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 10:40:25 -133.703139 8.560244 BFGS: 1 10:40:25 -136.100328 5.404438 BFGS: 2 10:40:25 -136.872826 3.207985 BFGS: 3 10:40:25 -137.248479 3.175909 BFGS: 4 10:40:25 -137.660440 2.992926 BFGS: 5 10:40:26 -138.078129 3.129396 BFGS: 6 10:40:26 -138.494086 3.303737 BFGS: 7 10:40:26 -138.930277 3.343511 BFGS: 8 10:40:26 -139.378480 3.424898 BFGS: 9 10:40:26 -139.839041 3.478177 BFGS: 10 10:40:26 -140.312557 3.556839 BFGS: 11 10:40:26 -140.799112 3.619221 BFGS: 12 10:40:27 -141.299526 3.698150 BFGS: 13 10:40:27 -141.814621 3.771037 BFGS: 14 10:40:27 -142.346716 3.853972 BFGS: 15 10:40:27 -142.895674 3.936802 BFGS: 16 10:40:27 -143.461856 4.024246 BFGS: 17 10:40:27 -144.045675 4.108127 BFGS: 18 10:40:27 -144.650331 4.204456 BFGS: 19 10:40:28 -145.272780 4.291497 BFGS: 20 10:40:28 -145.915995 4.386324 BFGS: 21 10:40:28 -146.580232 4.476302 BFGS: 22 10:40:28 -147.268726 4.606881 BFGS: 23 10:40:28 -147.977588 4.707401 BFGS: 24 10:40:29 -148.713686 4.813442 BFGS: 25 10:40:29 -149.477049 4.917967 BFGS: 26 10:40:29 -150.267424 5.026126 BFGS: 27 10:40:29 -151.077565 5.190740 BFGS: 28 10:40:29 -151.910297 5.361845 BFGS: 29 10:40:29 -152.766121 5.541165 BFGS: 30 10:40:30 -153.645585 5.736646 BFGS: 31 10:40:30 -154.547213 5.930637 BFGS: 32 10:40:30 -155.472978 6.137448 BFGS: 33 10:40:30 -156.423860 6.353199 BFGS: 34 10:40:30 -157.401657 6.588797 BFGS: 35 10:40:31 -158.407200 6.829725 BFGS: 36 10:40:31 -159.442772 7.083488 BFGS: 37 10:40:31 -160.510811 7.354243 BFGS: 38 10:40:31 -161.616264 7.638563 BFGS: 39 10:40:32 -162.760713 7.944953 BFGS: 40 10:40:32 -163.948272 8.269194 BFGS: 41 10:40:32 -165.183545 8.613350 BFGS: 42 10:40:32 -166.472709 8.979158 BFGS: 43 10:40:32 -167.820457 9.361019 BFGS: 44 10:40:33 -169.236363 9.768548 BFGS: 45 10:40:33 -170.728996 10.202506 BFGS: 46 10:40:33 -172.307966 10.678593 BFGS: 47 10:40:33 -173.983363 11.171340 BFGS: 48 10:40:33 -175.767460 11.691280 BFGS: 49 10:40:33 -177.670543 12.233464 BFGS: 50 10:40:34 -179.708397 12.832655 BFGS: 51 10:40:34 -181.887424 13.438700 BFGS: 52 10:40:34 -184.223412 14.066370 BFGS: 53 10:40:34 -186.727474 14.710893 BFGS: 54 10:40:35 -189.411547 15.363010 BFGS: 55 10:40:35 -192.283268 16.010005 BFGS: 56 10:40:35 -195.347151 16.631938 BFGS: 57 10:40:35 -198.602881 17.201483 BFGS: 58 10:40:35 -202.043366 17.722769 BFGS: 59 10:40:36 -205.623257 18.055254 BFGS: 60 10:40:36 -209.327184 18.184846 BFGS: 61 10:40:36 -213.080703 18.043688 BFGS: 62 10:40:36 -216.739633 17.546086 BFGS: 63 10:40:37 -220.116204 16.737796 BFGS: 64 10:40:37 -223.089493 15.747824 BFGS: 65 10:40:37 -225.644174 14.726749 BFGS: 66 10:40:37 -227.840978 13.778972 BFGS: 67 10:40:37 -229.770002 12.955748 BFGS: 68 10:40:38 -231.417501 12.298824 BFGS: 69 10:40:38 -232.938411 11.780058 BFGS: 70 10:40:38 -234.401946 11.306274 BFGS: 71 10:40:38 -235.838597 10.824723 BFGS: 72 10:40:39 -237.263757 10.352553 BFGS: 73 10:40:39 -238.685066 9.874244 BFGS: 74 10:40:39 -240.106164 9.391441 BFGS: 75 10:40:39 -241.528695 9.500464 BFGS: 76 10:40:39 -242.953465 9.686191 BFGS: 77 10:40:40 -244.378845 9.880695 BFGS: 78 10:40:40 -245.805903 10.107030 BFGS: 79 10:40:40 -247.223891 10.311859 BFGS: 80 10:40:40 -248.639736 10.513734 BFGS: 81 10:40:41 -250.054939 10.719406 BFGS: 82 10:40:41 -251.467330 10.918884 BFGS: 83 10:40:41 -252.880273 11.135049 BFGS: 84 10:40:41 -254.290580 11.341992 BFGS: 85 10:40:41 -255.704893 11.570240 BFGS: 86 10:40:42 -257.123412 11.780181 BFGS: 87 10:40:42 -258.549252 12.021786 BFGS: 88 10:40:42 -259.973477 12.229693 BFGS: 89 10:40:42 -261.407397 12.476127 BFGS: 90 10:40:43 -262.843617 12.704313 BFGS: 91 10:40:43 -264.315848 13.011266 BFGS: 92 10:40:43 -265.842476 13.729309 BFGS: 93 10:40:43 -267.370354 14.547823 BFGS: 94 10:40:43 -269.008560 15.347517 BFGS: 95 10:40:44 -270.622246 16.289534 BFGS: 96 10:40:44 -272.263266 17.301208 BFGS: 97 10:40:44 -274.044172 17.910604 BFGS: 98 10:40:44 -275.871146 18.575237 BFGS: 99 10:40:45 -277.786667 19.167247 BFGS: 100 10:40:45 -279.800013 19.718303 BFGS: 101 10:40:45 -281.925745 20.238248 BFGS: 102 10:40:45 -284.183861 20.716613 BFGS: 103 10:40:46 -286.589799 21.144690 BFGS: 104 10:40:46 -289.159440 21.542920 BFGS: 105 10:40:46 -291.916319 21.891483 BFGS: 106 10:40:46 -294.883796 22.181813 BFGS: 107 10:40:47 -298.083310 22.415232 BFGS: 108 10:40:47 -301.533054 22.596115 BFGS: 109 10:40:47 -305.249682 22.729671 BFGS: 110 10:40:47 -309.259901 22.809693 BFGS: 111 10:40:48 -313.573849 23.457353 BFGS: 112 10:40:48 -318.209309 24.132085 BFGS: 113 10:40:48 -323.188655 24.846181 BFGS: 114 10:40:48 -328.498750 25.580817 BFGS: 115 10:40:49 -333.978807 26.399516 BFGS: 116 10:40:49 -339.335354 27.077603 BFGS: 117 10:40:49 -344.403476 27.730133 BFGS: 118 10:40:50 -349.133785 28.387808 BFGS: 119 10:40:50 -353.766761 29.068691 BFGS: 120 10:40:50 -359.106793 29.873264 BFGS: 121 10:40:50 -364.567637 30.575673 BFGS: 122 10:40:51 -370.180449 31.185507 BFGS: 123 10:40:51 -375.907777 31.654134 BFGS: 124 10:40:51 -380.713622 31.849936 BFGS: 125 10:40:52 -384.654719 31.953948 BFGS: 126 10:40:52 -388.187870 32.041655 BFGS: 127 10:40:52 -391.530297 32.022165 BFGS: 128 10:40:53 -394.755501 31.832931 BFGS: 129 10:40:53 -397.869569 31.476654 BFGS: 130 10:40:53 -400.859240 30.978000 BFGS: 131 10:40:54 -403.700161 30.369415 BFGS: 132 10:40:54 -406.445662 29.682332 BFGS: 133 10:40:54 -409.125716 28.946722 BFGS: 134 10:40:55 -411.764406 28.355342 BFGS: 135 10:40:55 -414.403191 28.904972 BFGS: 136 10:40:55 -417.055649 29.381989 BFGS: 137 10:40:55 -419.741315 29.785628 BFGS: 138 10:40:56 -422.485251 30.116647 BFGS: 139 10:40:56 -425.260798 30.354975 BFGS: 140 10:40:56 -428.059614 31.580969 BFGS: 141 10:40:57 -430.874215 33.088675 BFGS: 142 10:40:57 -433.721377 34.495031 BFGS: 143 10:40:57 -436.594516 35.829955 BFGS: 144 10:40:58 -439.495615 37.007126 BFGS: 145 10:40:58 -442.411068 38.069781 BFGS: 146 10:40:58 -445.334911 38.921308 BFGS: 147 10:40:59 -448.240160 39.616667 BFGS: 148 10:40:59 -451.127343 39.977068 BFGS: 149 10:40:59 -453.965520 40.211838 BFGS: 150 10:41:00 -456.758410 39.950327 BFGS: 151 10:41:00 -459.467738 39.759484 BFGS: 152 10:41:01 -462.128162 38.598224 BFGS: 153 10:41:01 -464.669716 38.398957 BFGS: 154 10:41:01 -467.181084 36.221389 BFGS: 155 10:41:02 -469.579405 35.382071 BFGS: 156 10:41:02 -471.919112 33.292226 BFGS: 157 10:41:02 -474.194982 31.409963 BFGS: 158 10:41:03 -476.410121 29.029338 BFGS: 159 10:41:03 -478.452077 26.688075 BFGS: 160 10:41:03 -480.286390 25.291353 BFGS: 161 10:41:04 -482.015198 25.554707 BFGS: 162 10:41:04 -483.657343 25.776018 BFGS: 163 10:41:04 -485.137940 25.962016 BFGS: 164 10:41:05 -486.450391 26.172648 BFGS: 165 10:41:05 -487.646483 26.373033 BFGS: 166 10:41:05 -488.772859 26.578516 BFGS: 167 10:41:06 -489.859352 26.801569 BFGS: 168 10:41:06 -490.924626 26.985847 BFGS: 169 10:41:06 -491.982577 27.189520 BFGS: 170 10:41:07 -493.039508 27.369749 BFGS: 171 10:41:07 -494.098413 27.538269 BFGS: 172 10:41:08 -495.153265 27.692543 BFGS: 173 10:41:08 -496.166015 27.939285 BFGS: 174 10:41:08 -497.188139 28.203676 BFGS: 175 10:41:09 -498.213336 28.518152 BFGS: 176 10:41:09 -499.241183 28.845578 BFGS: 177 10:41:09 -500.269206 29.164052 BFGS: 178 10:41:10 -501.301101 29.457963 BFGS: 179 10:41:10 -502.338571 29.736220 BFGS: 180 10:41:11 -503.380845 29.999277 BFGS: 181 10:41:11 -504.428447 30.239621 BFGS: 182 10:41:11 -505.480598 30.484628 BFGS: 183 10:41:12 -506.538517 30.727393 BFGS: 184 10:41:12 -507.593437 30.939396 BFGS: 185 10:41:13 -508.657949 31.138512 BFGS: 186 10:41:13 -509.729128 31.355941 BFGS: 187 10:41:14 -510.796779 31.536765 BFGS: 188 10:41:14 -511.874427 31.709100 BFGS: 189 10:41:14 -512.958397 31.885089 BFGS: 190 10:41:15 -514.044049 32.038839 BFGS: 191 10:41:15 -515.137750 32.184966 BFGS: 192 10:41:15 -516.237860 32.316728 BFGS: 193 10:41:16 -517.344259 32.449797 BFGS: 194 10:41:16 -518.456242 32.570525 BFGS: 195 10:41:17 -519.574580 32.692836 BFGS: 196 10:41:17 -520.697217 32.796869 BFGS: 197 10:41:17 -521.826322 32.890559 BFGS: 198 10:41:18 -522.963434 32.970629 BFGS: 199 10:41:18 -524.108582 33.079675 BFGS: 200 10:41:19 -525.258644 33.139238 BFGS: 201 10:41:19 -526.427842 33.191350 BFGS: 202 10:41:19 -527.621085 33.233928 BFGS: 203 10:41:20 -528.833296 33.270941 BFGS: 204 10:41:20 -530.066849 33.325162 BFGS: 205 10:41:21 -531.330833 33.309583 BFGS: 206 10:41:21 -532.604757 33.280301 BFGS: 207 10:41:22 -533.888161 33.226809 BFGS: 208 10:41:22 -535.177199 33.153198 BFGS: 209 10:41:22 -536.476386 33.062621 BFGS: 210 10:41:23 -537.786059 32.947685 BFGS: 211 10:41:23 -539.101447 32.868482 BFGS: 212 10:41:24 -540.435283 32.709182 BFGS: 213 10:41:24 -541.765540 32.555694 BFGS: 214 10:41:24 -543.102091 32.370727 BFGS: 215 10:41:25 -544.440110 32.142074 BFGS: 216 10:41:25 -545.779776 31.897994 BFGS: 217 10:41:26 -547.115834 31.605960 BFGS: 218 10:41:26 -548.449611 31.292743 BFGS: 219 10:41:27 -549.780849 30.960912 BFGS: 220 10:41:27 -551.108944 30.609335 BFGS: 221 10:41:28 -552.433043 30.227699 BFGS: 222 10:41:28 -553.749989 29.796326 BFGS: 223 10:41:28 -555.057139 29.316224 BFGS: 224 10:41:29 -556.357526 28.840728 BFGS: 225 10:41:29 -557.647123 28.292689 BFGS: 226 10:41:30 -558.924054 27.747806 BFGS: 227 10:41:30 -560.191679 27.142620 BFGS: 228 10:41:31 -561.443160 26.540171 BFGS: 229 10:41:31 -562.684297 25.863152 BFGS: 230 10:41:32 -563.901349 25.151391 BFGS: 231 10:41:32 -565.102262 24.982848 BFGS: 232 10:41:33 -566.281433 24.818444 BFGS: 233 10:41:33 -567.441486 24.638510 BFGS: 234 10:41:33 -568.578756 24.446557 BFGS: 235 10:41:34 -569.690237 24.245668 BFGS: 236 10:41:34 -570.776132 24.035084 BFGS: 237 10:41:35 -571.839495 24.262220 BFGS: 238 10:41:35 -572.860241 24.986503 BFGS: 239 10:41:36 -573.862437 25.682443 BFGS: 240 10:41:36 -574.819622 26.330916 BFGS: 241 10:41:37 -575.764662 26.922179 BFGS: 242 10:41:37 -576.655786 27.441217 BFGS: 243 10:41:37 -577.544170 27.907413 BFGS: 244 10:41:38 -578.368894 28.332276 BFGS: 245 10:41:38 -579.200410 28.670569 BFGS: 246 10:41:39 -579.958405 28.922437 BFGS: 247 10:41:39 -580.733521 29.083661 BFGS: 248 10:41:40 -581.438327 29.119670 BFGS: 249 10:41:40 -582.163175 29.085818 BFGS: 250 10:41:41 -582.829251 28.892538 BFGS: 251 10:41:42 -583.514364 28.616479 BFGS: 252 10:41:42 -584.159444 28.222390 BFGS: 253 10:41:43 -584.821190 28.238203 BFGS: 254 10:41:43 -585.456048 28.398478 BFGS: 255 10:41:43 -586.110066 28.733560 BFGS: 256 10:41:44 -586.747774 28.820390 BFGS: 257 10:41:45 -587.427076 28.997296 BFGS: 258 10:41:45 -588.068392 28.998679 BFGS: 259 10:41:46 -588.984804 28.851432 BFGS: 260 10:41:46 -589.849422 28.718935 BFGS: 261 10:41:47 -590.713584 28.576740 BFGS: 262 10:41:47 -591.577410 28.432419 BFGS: 263 10:41:48 -592.440465 28.268068 BFGS: 264 10:41:48 -593.299550 28.103890 BFGS: 265 10:41:49 -594.153453 27.899287 BFGS: 266 10:41:49 -594.998845 27.736346 BFGS: 267 10:41:50 -595.844034 27.536697 BFGS: 268 10:41:50 -596.698087 27.383947 BFGS: 269 10:41:51 -597.571959 27.181787 BFGS: 270 10:41:51 -598.469189 27.074975 BFGS: 271 10:41:52 -599.392332 28.220387 BFGS: 272 10:41:52 -600.348877 29.335460 BFGS: 273 10:41:53 -601.336142 30.417556 BFGS: 274 10:41:53 -602.349205 31.484001 BFGS: 275 10:41:54 -603.402320 32.498171 BFGS: 276 10:41:54 -604.470391 33.475834 BFGS: 277 10:41:55 -605.583357 34.404947 BFGS: 278 10:41:55 -606.719058 35.311183 BFGS: 279 10:41:56 -607.883729 36.171526 BFGS: 280 10:41:56 -609.070959 36.982679 BFGS: 281 10:41:57 -610.268611 37.730761 BFGS: 282 10:41:57 -611.472399 38.436058 BFGS: 283 10:41:58 -612.669377 39.038837 BFGS: 284 10:41:58 -613.871004 39.672170 BFGS: 285 10:41:58 -614.988292 39.908857 BFGS: 286 10:41:59 -616.152510 40.312939 BFGS: 287 10:41:59 -617.300845 40.777318 BFGS: 288 10:42:00 -618.437239 41.155279 BFGS: 289 10:42:00 -619.548836 41.439901 BFGS: 290 10:42:01 -620.632369 41.675850 BFGS: 291 10:42:01 -621.687640 41.836234 BFGS: 292 10:42:02 -622.712434 41.952432 BFGS: 293 10:42:02 -623.708147 42.010346 BFGS: 294 10:42:02 -624.673314 42.034079 BFGS: 295 10:42:03 -625.606777 42.023208 BFGS: 296 10:42:03 -626.508371 41.944979 BFGS: 297 10:42:04 -627.377619 41.842534 BFGS: 298 10:42:04 -628.214399 41.670980 BFGS: 299 10:42:05 -629.016203 41.475191 BFGS: 300 10:42:05 -629.784644 41.225916 BFGS: 301 10:42:06 -630.517095 40.955873 BFGS: 302 10:42:06 -631.215981 40.636972 BFGS: 303 10:42:07 -631.878549 40.285706 BFGS: 304 10:42:07 -632.508066 39.906668 BFGS: 305 10:42:08 -633.102285 39.526923 BFGS: 306 10:42:08 -633.664685 39.097425 BFGS: 307 10:42:09 -634.191349 38.645306 BFGS: 308 10:42:09 -634.689679 38.110915 BFGS: 309 10:42:10 -635.151177 37.685080 BFGS: 310 10:42:10 -635.589097 37.064720 BFGS: 311 10:42:11 -635.992242 36.625712 BFGS: 312 10:42:11 -636.376288 35.990473 BFGS: 313 10:42:12 -636.731312 35.539780 BFGS: 314 10:42:12 -637.069796 34.905482 BFGS: 315 10:42:13 -637.386898 34.428390 BFGS: 316 10:42:13 -637.691821 33.970305 BFGS: 317 10:42:14 -637.982824 34.291232 BFGS: 318 10:42:14 -638.266732 34.497960 BFGS: 319 10:42:15 -638.543615 34.725089 BFGS: 320 10:42:15 -638.818146 34.865711 BFGS: 321 10:42:16 -639.089287 35.014144 BFGS: 322 10:42:16 -639.360712 35.103687 BFGS: 323 10:42:17 -639.633175 35.188192 BFGS: 324 10:42:17 -639.908464 35.209984 BFGS: 325 10:42:18 -640.186151 35.250525 BFGS: 326 10:42:18 -640.468058 35.213575 BFGS: 327 10:42:19 -640.753453 35.179891 BFGS: 328 10:42:19 -641.043343 35.097510 BFGS: 329 10:42:20 -641.337195 35.002851 BFGS: 330 10:42:20 -641.635301 34.881513 BFGS: 331 10:42:21 -641.936970 34.737530 BFGS: 332 10:42:21 -642.242229 34.579647 BFGS: 333 10:42:22 -642.550544 34.402750 BFGS: 334 10:42:22 -642.862193 34.189293 BFGS: 335 10:42:23 -643.176309 33.983140 BFGS: 336 10:42:23 -643.492805 33.724337 BFGS: 337 10:42:24 -643.810904 33.476651 BFGS: 338 10:42:24 -644.130983 33.187719 BFGS: 339 10:42:25 -644.451619 32.914359 BFGS: 340 10:42:25 -644.773509 32.602804 BFGS: 341 10:42:26 -645.095745 32.296314 BFGS: 342 10:42:26 -645.418513 31.960030 BFGS: 343 10:42:26 -645.741219 31.630690 BFGS: 344 10:42:27 -646.063412 31.281344 BFGS: 345 10:42:27 -646.384331 30.932284 BFGS: 346 10:42:28 -646.704904 30.575273 BFGS: 347 10:42:28 -647.024639 30.195648 BFGS: 348 10:42:29 -647.343211 29.821246 BFGS: 349 10:42:29 -647.660710 29.427227 BFGS: 350 10:42:30 -647.976343 29.047204 BFGS: 351 10:42:30 -648.290680 28.637058 BFGS: 352 10:42:31 -648.603186 28.244513 BFGS: 353 10:42:31 -648.914243 27.825017 BFGS: 354 10:42:32 -649.223306 27.423042 BFGS: 355 10:42:32 -649.530724 26.996289 BFGS: 356 10:42:32 -649.836035 26.586697 BFGS: 357 10:42:33 -650.139694 26.157207 BFGS: 358 10:42:33 -650.440934 25.757644 BFGS: 359 10:42:34 -650.740366 25.310576 BFGS: 360 10:42:34 -651.037209 24.908397 BFGS: 361 10:42:35 -651.332291 24.455033 BFGS: 362 10:42:35 -651.624991 24.044325 BFGS: 363 10:42:36 -651.915932 23.594299 BFGS: 364 10:42:36 -652.204720 23.179793 BFGS: 365 10:42:37 -652.491656 22.744195 BFGS: 366 10:42:37 -652.776436 22.312723 BFGS: 367 10:42:38 -653.058813 21.879286 BFGS: 368 10:42:38 -653.339349 21.447878 BFGS: 369 10:42:38 -653.617973 21.014019 BFGS: 370 10:42:39 -653.894668 20.583044 BFGS: 371 10:42:39 -654.169460 20.151136 BFGS: 372 10:42:40 -654.442356 19.837899 BFGS: 373 10:42:40 -654.713377 20.224538 BFGS: 374 10:42:41 -654.982547 20.605512 BFGS: 375 10:42:41 -655.249588 20.990456 BFGS: 376 10:42:42 -655.514900 21.370168 BFGS: 377 10:42:42 -655.778421 21.745312 BFGS: 378 10:42:43 -656.040149 22.115196 BFGS: 379 10:42:43 -656.297781 22.475588 BFGS: 380 10:42:44 -656.547796 22.820317 BFGS: 381 10:42:44 -656.790638 23.148667 BFGS: 382 10:42:44 -657.026723 23.460045 BFGS: 383 10:42:45 -657.256435 23.753762 BFGS: 384 10:42:45 -657.480136 24.029206 BFGS: 385 10:42:46 -657.698156 24.285695 BFGS: 386 10:42:46 -657.910808 24.522595 BFGS: 387 10:42:47 -658.118375 24.739228 BFGS: 388 10:42:47 -658.321124 24.934943 BFGS: 389 10:42:48 -658.519322 25.118784 BFGS: 390 10:42:48 -658.713383 25.265870 BFGS: 391 10:42:49 -658.903198 25.393992 BFGS: 392 10:42:49 -659.089063 25.504168 BFGS: 393 10:42:50 -659.271140 25.582499 BFGS: 394 10:42:50 -659.449635 25.638050 BFGS: 395 10:42:50 -659.624574 25.668374 BFGS: 396 10:42:51 -659.796158 25.672229 BFGS: 397 10:42:51 -659.964467 25.648847 BFGS: 398 10:42:52 -660.129638 25.597373 BFGS: 399 10:42:52 -660.291788 25.517613 BFGS: 400 10:42:53 -660.451390 25.402832 BFGS: 401 10:42:53 -660.608048 25.263562 BFGS: 402 10:42:54 -660.762240 25.029308 BFGS: 403 10:42:54 -660.914098 24.844067 BFGS: 404 10:42:54 -661.063521 24.627169 BFGS: 405 10:42:55 -661.210092 24.347383 BFGS: 406 10:42:55 -661.354323 24.048667 BFGS: 407 10:42:56 -661.496334 23.707262 BFGS: 408 10:42:56 -661.636536 23.321918 BFGS: 409 10:42:57 -661.774376 22.906510 BFGS: 410 10:42:57 -661.910695 22.436436 BFGS: 411 10:42:58 -662.044863 21.929910 BFGS: 412 10:42:58 -662.178088 21.356151 BFGS: 413 10:42:59 -662.309775 20.766304 BFGS: 414 10:42:59 -662.441457 20.122874 BFGS: 415 10:42:59 -662.572285 19.388581 BFGS: 416 10:43:00 -662.703676 18.585653 BFGS: 417 10:43:00 -662.835541 17.709016 BFGS: 418 10:43:01 -662.968599 16.776768 BFGS: 419 10:43:01 -663.105500 15.749219 BFGS: 420 10:43:02 -663.246720 15.403256 BFGS: 421 10:43:02 -663.395263 15.006861 BFGS: 422 10:43:02 -663.554446 14.611671 BFGS: 423 10:43:03 -663.733387 14.029747 BFGS: 424 10:43:03 -663.942625 13.313158 BFGS: 425 10:43:04 -664.220461 12.505527 BFGS: 426 10:43:04 -664.567649 12.811455 BFGS: 427 10:43:05 -664.898051 12.881545 BFGS: 428 10:43:05 -665.136749 12.850609 BFGS: 429 10:43:05 -665.362039 12.775354 BFGS: 430 10:43:06 -665.585808 12.672312 BFGS: 431 10:43:06 -665.811329 12.548585 BFGS: 432 10:43:07 -666.041401 12.391189 BFGS: 433 10:43:07 -666.277621 12.194343 BFGS: 434 10:43:08 -666.518821 11.979693 BFGS: 435 10:43:08 -666.766559 11.714501 BFGS: 436 10:43:08 -667.021764 11.402169 BFGS: 437 10:43:09 -667.283290 11.044072 BFGS: 438 10:43:09 -667.551745 10.628588 BFGS: 439 10:43:10 -667.826529 10.149497 BFGS: 440 10:43:10 -668.107675 9.592676 BFGS: 441 10:43:11 -668.394515 8.941854 BFGS: 442 10:43:11 -668.686639 8.168552 BFGS: 443 10:43:11 -668.982897 7.227193 BFGS: 444 10:43:12 -669.281832 6.021047 BFGS: 445 10:43:12 -669.577670 4.286567 BFGS: 446 10:43:13 -669.755766 3.754402 BFGS: 447 10:43:13 -669.817217 3.351532 BFGS: 448 10:43:14 -669.874784 2.944473 BFGS: 449 10:43:14 -669.922726 2.485628 BFGS: 450 10:43:15 -669.962492 2.059713 BFGS: 451 10:43:16 -669.993827 1.598491 BFGS: 452 10:43:16 -670.016947 1.163799 BFGS: 453 10:43:17 -670.031710 0.784379 BFGS: 454 10:43:18 -670.038245 0.678537 BFGS: 455 10:43:18 -670.038669 0.723962 BFGS: 456 10:43:19 -670.038762 0.749659 BFGS: 457 10:43:19 -670.038900 0.817411 BFGS: 458 10:43:20 -670.038964 0.850395 BFGS: 459 10:43:20 -670.038991 0.854576 BFGS: 460 10:43:21 -670.039010 0.849581 BFGS: 461 10:43:22 -670.039023 0.842900 BFGS: 462 10:43:22 -670.039077 0.814926 BFGS: 463 10:43:23 -670.039184 0.772622 BFGS: 464 10:43:23 -670.039481 0.683491 BFGS: 465 10:43:24 -670.040184 0.532522 BFGS: 466 10:43:24 -670.041818 0.469093 BFGS: 467 10:43:25 -670.044985 0.572450 BFGS: 468 10:43:25 -670.049438 0.563064 BFGS: 469 10:43:26 -670.053040 0.412538 BFGS: 470 10:43:26 -670.054570 0.202817 BFGS: 471 10:43:27 -670.055025 0.094440 BFGS: 472 10:43:27 -670.055212 0.061535 BFGS: 473 10:43:28 -670.055292 0.043436 BFGS: 474 10:43:28 -670.055305 0.011061 BFGS: 475 10:43:29 -670.055306 0.001538 BFGS: 476 10:43:29 -670.055306 0.000490 BFGS: 477 10:43:30 -670.055306 0.000052 BFGS: 478 10:43:30 -670.055306 0.000025 BFGS: 479 10:43:31 -670.055306 0.000001 BFGS: 480 10:43:31 -670.055306 0.000000 BFGS: 481 10:43:31 -670.055306 0.000000 BFGS: 482 10:43:32 -670.055306 0.000000 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.