element(s): ['P'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1011', '0.89680332', '0.59179693', '89.5024', '0.83939068', '0.75488999', '0.71903751', '0.44911368', '0.65074161', '0.87825322', '0.74761426'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P'] representative atom coordinates = [[0.16060932 0. 0.24511001] [0.28096249 0. 0.55088632] [0.34925839 0.87825322 0.25238574]] spacegroup = 12 cell = [[10.1011, 0, 0], [0, 9.0587, 0], [0.051915095889997, 0, 5.9775745635516]] ========================================= Step Time Energy fmax BFGS: 0 16:14:07 -133.703139 8.5602 BFGS: 1 16:14:07 -136.100328 5.4044 BFGS: 2 16:14:07 -136.872826 3.2080 BFGS: 3 16:14:07 -137.248479 3.1759 BFGS: 4 16:14:07 -137.660440 2.9929 BFGS: 5 16:14:07 -138.078129 3.1294 BFGS: 6 16:14:07 -138.494086 3.3037 BFGS: 7 16:14:07 -138.930277 3.3435 BFGS: 8 16:14:07 -139.378480 3.4249 BFGS: 9 16:14:07 -139.839041 3.4782 BFGS: 10 16:14:07 -140.312557 3.5568 BFGS: 11 16:14:07 -140.799112 3.6192 BFGS: 12 16:14:07 -141.299526 3.6981 BFGS: 13 16:14:07 -141.814621 3.7710 BFGS: 14 16:14:07 -142.346716 3.8540 BFGS: 15 16:14:07 -142.895674 3.9368 BFGS: 16 16:14:07 -143.461856 4.0242 BFGS: 17 16:14:07 -144.045675 4.1081 BFGS: 18 16:14:07 -144.650331 4.2045 BFGS: 19 16:14:07 -145.272780 4.2915 BFGS: 20 16:14:07 -145.915995 4.3863 BFGS: 21 16:14:07 -146.580232 4.4763 BFGS: 22 16:14:07 -147.268726 4.6069 BFGS: 23 16:14:07 -147.977588 4.7074 BFGS: 24 16:14:07 -148.713686 4.8134 BFGS: 25 16:14:07 -149.477049 4.9180 BFGS: 26 16:14:07 -150.267424 5.0261 BFGS: 27 16:14:07 -151.077565 5.1907 BFGS: 28 16:14:07 -151.910297 5.3618 BFGS: 29 16:14:07 -152.766121 5.5412 BFGS: 30 16:14:07 -153.645585 5.7366 BFGS: 31 16:14:07 -154.547213 5.9306 BFGS: 32 16:14:07 -155.472978 6.1374 BFGS: 33 16:14:07 -156.423860 6.3532 BFGS: 34 16:14:07 -157.401657 6.5888 BFGS: 35 16:14:07 -158.407200 6.8297 BFGS: 36 16:14:07 -159.442772 7.0835 BFGS: 37 16:14:07 -160.510811 7.3542 BFGS: 38 16:14:07 -161.616264 7.6386 BFGS: 39 16:14:07 -162.760713 7.9450 BFGS: 40 16:14:07 -163.948272 8.2692 BFGS: 41 16:14:07 -165.183545 8.6134 BFGS: 42 16:14:07 -166.472709 8.9792 BFGS: 43 16:14:07 -167.820457 9.3610 BFGS: 44 16:14:07 -169.236363 9.7685 BFGS: 45 16:14:07 -170.728996 10.2025 BFGS: 46 16:14:07 -172.307966 10.6786 BFGS: 47 16:14:07 -173.983363 11.1713 BFGS: 48 16:14:07 -175.767460 11.6913 BFGS: 49 16:14:08 -177.670543 12.2335 BFGS: 50 16:14:08 -179.708397 12.8327 BFGS: 51 16:14:08 -181.887424 13.4387 BFGS: 52 16:14:08 -184.223412 14.0664 BFGS: 53 16:14:08 -186.727474 14.7109 BFGS: 54 16:14:08 -189.411547 15.3630 BFGS: 55 16:14:08 -192.283268 16.0100 BFGS: 56 16:14:08 -195.347151 16.6319 BFGS: 57 16:14:08 -198.602881 17.2015 BFGS: 58 16:14:08 -202.043366 17.7228 BFGS: 59 16:14:08 -205.623257 18.0553 BFGS: 60 16:14:08 -209.327184 18.1848 BFGS: 61 16:14:08 -213.080703 18.0437 BFGS: 62 16:14:08 -216.739633 17.5461 BFGS: 63 16:14:08 -220.116204 16.7378 BFGS: 64 16:14:08 -223.089493 15.7478 BFGS: 65 16:14:08 -225.644174 14.7267 BFGS: 66 16:14:08 -227.840978 13.7790 BFGS: 67 16:14:08 -229.770002 12.9557 BFGS: 68 16:14:08 -231.417501 12.2988 BFGS: 69 16:14:08 -232.938411 11.7801 BFGS: 70 16:14:08 -234.401946 11.3063 BFGS: 71 16:14:08 -235.838597 10.8247 BFGS: 72 16:14:08 -237.263757 10.3526 BFGS: 73 16:14:08 -238.685066 9.8742 BFGS: 74 16:14:08 -240.106164 9.3914 BFGS: 75 16:14:08 -241.528695 9.5005 BFGS: 76 16:14:08 -242.953465 9.6862 BFGS: 77 16:14:08 -244.378845 9.8807 BFGS: 78 16:14:08 -245.805903 10.1070 BFGS: 79 16:14:08 -247.223891 10.3119 BFGS: 80 16:14:08 -248.639736 10.5137 BFGS: 81 16:14:08 -250.054939 10.7194 BFGS: 82 16:14:08 -251.467330 10.9189 BFGS: 83 16:14:08 -252.880273 11.1350 BFGS: 84 16:14:08 -254.290580 11.3420 BFGS: 85 16:14:08 -255.704893 11.5702 BFGS: 86 16:14:08 -257.123412 11.7802 BFGS: 87 16:14:08 -258.549252 12.0218 BFGS: 88 16:14:08 -259.973477 12.2297 BFGS: 89 16:14:08 -261.407397 12.4761 BFGS: 90 16:14:08 -262.843617 12.7043 BFGS: 91 16:14:08 -264.315848 13.0113 BFGS: 92 16:14:08 -265.842476 13.7293 BFGS: 93 16:14:08 -267.370354 14.5478 BFGS: 94 16:14:08 -269.008560 15.3475 BFGS: 95 16:14:08 -270.622246 16.2895 BFGS: 96 16:14:08 -272.263266 17.3012 BFGS: 97 16:14:08 -274.044172 17.9106 BFGS: 98 16:14:08 -275.871146 18.5752 BFGS: 99 16:14:08 -277.786667 19.1672 BFGS: 100 16:14:08 -279.800013 19.7183 BFGS: 101 16:14:08 -281.925745 20.2382 BFGS: 102 16:14:08 -284.183861 20.7166 BFGS: 103 16:14:08 -286.589799 21.1447 BFGS: 104 16:14:08 -289.159440 21.5429 BFGS: 105 16:14:08 -291.916319 21.8915 BFGS: 106 16:14:08 -294.883796 22.1818 BFGS: 107 16:14:08 -298.083310 22.4152 BFGS: 108 16:14:08 -301.533054 22.5961 BFGS: 109 16:14:08 -305.249682 22.7297 BFGS: 110 16:14:08 -309.259901 22.8097 BFGS: 111 16:14:08 -313.573849 23.4574 BFGS: 112 16:14:08 -318.209309 24.1321 BFGS: 113 16:14:08 -323.188655 24.8462 BFGS: 114 16:14:08 -328.498750 25.5808 BFGS: 115 16:14:09 -333.978807 26.3995 BFGS: 116 16:14:09 -339.335354 27.0776 BFGS: 117 16:14:09 -344.403476 27.7301 BFGS: 118 16:14:09 -349.133785 28.3878 BFGS: 119 16:14:09 -353.766761 29.0687 BFGS: 120 16:14:09 -359.106793 29.8733 BFGS: 121 16:14:09 -364.567637 30.5757 BFGS: 122 16:14:09 -370.180449 31.1855 BFGS: 123 16:14:09 -375.907777 31.6541 BFGS: 124 16:14:09 -380.713622 31.8499 BFGS: 125 16:14:09 -384.654719 31.9539 BFGS: 126 16:14:09 -388.187870 32.0417 BFGS: 127 16:14:09 -391.530297 32.0222 BFGS: 128 16:14:09 -394.755501 31.8329 BFGS: 129 16:14:10 -397.869569 31.4767 BFGS: 130 16:14:10 -400.859240 30.9780 BFGS: 131 16:14:10 -403.700161 30.3694 BFGS: 132 16:14:10 -406.445662 29.6823 BFGS: 133 16:14:10 -409.125716 28.9467 BFGS: 134 16:14:10 -411.764406 28.3553 BFGS: 135 16:14:10 -414.403191 28.9050 BFGS: 136 16:14:10 -417.055649 29.3820 BFGS: 137 16:14:10 -419.741315 29.7856 BFGS: 138 16:14:10 -422.485251 30.1166 BFGS: 139 16:14:10 -425.260798 30.3550 BFGS: 140 16:14:10 -428.059614 31.5810 BFGS: 141 16:14:10 -430.874215 33.0887 BFGS: 142 16:14:10 -433.721377 34.4950 BFGS: 143 16:14:10 -436.594516 35.8300 BFGS: 144 16:14:10 -439.495615 37.0071 BFGS: 145 16:14:10 -442.411068 38.0698 BFGS: 146 16:14:10 -445.334911 38.9213 BFGS: 147 16:14:10 -448.240160 39.6167 BFGS: 148 16:14:10 -451.127343 39.9771 BFGS: 149 16:14:10 -453.965520 40.2118 BFGS: 150 16:14:11 -456.758410 39.9503 BFGS: 151 16:14:11 -459.467738 39.7595 BFGS: 152 16:14:11 -462.128162 38.5982 BFGS: 153 16:14:11 -464.669716 38.3990 BFGS: 154 16:14:11 -467.181084 36.2214 BFGS: 155 16:14:11 -469.579405 35.3821 BFGS: 156 16:14:11 -471.919112 33.2922 BFGS: 157 16:14:11 -474.194982 31.4100 BFGS: 158 16:14:11 -476.410121 29.0293 BFGS: 159 16:14:11 -478.452077 26.6881 BFGS: 160 16:14:11 -480.286390 25.2914 BFGS: 161 16:14:11 -482.015198 25.5547 BFGS: 162 16:14:11 -483.657343 25.7760 BFGS: 163 16:14:11 -485.137940 25.9620 BFGS: 164 16:14:11 -486.450391 26.1726 BFGS: 165 16:14:11 -487.646483 26.3730 BFGS: 166 16:14:11 -488.772859 26.5785 BFGS: 167 16:14:11 -489.859352 26.8016 BFGS: 168 16:14:11 -490.924626 26.9858 BFGS: 169 16:14:11 -491.982577 27.1895 BFGS: 170 16:14:11 -493.039508 27.3697 BFGS: 171 16:14:11 -494.098413 27.5383 BFGS: 172 16:14:11 -495.153265 27.6925 BFGS: 173 16:14:11 -496.166015 27.9393 BFGS: 174 16:14:11 -497.188139 28.2037 BFGS: 175 16:14:11 -498.213336 28.5182 BFGS: 176 16:14:11 -499.241183 28.8456 BFGS: 177 16:14:11 -500.269206 29.1641 BFGS: 178 16:14:12 -501.301101 29.4580 BFGS: 179 16:14:12 -502.338571 29.7362 BFGS: 180 16:14:12 -503.380845 29.9993 BFGS: 181 16:14:12 -504.428447 30.2396 BFGS: 182 16:14:12 -505.480598 30.4846 BFGS: 183 16:14:12 -506.538517 30.7274 BFGS: 184 16:14:12 -507.593437 30.9394 BFGS: 185 16:14:12 -508.657949 31.1385 BFGS: 186 16:14:12 -509.729128 31.3559 BFGS: 187 16:14:12 -510.796779 31.5368 BFGS: 188 16:14:12 -511.874427 31.7091 BFGS: 189 16:14:12 -512.958397 31.8851 BFGS: 190 16:14:12 -514.044049 32.0388 BFGS: 191 16:14:12 -515.137750 32.1850 BFGS: 192 16:14:12 -516.237860 32.3167 BFGS: 193 16:14:12 -517.344259 32.4498 BFGS: 194 16:14:12 -518.456242 32.5705 BFGS: 195 16:14:12 -519.574580 32.6928 BFGS: 196 16:14:12 -520.697217 32.7969 BFGS: 197 16:14:12 -521.826322 32.8906 BFGS: 198 16:14:12 -522.963434 32.9706 BFGS: 199 16:14:12 -524.108582 33.0797 BFGS: 200 16:14:12 -525.258644 33.1392 BFGS: 201 16:14:12 -526.427842 33.1914 BFGS: 202 16:14:12 -527.621085 33.2339 BFGS: 203 16:14:12 -528.833296 33.2709 BFGS: 204 16:14:12 -530.066849 33.3252 BFGS: 205 16:14:12 -531.330833 33.3096 BFGS: 206 16:14:12 -532.604757 33.2803 BFGS: 207 16:14:12 -533.888161 33.2268 BFGS: 208 16:14:12 -535.177199 33.1532 BFGS: 209 16:14:12 -536.476386 33.0626 BFGS: 210 16:14:12 -537.786059 32.9477 BFGS: 211 16:14:12 -539.101447 32.8685 BFGS: 212 16:14:12 -540.435283 32.7092 BFGS: 213 16:14:13 -541.765540 32.5557 BFGS: 214 16:14:13 -543.102091 32.3707 BFGS: 215 16:14:13 -544.440110 32.1421 BFGS: 216 16:14:13 -545.779776 31.8980 BFGS: 217 16:14:13 -547.115834 31.6060 BFGS: 218 16:14:13 -548.449611 31.2927 BFGS: 219 16:14:13 -549.780849 30.9609 BFGS: 220 16:14:13 -551.108944 30.6093 BFGS: 221 16:14:13 -552.433043 30.2277 BFGS: 222 16:14:13 -553.749989 29.7963 BFGS: 223 16:14:13 -555.057139 29.3162 BFGS: 224 16:14:13 -556.357526 28.8407 BFGS: 225 16:14:13 -557.647123 28.2927 BFGS: 226 16:14:13 -558.924054 27.7478 BFGS: 227 16:14:13 -560.191679 27.1426 BFGS: 228 16:14:13 -561.443160 26.5402 BFGS: 229 16:14:13 -562.684297 25.8632 BFGS: 230 16:14:13 -563.901349 25.1514 BFGS: 231 16:14:13 -565.102262 24.9828 BFGS: 232 16:14:13 -566.281433 24.8184 BFGS: 233 16:14:13 -567.441486 24.6385 BFGS: 234 16:14:13 -568.578756 24.4466 BFGS: 235 16:14:13 -569.690237 24.2457 BFGS: 236 16:14:13 -570.776132 24.0351 BFGS: 237 16:14:13 -571.839495 24.2622 BFGS: 238 16:14:13 -572.860241 24.9865 BFGS: 239 16:14:13 -573.862437 25.6824 BFGS: 240 16:14:13 -574.819622 26.3309 BFGS: 241 16:14:13 -575.764662 26.9222 BFGS: 242 16:14:13 -576.655786 27.4412 BFGS: 243 16:14:13 -577.544170 27.9074 BFGS: 244 16:14:13 -578.368894 28.3323 BFGS: 245 16:14:13 -579.200410 28.6706 BFGS: 246 16:14:14 -579.958405 28.9224 BFGS: 247 16:14:14 -580.733521 29.0837 BFGS: 248 16:14:14 -581.438327 29.1197 BFGS: 249 16:14:14 -582.163175 29.0858 BFGS: 250 16:14:14 -582.829251 28.8925 BFGS: 251 16:14:14 -583.514364 28.6165 BFGS: 252 16:14:14 -584.159444 28.2224 BFGS: 253 16:14:14 -584.821190 28.2382 BFGS: 254 16:14:14 -585.456048 28.3985 BFGS: 255 16:14:14 -586.110066 28.7336 BFGS: 256 16:14:14 -586.747774 28.8204 BFGS: 257 16:14:14 -587.427076 28.9973 BFGS: 258 16:14:14 -588.068392 28.9987 BFGS: 259 16:14:14 -588.984804 28.8514 BFGS: 260 16:14:14 -589.849422 28.7189 BFGS: 261 16:14:14 -590.713584 28.5767 BFGS: 262 16:14:14 -591.577410 28.4324 BFGS: 263 16:14:14 -592.440465 28.2681 BFGS: 264 16:14:14 -593.299550 28.1039 BFGS: 265 16:14:14 -594.153453 27.8993 BFGS: 266 16:14:14 -594.998845 27.7363 BFGS: 267 16:14:14 -595.844034 27.5367 BFGS: 268 16:14:14 -596.698087 27.3839 BFGS: 269 16:14:14 -597.571959 27.1818 BFGS: 270 16:14:14 -598.469189 27.0750 BFGS: 271 16:14:14 -599.392332 28.2204 BFGS: 272 16:14:14 -600.348877 29.3355 BFGS: 273 16:14:14 -601.336142 30.4176 BFGS: 274 16:14:14 -602.349205 31.4840 BFGS: 275 16:14:14 -603.402320 32.4982 BFGS: 276 16:14:14 -604.470391 33.4758 BFGS: 277 16:14:15 -605.583357 34.4049 BFGS: 278 16:14:15 -606.719058 35.3112 BFGS: 279 16:14:15 -607.883729 36.1715 BFGS: 280 16:14:15 -609.070959 36.9827 BFGS: 281 16:14:15 -610.268611 37.7308 BFGS: 282 16:14:15 -611.472399 38.4361 BFGS: 283 16:14:15 -612.669377 39.0388 BFGS: 284 16:14:15 -613.871004 39.6722 BFGS: 285 16:14:15 -614.988292 39.9089 BFGS: 286 16:14:15 -616.152510 40.3129 BFGS: 287 16:14:15 -617.300845 40.7773 BFGS: 288 16:14:15 -618.437239 41.1553 BFGS: 289 16:14:15 -619.548836 41.4399 BFGS: 290 16:14:15 -620.632369 41.6759 BFGS: 291 16:14:15 -621.687640 41.8362 BFGS: 292 16:14:15 -622.712434 41.9524 BFGS: 293 16:14:15 -623.708147 42.0103 BFGS: 294 16:14:15 -624.673314 42.0341 BFGS: 295 16:14:15 -625.606777 42.0232 BFGS: 296 16:14:15 -626.508371 41.9450 BFGS: 297 16:14:15 -627.377619 41.8425 BFGS: 298 16:14:15 -628.214399 41.6710 BFGS: 299 16:14:15 -629.016203 41.4752 BFGS: 300 16:14:15 -629.784644 41.2259 BFGS: 301 16:14:15 -630.517095 40.9559 BFGS: 302 16:14:15 -631.215981 40.6370 BFGS: 303 16:14:15 -631.878549 40.2857 BFGS: 304 16:14:15 -632.508066 39.9067 BFGS: 305 16:14:15 -633.102285 39.5269 BFGS: 306 16:14:15 -633.664685 39.0974 BFGS: 307 16:14:15 -634.191349 38.6453 BFGS: 308 16:14:15 -634.689679 38.1109 BFGS: 309 16:14:16 -635.151177 37.6851 BFGS: 310 16:14:16 -635.589097 37.0647 BFGS: 311 16:14:16 -635.992242 36.6257 BFGS: 312 16:14:16 -636.376288 35.9905 BFGS: 313 16:14:16 -636.731312 35.5398 BFGS: 314 16:14:16 -637.069796 34.9055 BFGS: 315 16:14:16 -637.386898 34.4284 BFGS: 316 16:14:16 -637.691821 33.9703 BFGS: 317 16:14:16 -637.982824 34.2912 BFGS: 318 16:14:16 -638.266732 34.4980 BFGS: 319 16:14:16 -638.543615 34.7251 BFGS: 320 16:14:16 -638.818146 34.8657 BFGS: 321 16:14:16 -639.089287 35.0141 BFGS: 322 16:14:16 -639.360712 35.1037 BFGS: 323 16:14:16 -639.633175 35.1882 BFGS: 324 16:14:16 -639.908464 35.2100 BFGS: 325 16:14:16 -640.186151 35.2505 BFGS: 326 16:14:16 -640.468058 35.2136 BFGS: 327 16:14:16 -640.753453 35.1799 BFGS: 328 16:14:16 -641.043343 35.0975 BFGS: 329 16:14:16 -641.337195 35.0029 BFGS: 330 16:14:16 -641.635301 34.8815 BFGS: 331 16:14:16 -641.936970 34.7375 BFGS: 332 16:14:16 -642.242229 34.5796 BFGS: 333 16:14:16 -642.550544 34.4028 BFGS: 334 16:14:16 -642.862193 34.1893 BFGS: 335 16:14:16 -643.176309 33.9831 BFGS: 336 16:14:16 -643.492805 33.7243 BFGS: 337 16:14:16 -643.810904 33.4767 BFGS: 338 16:14:16 -644.130983 33.1877 BFGS: 339 16:14:17 -644.451619 32.9144 BFGS: 340 16:14:17 -644.773509 32.6028 BFGS: 341 16:14:17 -645.095745 32.2963 BFGS: 342 16:14:17 -645.418513 31.9600 BFGS: 343 16:14:17 -645.741219 31.6307 BFGS: 344 16:14:17 -646.063412 31.2813 BFGS: 345 16:14:17 -646.384331 30.9323 BFGS: 346 16:14:17 -646.704904 30.5753 BFGS: 347 16:14:17 -647.024639 30.1956 BFGS: 348 16:14:17 -647.343211 29.8212 BFGS: 349 16:14:17 -647.660710 29.4272 BFGS: 350 16:14:17 -647.976343 29.0472 BFGS: 351 16:14:17 -648.290680 28.6371 BFGS: 352 16:14:17 -648.603186 28.2445 BFGS: 353 16:14:17 -648.914243 27.8250 BFGS: 354 16:14:17 -649.223306 27.4230 BFGS: 355 16:14:17 -649.530724 26.9963 BFGS: 356 16:14:17 -649.836035 26.5867 BFGS: 357 16:14:17 -650.139694 26.1572 BFGS: 358 16:14:17 -650.440934 25.7576 BFGS: 359 16:14:17 -650.740366 25.3106 BFGS: 360 16:14:17 -651.037209 24.9084 BFGS: 361 16:14:17 -651.332291 24.4550 BFGS: 362 16:14:17 -651.624991 24.0443 BFGS: 363 16:14:17 -651.915932 23.5943 BFGS: 364 16:14:17 -652.204720 23.1798 BFGS: 365 16:14:17 -652.491656 22.7442 BFGS: 366 16:14:17 -652.776436 22.3127 BFGS: 367 16:14:17 -653.058813 21.8793 BFGS: 368 16:14:17 -653.339349 21.4479 BFGS: 369 16:14:18 -653.617973 21.0140 BFGS: 370 16:14:18 -653.894668 20.5830 BFGS: 371 16:14:18 -654.169460 20.1511 BFGS: 372 16:14:18 -654.442356 19.8379 BFGS: 373 16:14:18 -654.713377 20.2245 BFGS: 374 16:14:18 -654.982547 20.6055 BFGS: 375 16:14:18 -655.249588 20.9905 BFGS: 376 16:14:18 -655.514900 21.3702 BFGS: 377 16:14:18 -655.778421 21.7453 BFGS: 378 16:14:18 -656.040149 22.1152 BFGS: 379 16:14:18 -656.297781 22.4756 BFGS: 380 16:14:18 -656.547796 22.8203 BFGS: 381 16:14:18 -656.790638 23.1487 BFGS: 382 16:14:18 -657.026723 23.4600 BFGS: 383 16:14:18 -657.256435 23.7538 BFGS: 384 16:14:18 -657.480136 24.0292 BFGS: 385 16:14:18 -657.698156 24.2857 BFGS: 386 16:14:19 -657.910808 24.5226 BFGS: 387 16:14:19 -658.118375 24.7392 BFGS: 388 16:14:19 -658.321124 24.9349 BFGS: 389 16:14:19 -658.519322 25.1188 BFGS: 390 16:14:19 -658.713383 25.2659 BFGS: 391 16:14:19 -658.903198 25.3940 BFGS: 392 16:14:19 -659.089063 25.5042 BFGS: 393 16:14:19 -659.271140 25.5825 BFGS: 394 16:14:19 -659.449635 25.6380 BFGS: 395 16:14:19 -659.624574 25.6684 BFGS: 396 16:14:19 -659.796158 25.6722 BFGS: 397 16:14:19 -659.964467 25.6488 BFGS: 398 16:14:19 -660.129638 25.5974 BFGS: 399 16:14:19 -660.291788 25.5176 BFGS: 400 16:14:19 -660.451390 25.4028 BFGS: 401 16:14:19 -660.608048 25.2636 BFGS: 402 16:14:19 -660.762240 25.0293 BFGS: 403 16:14:19 -660.914098 24.8441 BFGS: 404 16:14:19 -661.063521 24.6272 BFGS: 405 16:14:19 -661.210092 24.3474 BFGS: 406 16:14:19 -661.354323 24.0487 BFGS: 407 16:14:19 -661.496334 23.7073 BFGS: 408 16:14:20 -661.636536 23.3219 BFGS: 409 16:14:20 -661.774376 22.9065 BFGS: 410 16:14:20 -661.910695 22.4364 BFGS: 411 16:14:20 -662.044863 21.9299 BFGS: 412 16:14:20 -662.178088 21.3562 BFGS: 413 16:14:20 -662.309775 20.7663 BFGS: 414 16:14:20 -662.441457 20.1229 BFGS: 415 16:14:20 -662.572285 19.3886 BFGS: 416 16:14:20 -662.703676 18.5857 BFGS: 417 16:14:20 -662.835541 17.7090 BFGS: 418 16:14:20 -662.968599 16.7768 BFGS: 419 16:14:20 -663.105500 15.7492 BFGS: 420 16:14:20 -663.246720 15.4033 BFGS: 421 16:14:20 -663.395263 15.0069 BFGS: 422 16:14:20 -663.554446 14.6117 BFGS: 423 16:14:20 -663.733387 14.0297 BFGS: 424 16:14:20 -663.942625 13.3132 BFGS: 425 16:14:20 -664.220461 12.5055 BFGS: 426 16:14:20 -664.567649 12.8115 BFGS: 427 16:14:20 -664.898051 12.8815 BFGS: 428 16:14:20 -665.136749 12.8506 BFGS: 429 16:14:20 -665.362039 12.7754 BFGS: 430 16:14:20 -665.585808 12.6723 BFGS: 431 16:14:20 -665.811329 12.5486 BFGS: 432 16:14:21 -666.041401 12.3912 BFGS: 433 16:14:21 -666.277621 12.1943 BFGS: 434 16:14:21 -666.518821 11.9797 BFGS: 435 16:14:21 -666.766559 11.7145 BFGS: 436 16:14:21 -667.021764 11.4022 BFGS: 437 16:14:21 -667.283290 11.0441 BFGS: 438 16:14:21 -667.551745 10.6286 BFGS: 439 16:14:21 -667.826529 10.1495 BFGS: 440 16:14:21 -668.107675 9.5927 BFGS: 441 16:14:21 -668.394515 8.9419 BFGS: 442 16:14:21 -668.686639 8.1686 BFGS: 443 16:14:21 -668.982897 7.2272 BFGS: 444 16:14:21 -669.281832 6.0210 BFGS: 445 16:14:21 -669.577670 4.2866 BFGS: 446 16:14:21 -669.755766 3.7544 BFGS: 447 16:14:21 -669.817217 3.3515 BFGS: 448 16:14:21 -669.874784 2.9445 BFGS: 449 16:14:21 -669.922726 2.4856 BFGS: 450 16:14:21 -669.962492 2.0597 BFGS: 451 16:14:21 -669.993827 1.5985 BFGS: 452 16:14:21 -670.016947 1.1638 BFGS: 453 16:14:21 -670.031710 0.7844 BFGS: 454 16:14:21 -670.038245 0.6785 BFGS: 455 16:14:21 -670.038669 0.7240 BFGS: 456 16:14:22 -670.038762 0.7497 BFGS: 457 16:14:22 -670.038900 0.8174 BFGS: 458 16:14:22 -670.038964 0.8504 BFGS: 459 16:14:22 -670.038991 0.8546 BFGS: 460 16:14:22 -670.039010 0.8496 BFGS: 461 16:14:22 -670.039023 0.8429 BFGS: 462 16:14:22 -670.039077 0.8149 BFGS: 463 16:14:22 -670.039184 0.7726 BFGS: 464 16:14:22 -670.039481 0.6835 BFGS: 465 16:14:22 -670.040184 0.5325 BFGS: 466 16:14:22 -670.041818 0.4691 BFGS: 467 16:14:22 -670.044985 0.5725 BFGS: 468 16:14:22 -670.049438 0.5631 BFGS: 469 16:14:22 -670.053040 0.4125 BFGS: 470 16:14:22 -670.054570 0.2028 BFGS: 471 16:14:22 -670.055025 0.0944 BFGS: 472 16:14:22 -670.055212 0.0615 BFGS: 473 16:14:22 -670.055292 0.0434 BFGS: 474 16:14:22 -670.055305 0.0111 BFGS: 475 16:14:22 -670.055306 0.0015 BFGS: 476 16:14:22 -670.055306 0.0005 BFGS: 477 16:14:22 -670.055306 0.0001 BFGS: 478 16:14:22 -670.055306 0.0000 BFGS: 479 16:14:22 -670.055306 0.0000 BFGS: 480 16:14:22 -670.055306 0.0000 BFGS: 481 16:14:22 -670.055306 0.0000 BFGS: 482 16:14:22 -670.055306 0.0000 Minimization converged after 482 steps. Maximum force component: 9.860386410587979e-09 eV/Angstrom Maximum stress component: 3.6483630458267656e-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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 9.99495485e-33 1.00000000e+00] [7.50000000e-01 0.00000000e+00 3.19343194e-13] [7.50000000e-01 5.00000000e-01 1.00000000e+00] [2.50000000e-01 5.00000000e-01 3.19518717e-13] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [3.21898064e-12 2.50000000e-01 2.50000000e-01] [1.00000000e+00 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [3.21942473e-12 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[2.979348885541612, -3.0713977748198804e-17, -2.906308242027789], [1.5215653023107883e-16, 4.16210852567406, 9.249715435248017e-17], [4.1101405323113465, -5.2915266069930574e-17, 4.213435601003992]]) forces = [[ 1.32238375e-09 -1.81171574e-26 2.20750596e-09] [-1.32238375e-09 1.81171574e-26 -2.20750596e-09] [ 1.32238375e-09 -1.81171574e-26 2.20750596e-09] [-1.32238375e-09 1.81171574e-26 -2.20750596e-09] [-8.74246131e-09 8.84173229e-26 9.86038641e-09] [ 8.74246131e-09 -8.84173229e-26 -9.86038641e-09] [-8.74246131e-09 8.84173229e-26 9.86038641e-09] [ 8.74246131e-09 -8.84173229e-26 -9.86038641e-09] [-1.19476822e-09 2.93466173e-09 3.58966607e-09] [ 1.19476822e-09 2.93466173e-09 -3.58966607e-09] [-1.19476822e-09 2.93466173e-09 3.58966607e-09] [ 1.19476822e-09 2.93466173e-09 -3.58966607e-09] [ 1.19476822e-09 -2.93466173e-09 -3.58966607e-09] [-1.19476822e-09 -2.93466173e-09 3.58966607e-09] [ 1.19476822e-09 -2.93466173e-09 -3.58966607e-09] [-1.19476822e-09 -2.93466173e-09 3.58966607e-09]] stress = [-3.64836305e-10 -1.95673802e-10 -4.69565699e-11 4.33995327e-26 6.49303007e-11 8.01544828e-27] energy per atom = -41.878456606119116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, 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.