14 -962.370140 7.227056 BFGS: 672 16:01:14 -962.501638 6.733680 BFGS: 673 16:01:14 -962.619713 6.257030 BFGS: 674 16:01:15 -962.732328 5.813519 BFGS: 675 16:01:15 -962.835195 5.299140 BFGS: 676 16:01:15 -962.946731 4.765766 BFGS: 677 16:01:15 -963.050409 4.309169 BFGS: 678 16:01:15 -963.205064 4.821750 BFGS: 679 16:01:16 -963.314514 4.788401 BFGS: 680 16:01:16 -963.395818 4.506381 BFGS: 681 16:01:16 -963.465151 4.169769 BFGS: 682 16:01:16 -963.520528 3.997199 BFGS: 683 16:01:17 -963.564811 3.826816 BFGS: 684 16:01:17 -963.599526 3.576819 BFGS: 685 16:01:17 -963.630615 3.258263 BFGS: 686 16:01:17 -963.666992 2.765961 BFGS: 687 16:01:17 -963.720218 2.685892 BFGS: 688 16:01:17 -963.795936 2.895726 BFGS: 689 16:01:18 -963.867694 2.665521 BFGS: 690 16:01:18 -963.930405 2.008903 BFGS: 691 16:01:18 -963.985658 2.013642 BFGS: 692 16:01:19 -964.050214 1.457350 BFGS: 693 16:01:19 -964.085625 1.248428 BFGS: 694 16:01:19 -964.104979 1.100360 BFGS: 695 16:01:20 -964.111005 1.037104 BFGS: 696 16:01:20 -964.113281 1.000910 BFGS: 697 16:01:20 -964.115834 0.869187 BFGS: 698 16:01:20 -964.116547 0.890532 BFGS: 699 16:01:21 -964.117164 0.892969 BFGS: 700 16:01:21 -964.117915 0.892203 BFGS: 701 16:01:21 -964.119198 0.916788 BFGS: 702 16:01:21 -964.121127 0.966587 BFGS: 703 16:01:21 -964.123232 0.989106 BFGS: 704 16:01:22 -964.125566 0.980400 BFGS: 705 16:01:22 -964.127553 0.948094 BFGS: 706 16:01:22 -964.129492 0.918948 BFGS: 707 16:01:22 -964.131151 0.915663 BFGS: 708 16:01:23 -964.132782 0.925758 BFGS: 709 16:01:23 -964.134424 0.922106 BFGS: 710 16:01:23 -964.136180 0.880293 BFGS: 711 16:01:23 -964.137601 0.805053 BFGS: 712 16:01:23 -964.138642 0.717468 BFGS: 713 16:01:23 -964.139455 0.632959 BFGS: 714 16:01:24 -964.140438 0.567958 BFGS: 715 16:01:24 -964.141731 0.540787 BFGS: 716 16:01:24 -964.143444 0.487254 BFGS: 717 16:01:24 -964.145235 0.413018 BFGS: 718 16:01:24 -964.146937 0.333641 BFGS: 719 16:01:25 -964.148173 0.230609 BFGS: 720 16:01:25 -964.148916 0.123884 BFGS: 721 16:01:25 -964.149262 0.078462 BFGS: 722 16:01:25 -964.149412 0.045578 BFGS: 723 16:01:26 -964.149473 0.025470 BFGS: 724 16:01:26 -964.149494 0.016752 BFGS: 725 16:01:26 -964.149500 0.011459 BFGS: 726 16:01:26 -964.149502 0.006755 BFGS: 727 16:01:27 -964.149503 0.003481 BFGS: 728 16:01:27 -964.149503 0.001742 BFGS: 729 16:01:27 -964.149503 0.001561 BFGS: 730 16:01:27 -964.149503 0.001094 BFGS: 731 16:01:28 -964.149503 0.000500 BFGS: 732 16:01:28 -964.149503 0.000253 BFGS: 733 16:01:28 -964.149503 0.000174 BFGS: 734 16:01:28 -964.149503 0.000110 BFGS: 735 16:01:29 -964.149503 0.000065 BFGS: 736 16:01:29 -964.149503 0.000033 BFGS: 737 16:01:29 -964.149503 0.000021 BFGS: 738 16:01:29 -964.149503 0.000009 BFGS: 739 16:01:29 -964.149503 0.000002 BFGS: 740 16:01:29 -964.149503 0.000001 BFGS: 741 16:01:30 -964.149503 0.000001 BFGS: 742 16:01:30 -964.149503 0.000001 BFGS: 743 16:01:30 -964.149503 0.000000 BFGS: 744 16:01:30 -964.149503 0.000000 BFGS: 745 16:01:31 -964.149503 0.000000 BFGS: 746 16:01:31 -964.149503 0.000000 BFGS: 747 16:01:31 -964.149503 0.000000 BFGS: 748 16:01:31 -964.149503 0.000000 BFGS: 749 16:01:32 -964.149503 0.000000 BFGS: 750 16:01:32 -964.149503 0.000000 BFGS: 751 16:01:32 -964.149503 0.000000 BFGS: 752 16:01:32 -964.149503 0.000000 BFGS: 753 16:01:33 -964.149503 0.000000 BFGS: 754 16:01:33 -964.149503 0.000000 BFGS: 755 16:01:33 -964.149503 0.000000 BFGS: 756 16:01:33 -964.149503 0.000000 BFGS: 757 16:01:34 -964.149503 0.000000 BFGS: 758 16:01:34 -964.149503 0.000000 BFGS: 759 16:01:34 -964.149503 0.000000 BFGS: 760 16:01:35 -964.149503 0.000000 BFGS: 761 16:01:35 -964.149503 0.000000 BFGS: 762 16:01:35 -964.149503 0.000000 Minimization converged after 762 steps. Maximum force component: 1.372455001627222e-08 eV/Angstrom Maximum stress component: 3.7950894209460034e-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 = [[0.76143816 0.15654378 0.040103 ] [0.23856184 0.84345622 0.959897 ] [0.56027795 0.95936608 0.23996133] [0.43972205 0.04063392 0.76003867] [0.27856977 0.47830994 0.11900356] [0.72143023 0.52169006 0.88099644] [0.60038466 0.60051505 0.39994287] [0.39961534 0.39948495 0.60005713] [0.11972864 0.91887774 0.47938122] [0.88027136 0.08112226 0.52061878] [0.03966999 0.63770747 0.15812928] [0.96033001 0.36229253 0.84187072] [0.52054616 0.31991127 0.07992666] [0.47945384 0.68008873 0.92007334] [0.32072928 0.11997307 0.28012178] [0.67927072 0.88002693 0.71987822] [0.15996977 0.55889018 0.63849175] [0.84003023 0.44110982 0.36150825] [0.07934334 0.27654205 0.31651217] [0.92065666 0.72345795 0.68348783] [0.19851008 0.20016418 0.80087597] [0.80148992 0.79983582 0.19912403] [0.36002388 0.75920719 0.43953393] [0.63997612 0.24079281 0.56046607]] cellpar = Cell([[6.776838705675288, -2.8978236764751286, -1.3742030237834892], [0.0935946509131081, 3.444124992754842, 1.058492211446255], [-0.3625384823597278, -4.18909152111416, 5.467396929868316]]) forces = [[ 2.12907466e-09 5.74373761e-10 -5.68189562e-09] [-2.12907466e-09 -5.74373761e-10 5.68189562e-09] [-3.67708248e-09 -7.22534245e-09 1.16431119e-09] [ 3.67708248e-09 7.22534245e-09 -1.16431119e-09] [-4.87989107e-10 5.43548927e-09 -3.76304440e-09] [ 4.87989107e-10 -5.43548927e-09 3.76304440e-09] [ 1.14381741e-09 4.43274916e-09 -6.67697231e-09] [-1.14381741e-09 -4.43274916e-09 6.67697231e-09] [-6.14988707e-09 1.42067359e-09 -4.32181124e-09] [ 6.14988707e-09 -1.42067359e-09 4.32181124e-09] [ 4.73729347e-09 -3.10731063e-09 2.71605272e-09] [-4.73729347e-09 3.10731063e-09 -2.71605272e-09] [-1.89593985e-09 1.48674336e-09 -1.53140682e-09] [ 1.89593985e-09 -1.48674336e-09 1.53140682e-09] [ 1.05771487e-08 2.08108090e-09 4.75990814e-09] [-1.05771487e-08 -2.08108090e-09 -4.75990814e-09] [-3.27436207e-09 -8.35924685e-09 -1.37245500e-08] [ 3.27436207e-09 8.35924685e-09 1.37245500e-08] [-1.29094108e-08 -7.90021950e-09 2.81081216e-09] [ 1.29094108e-08 7.90021950e-09 -2.81081216e-09] [-2.30617096e-09 -4.71946658e-10 6.76680124e-09] [ 2.30617096e-09 4.71946658e-10 -6.76680124e-09] [-1.05950643e-08 2.92288876e-09 -9.87225458e-09] [ 1.05950643e-08 -2.92288876e-09 9.87225458e-09]] stress = [-3.79508942e-10 -2.22289775e-10 6.49518224e-11 -2.39934979e-10 9.66315514e-11 1.84442307e-10] energy per atom = -40.17289596008659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0