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 15:20:55 -133.703139 8.560244 BFGS: 1 15:20:55 -136.100328 5.404438 BFGS: 2 15:20:55 -136.872826 3.207985 BFGS: 3 15:20:55 -137.248479 3.175909 BFGS: 4 15:20:55 -137.660440 2.992926 BFGS: 5 15:20:55 -138.078129 3.129396 BFGS: 6 15:20:55 -138.494086 3.303737 BFGS: 7 15:20:55 -138.930277 3.343511 BFGS: 8 15:20:55 -139.378480 3.424898 BFGS: 9 15:20:55 -139.839041 3.478177 BFGS: 10 15:20:55 -140.312557 3.556839 BFGS: 11 15:20:55 -140.799112 3.619221 BFGS: 12 15:20:55 -141.299526 3.698150 BFGS: 13 15:20:55 -141.814621 3.771037 BFGS: 14 15:20:55 -142.346716 3.853972 BFGS: 15 15:20:55 -142.895674 3.936802 BFGS: 16 15:20:55 -143.461856 4.024246 BFGS: 17 15:20:55 -144.045675 4.108127 BFGS: 18 15:20:55 -144.650331 4.204456 BFGS: 19 15:20:55 -145.272780 4.291497 BFGS: 20 15:20:55 -145.915995 4.386324 BFGS: 21 15:20:55 -146.580232 4.476302 BFGS: 22 15:20:55 -147.268726 4.606881 BFGS: 23 15:20:55 -147.977588 4.707401 BFGS: 24 15:20:55 -148.713686 4.813442 BFGS: 25 15:20:55 -149.477049 4.917967 BFGS: 26 15:20:55 -150.267424 5.026126 BFGS: 27 15:20:55 -151.077565 5.190740 BFGS: 28 15:20:55 -151.910297 5.361845 BFGS: 29 15:20:55 -152.766121 5.541165 BFGS: 30 15:20:55 -153.645585 5.736646 BFGS: 31 15:20:55 -154.547213 5.930637 BFGS: 32 15:20:55 -155.472978 6.137448 BFGS: 33 15:20:55 -156.423860 6.353199 BFGS: 34 15:20:55 -157.401657 6.588797 BFGS: 35 15:20:55 -158.407200 6.829725 BFGS: 36 15:20:55 -159.442772 7.083488 BFGS: 37 15:20:55 -160.510811 7.354243 BFGS: 38 15:20:55 -161.616264 7.638563 BFGS: 39 15:20:55 -162.760713 7.944953 BFGS: 40 15:20:55 -163.948272 8.269194 BFGS: 41 15:20:55 -165.183545 8.613350 BFGS: 42 15:20:55 -166.472709 8.979158 BFGS: 43 15:20:55 -167.820457 9.361019 BFGS: 44 15:20:55 -169.236363 9.768548 BFGS: 45 15:20:55 -170.728996 10.202506 BFGS: 46 15:20:55 -172.307966 10.678593 BFGS: 47 15:20:55 -173.983363 11.171340 BFGS: 48 15:20:55 -175.767460 11.691280 BFGS: 49 15:20:55 -177.670543 12.233464 BFGS: 50 15:20:55 -179.708397 12.832655 BFGS: 51 15:20:55 -181.887424 13.438700 BFGS: 52 15:20:55 -184.223412 14.066370 BFGS: 53 15:20:55 -186.727474 14.710893 BFGS: 54 15:20:55 -189.411547 15.363010 BFGS: 55 15:20:55 -192.283268 16.010005 BFGS: 56 15:20:55 -195.347151 16.631938 BFGS: 57 15:20:55 -198.602881 17.201483 BFGS: 58 15:20:55 -202.043366 17.722769 BFGS: 59 15:20:55 -205.623257 18.055254 BFGS: 60 15:20:55 -209.327184 18.184846 BFGS: 61 15:20:55 -213.080703 18.043688 BFGS: 62 15:20:55 -216.739633 17.546086 BFGS: 63 15:20:55 -220.116204 16.737796 BFGS: 64 15:20:55 -223.089493 15.747824 BFGS: 65 15:20:55 -225.644174 14.726749 BFGS: 66 15:20:55 -227.840978 13.778972 BFGS: 67 15:20:55 -229.770002 12.955748 BFGS: 68 15:20:55 -231.417501 12.298824 BFGS: 69 15:20:55 -232.938411 11.780058 BFGS: 70 15:20:55 -234.401946 11.306274 BFGS: 71 15:20:55 -235.838597 10.824723 BFGS: 72 15:20:56 -237.263757 10.352553 BFGS: 73 15:20:56 -238.685066 9.874244 BFGS: 74 15:20:56 -240.106164 9.391441 BFGS: 75 15:20:56 -241.528695 9.500464 BFGS: 76 15:20:56 -242.953465 9.686191 BFGS: 77 15:20:56 -244.378845 9.880695 BFGS: 78 15:20:56 -245.805903 10.107030 BFGS: 79 15:20:56 -247.223891 10.311859 BFGS: 80 15:20:56 -248.639736 10.513734 BFGS: 81 15:20:56 -250.054939 10.719406 BFGS: 82 15:20:56 -251.467330 10.918884 BFGS: 83 15:20:56 -252.880273 11.135049 BFGS: 84 15:20:56 -254.290580 11.341992 BFGS: 85 15:20:56 -255.704893 11.570240 BFGS: 86 15:20:56 -257.123412 11.780181 BFGS: 87 15:20:56 -258.549252 12.021786 BFGS: 88 15:20:56 -259.973477 12.229693 BFGS: 89 15:20:56 -261.407397 12.476127 BFGS: 90 15:20:56 -262.843617 12.704313 BFGS: 91 15:20:56 -264.315848 13.011266 BFGS: 92 15:20:56 -265.842476 13.729309 BFGS: 93 15:20:56 -267.370354 14.547823 BFGS: 94 15:20:56 -269.008560 15.347517 BFGS: 95 15:20:56 -270.622246 16.289534 BFGS: 96 15:20:56 -272.263266 17.301208 BFGS: 97 15:20:56 -274.044172 17.910604 BFGS: 98 15:20:56 -275.871146 18.575236 BFGS: 99 15:20:56 -277.786667 19.167246 BFGS: 100 15:20:56 -279.800013 19.718303 BFGS: 101 15:20:56 -281.925745 20.238247 BFGS: 102 15:20:56 -284.183861 20.716613 BFGS: 103 15:20:56 -286.589799 21.144690 BFGS: 104 15:20:56 -289.159440 21.542919 BFGS: 105 15:20:56 -291.916319 21.891482 BFGS: 106 15:20:56 -294.883796 22.181813 BFGS: 107 15:20:56 -298.083310 22.415232 BFGS: 108 15:20:56 -301.533054 22.596115 BFGS: 109 15:20:56 -305.249681 22.729671 BFGS: 110 15:20:56 -309.259901 22.809693 BFGS: 111 15:20:56 -313.573848 23.457352 BFGS: 112 15:20:56 -318.209308 24.132084 BFGS: 113 15:20:56 -323.188654 24.846180 BFGS: 114 15:20:56 -328.498748 25.580816 BFGS: 115 15:20:56 -333.978806 26.399515 BFGS: 116 15:20:56 -339.335353 27.077602 BFGS: 117 15:20:56 -344.403475 27.730132 BFGS: 118 15:20:56 -349.133784 28.387807 BFGS: 119 15:20:56 -353.766760 29.068690 BFGS: 120 15:20:56 -359.106792 29.873263 BFGS: 121 15:20:56 -364.567636 30.575672 BFGS: 122 15:20:56 -370.180443 31.185507 BFGS: 123 15:20:56 -375.907762 31.654136 BFGS: 124 15:20:56 -380.713633 31.849943 BFGS: 125 15:20:56 -384.654741 31.953954 BFGS: 126 15:20:57 -388.187889 32.041657 BFGS: 127 15:20:57 -391.530305 32.022166 BFGS: 128 15:20:57 -394.755495 31.832931 BFGS: 129 15:20:57 -397.869549 31.476653 BFGS: 130 15:20:57 -400.859207 30.978000 BFGS: 131 15:20:57 -403.700118 30.369416 BFGS: 132 15:20:57 -406.445609 29.682333 BFGS: 133 15:20:57 -409.125654 28.946724 BFGS: 134 15:20:57 -411.764337 28.355400 BFGS: 135 15:20:57 -414.403114 28.905032 BFGS: 136 15:20:57 -417.055564 29.382051 BFGS: 137 15:20:57 -419.741223 29.785693 BFGS: 138 15:20:57 -422.485151 30.116714 BFGS: 139 15:20:57 -425.260697 30.355045 BFGS: 140 15:20:57 -428.059513 31.580953 BFGS: 141 15:20:57 -430.874114 33.088660 BFGS: 142 15:20:57 -433.721277 34.495016 BFGS: 143 15:20:57 -436.594415 35.829938 BFGS: 144 15:20:57 -439.495513 37.007107 BFGS: 145 15:20:57 -442.410965 38.069757 BFGS: 146 15:20:57 -445.334807 38.921279 BFGS: 147 15:20:57 -448.240053 39.616629 BFGS: 148 15:20:57 -451.127232 39.977020 BFGS: 149 15:20:57 -453.965403 40.211775 BFGS: 150 15:20:57 -456.758286 39.950253 BFGS: 151 15:20:57 -459.467605 39.759391 BFGS: 152 15:20:57 -462.128016 38.598128 BFGS: 153 15:20:57 -464.669557 38.398837 BFGS: 154 15:20:57 -467.180909 36.221262 BFGS: 155 15:20:57 -469.579211 35.381949 BFGS: 156 15:20:57 -471.918898 33.292108 BFGS: 157 15:20:57 -474.194745 31.409859 BFGS: 158 15:20:57 -476.409856 29.029261 BFGS: 159 15:20:57 -478.451807 26.688007 BFGS: 160 15:20:57 -480.286116 25.291427 BFGS: 161 15:20:57 -482.014924 25.554775 BFGS: 162 15:20:57 -483.657071 25.776078 BFGS: 163 15:20:57 -485.137639 25.962069 BFGS: 164 15:20:57 -486.450071 26.172697 BFGS: 165 15:20:57 -487.646151 26.373079 BFGS: 166 15:20:58 -488.772521 26.578559 BFGS: 167 15:20:58 -489.859013 26.801610 BFGS: 168 15:20:58 -490.924289 26.985888 BFGS: 169 15:20:58 -491.982245 27.189563 BFGS: 170 15:20:58 -493.039181 27.369797 BFGS: 171 15:20:58 -494.098092 27.538326 BFGS: 172 15:20:58 -495.152926 27.692566 BFGS: 173 15:20:58 -496.165934 27.938226 BFGS: 174 15:20:58 -497.186973 28.202335 BFGS: 175 15:20:58 -498.211661 28.515967 BFGS: 176 15:20:58 -499.238891 28.843086 BFGS: 177 15:20:58 -500.266281 29.161230 BFGS: 178 15:20:58 -501.297549 29.454892 BFGS: 179 15:20:58 -502.334400 29.732962 BFGS: 180 15:20:58 -503.376074 29.995839 BFGS: 181 15:20:58 -504.423092 30.236024 BFGS: 182 15:20:58 -505.474677 30.480877 BFGS: 183 15:20:58 -506.532056 30.723502 BFGS: 184 15:20:58 -507.586472 30.935324 BFGS: 185 15:20:58 -508.650484 31.134309 BFGS: 186 15:20:58 -509.721192 31.351610 BFGS: 187 15:20:58 -510.788414 31.532259 BFGS: 188 15:20:58 -511.865635 31.704484 BFGS: 189 15:20:58 -512.949217 31.880341 BFGS: 190 15:20:58 -514.034520 32.033950 BFGS: 191 15:20:58 -515.127885 32.179954 BFGS: 192 15:20:58 -516.227687 32.311600 BFGS: 193 15:20:58 -517.333817 32.444552 BFGS: 194 15:20:58 -518.445567 32.565162 BFGS: 195 15:20:58 -519.563706 32.687353 BFGS: 196 15:20:58 -520.686180 32.786867 BFGS: 197 15:20:58 -521.816924 32.885276 BFGS: 198 15:20:58 -522.953445 32.964445 BFGS: 199 15:20:58 -524.098112 33.073633 BFGS: 200 15:20:58 -525.247465 33.133075 BFGS: 201 15:20:58 -526.416511 33.185624 BFGS: 202 15:20:59 -527.610312 33.228917 BFGS: 203 15:20:59 -528.823365 33.266449 BFGS: 204 15:20:59 -530.057422 33.320985 BFGS: 205 15:20:59 -531.322254 33.305794 BFGS: 206 15:20:59 -532.595773 33.276265 BFGS: 207 15:20:59 -533.878270 33.222707 BFGS: 208 15:20:59 -535.166169 33.149125 BFGS: 209 15:20:59 -536.464168 33.058739 BFGS: 210 15:20:59 -537.772783 32.944280 BFGS: 211 15:20:59 -539.086976 32.865388 BFGS: 212 15:20:59 -540.420260 32.706883 BFGS: 213 15:20:59 -541.749056 32.553616 BFGS: 214 15:20:59 -543.084376 32.369309 BFGS: 215 15:20:59 -544.421209 32.141352 BFGS: 216 15:20:59 -545.759318 31.897966 BFGS: 217 15:20:59 -547.093562 31.606825 BFGS: 218 15:20:59 -548.425774 31.294890 BFGS: 219 15:20:59 -549.755553 30.964458 BFGS: 220 15:20:59 -551.082387 30.614517 BFGS: 221 15:20:59 -552.405409 30.234655 BFGS: 222 15:20:59 -553.721263 29.805068 BFGS: 223 15:20:59 -555.027106 29.327182 BFGS: 224 15:20:59 -556.326643 28.854086 BFGS: 225 15:20:59 -557.615234 28.308711 BFGS: 226 15:20:59 -558.891288 27.766840 BFGS: 227 15:20:59 -560.158493 27.164631 BFGS: 228 15:20:59 -561.409051 26.565525 BFGS: 229 15:20:59 -562.650184 25.892024 BFGS: 230 15:20:59 -563.865850 25.184612 BFGS: 231 15:20:59 -565.066732 24.992513 BFGS: 232 15:20:59 -566.244707 24.829487 BFGS: 233 15:20:59 -567.404523 24.650684 BFGS: 234 15:20:59 -568.540535 24.460568 BFGS: 235 15:20:59 -569.651129 24.260980 BFGS: 236 15:21:00 -570.734923 24.052604 BFGS: 237 15:21:00 -571.797922 24.180634 BFGS: 238 15:21:00 -572.813585 24.890241 BFGS: 239 15:21:00 -573.815557 25.590167 BFGS: 240 15:21:00 -574.763816 26.221472 BFGS: 241 15:21:00 -575.708489 26.825929 BFGS: 242 15:21:00 -576.585781 27.325474 BFGS: 243 15:21:00 -577.470965 27.816028 BFGS: 244 15:21:00 -578.279346 28.224539 BFGS: 245 15:21:00 -579.099698 28.594389 BFGS: 246 15:21:00 -579.844290 28.838944 BFGS: 247 15:21:00 -580.598719 29.033447 BFGS: 248 15:21:00 -581.289120 29.078027 BFGS: 249 15:21:00 -581.987022 29.087335 BFGS: 250 15:21:00 -582.630578 28.924795 BFGS: 251 15:21:00 -583.282464 28.713412 BFGS: 252 15:21:00 -583.893262 28.382835 BFGS: 253 15:21:00 -584.513404 27.993601 BFGS: 254 15:21:00 -585.101205 28.028484 BFGS: 255 15:21:00 -585.698850 28.381614 BFGS: 256 15:21:00 -586.276457 28.453721 BFGS: 257 15:21:00 -586.872280 28.709442 BFGS: 258 15:21:00 -587.454445 28.687073 BFGS: 259 15:21:00 -588.110031 28.828574 BFGS: 260 15:21:00 -588.718581 28.737109 BFGS: 261 15:21:00 -589.473361 28.716669 BFGS: 262 15:21:00 -590.214449 28.668566 BFGS: 263 15:21:00 -590.946086 28.463290 BFGS: 264 15:21:00 -591.704990 28.253652 BFGS: 265 15:21:00 -592.489059 27.945249 BFGS: 266 15:21:00 -593.311009 27.610866 BFGS: 267 15:21:00 -594.165093 27.205380 BFGS: 268 15:21:01 -595.061236 26.777378 BFGS: 269 15:21:01 -595.994843 26.294123 BFGS: 270 15:21:01 -596.977538 25.792531 BFGS: 271 15:21:01 -598.002264 25.249783 BFGS: 272 15:21:01 -599.072614 24.689433 BFGS: 273 15:21:01 -600.183797 24.101508 BFGS: 274 15:21:01 -601.339056 23.515610 BFGS: 275 15:21:01 -602.528411 22.899269 BFGS: 276 15:21:01 -603.761182 22.299133 BFGS: 277 15:21:01 -605.024740 21.674825 BFGS: 278 15:21:01 -606.326229 21.069280 BFGS: 279 15:21:01 -607.644803 20.437784 BFGS: 280 15:21:01 -609.000831 20.711160 BFGS: 281 15:21:01 -610.355649 20.815435 BFGS: 282 15:21:01 -611.769208 21.224073 BFGS: 283 15:21:01 -613.084573 20.837417 BFGS: 284 15:21:01 -614.396997 20.415016 BFGS: 285 15:21:01 -615.699221 19.996484 BFGS: 286 15:21:01 -616.996251 19.537854 BFGS: 287 15:21:01 -618.283513 19.067478 BFGS: 288 15:21:01 -619.564306 18.537140 BFGS: 289 15:21:01 -620.833304 18.411635 BFGS: 290 15:21:01 -622.096375 19.944028 BFGS: 291 15:21:01 -623.345980 21.413061 BFGS: 292 15:21:01 -624.585701 22.876823 BFGS: 293 15:21:01 -625.811405 24.263200 BFGS: 294 15:21:01 -627.024252 25.629659 BFGS: 295 15:21:01 -628.223815 26.905742 BFGS: 296 15:21:01 -629.409039 28.165012 BFGS: 297 15:21:01 -630.575731 29.298717 BFGS: 298 15:21:01 -631.680458 30.375666 BFGS: 299 15:21:01 -632.751569 31.288393 BFGS: 300 15:21:02 -633.749273 32.128583 BFGS: 301 15:21:02 -634.719195 32.754466 BFGS: 302 15:21:02 -635.602028 33.318240 BFGS: 303 15:21:02 -636.470038 33.679682 BFGS: 304 15:21:02 -637.257611 33.974354 BFGS: 305 15:21:02 -638.034615 34.003917 BFGS: 306 15:21:02 -638.729241 34.089786 BFGS: 307 15:21:02 -639.434414 33.843345 BFGS: 308 15:21:02 -640.044744 33.694088 BFGS: 309 15:21:02 -640.674472 33.172705 BFGS: 310 15:21:02 -641.218200 33.130179 BFGS: 311 15:21:02 -641.760373 33.420835 BFGS: 312 15:21:02 -642.245773 33.336884 BFGS: 313 15:21:02 -642.708903 33.337196 BFGS: 314 15:21:02 -643.125540 33.106071 BFGS: 315 15:21:02 -643.506122 32.872944 BFGS: 316 15:21:02 -643.835351 32.415048 BFGS: 317 15:21:02 -644.115890 31.996931 BFGS: 318 15:21:02 -644.335778 31.162601 BFGS: 319 15:21:02 -644.517048 30.786533 BFGS: 320 15:21:02 -644.662717 29.783705 BFGS: 321 15:21:02 -645.125466 30.171367 BFGS: 322 15:21:02 -645.776322 27.568243 BFGS: 323 15:21:02 -646.295364 28.312701 BFGS: 324 15:21:02 -646.804577 28.609151 BFGS: 325 15:21:02 -647.343654 28.873292 BFGS: 326 15:21:02 -647.919435 29.066454 BFGS: 327 15:21:02 -648.536719 29.178419 BFGS: 328 15:21:02 -649.196687 29.169515 BFGS: 329 15:21:02 -649.903005 29.117838 BFGS: 330 15:21:02 -650.655388 28.949083 BFGS: 331 15:21:02 -651.458428 28.839415 BFGS: 332 15:21:02 -652.306119 28.539312 BFGS: 333 15:21:03 -653.150448 28.192649 BFGS: 334 15:21:03 -654.006983 27.779181 BFGS: 335 15:21:03 -654.893144 27.309257 BFGS: 336 15:21:03 -655.825826 26.639208 BFGS: 337 15:21:03 -656.829615 25.882645 BFGS: 338 15:21:03 -657.934037 24.827687 BFGS: 339 15:21:03 -659.179506 23.463282 BFGS: 340 15:21:03 -660.644090 21.357250 BFGS: 341 15:21:03 -662.123998 18.552642 BFGS: 342 15:21:03 -663.161042 16.172320 BFGS: 343 15:21:03 -663.953590 15.658757 BFGS: 344 15:21:03 -664.626401 15.102971 BFGS: 345 15:21:03 -665.234240 14.405801 BFGS: 346 15:21:03 -665.800095 13.605385 BFGS: 347 15:21:03 -666.331740 12.714941 BFGS: 348 15:21:03 -666.811599 11.765328 BFGS: 349 15:21:03 -667.237308 10.812697 BFGS: 350 15:21:03 -667.614372 10.301635 BFGS: 351 15:21:03 -667.946172 10.238563 BFGS: 352 15:21:03 -668.234939 10.162371 BFGS: 353 15:21:03 -668.482284 10.083131 BFGS: 354 15:21:03 -668.689695 9.971115 BFGS: 355 15:21:03 -668.859127 9.823934 BFGS: 356 15:21:03 -668.993617 9.621996 BFGS: 357 15:21:03 -669.099517 9.349573 BFGS: 358 15:21:03 -669.189271 8.948250 BFGS: 359 15:21:03 -669.287101 8.327136 BFGS: 360 15:21:03 -669.416566 7.320694 BFGS: 361 15:21:03 -669.526557 6.475005 BFGS: 362 15:21:04 -669.614898 5.636270 BFGS: 363 15:21:04 -669.658300 4.966369 BFGS: 364 15:21:04 -669.667352 4.727037 BFGS: 365 15:21:04 -669.675953 4.585814 BFGS: 366 15:21:04 -669.678530 4.396231 BFGS: 367 15:21:04 -669.679622 4.362260 BFGS: 368 15:21:04 -669.680140 4.308651 BFGS: 369 15:21:04 -669.680432 4.286831 BFGS: 370 15:21:04 -669.680584 4.266760 BFGS: 371 15:21:04 -669.680686 4.280960 BFGS: 372 15:21:04 -669.680729 4.291704 BFGS: 373 15:21:04 -669.680751 4.312153 BFGS: 374 15:21:04 -669.680757 4.319191 BFGS: 375 15:21:04 -669.680772 4.339815 BFGS: 376 15:21:04 -669.680785 4.352443 BFGS: 377 15:21:04 -669.680838 4.388910 BFGS: 378 15:21:04 -669.680949 4.438201 BFGS: 379 15:21:04 -669.681244 4.521498 BFGS: 380 15:21:04 -669.681973 4.647702 BFGS: 381 15:21:04 -669.683851 4.841177 BFGS: 382 15:21:04 -669.688624 5.121403 BFGS: 383 15:21:04 -669.700656 5.492106 BFGS: 384 15:21:04 -669.729680 5.868186 BFGS: 385 15:21:04 -669.792486 5.914703 BFGS: 386 15:21:04 -669.897631 4.910715 BFGS: 387 15:21:04 -670.002013 2.540364 BFGS: 388 15:21:04 -670.047532 0.726826 BFGS: 389 15:21:04 -670.054967 0.068886 BFGS: 390 15:21:05 -670.055302 0.013325 BFGS: 391 15:21:05 -670.055305 0.002603 BFGS: 392 15:21:05 -670.055306 0.001190 BFGS: 393 15:21:05 -670.055306 0.000228 BFGS: 394 15:21:05 -670.055306 0.000077 BFGS: 395 15:21:05 -670.055306 0.000015 BFGS: 396 15:21:05 -670.055306 0.000000 BFGS: 397 15:21:05 -670.055306 0.000000 BFGS: 398 15:21:05 -670.055306 0.000000 Minimization converged after 398 steps. Maximum force component: 9.718135842546554e-09 eV/Angstrom Maximum stress component: 3.301535588540703e-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 1.63621113e-31 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 3.02535774e-12] [7.50000000e-01 0.00000000e+00 1.00000000e+00] [7.50000000e-01 5.00000000e-01 3.02469161e-12] [2.50000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 2.50000000e-01] [2.13548108e-12 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [2.13541015e-12 7.50000000e-01 7.50000000e-01] [1.00000000e+00 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.7612120201668415, -3.946182395562819e-17, -1.7822546167124538], [8.95138123602696e-17, 4.1621085256638475, 3.210575644933358e-17], [2.5204886505700097, 8.452083992809883e-18, 5.3191570499189895]]) forces = [[-3.14468869e-09 1.56538438e-26 -1.74634288e-09] [ 3.14468869e-09 -1.56538438e-26 1.74634288e-09] [-3.14468869e-09 1.56538438e-26 -1.74634288e-09] [ 3.14468869e-09 -1.56538438e-26 1.74634288e-09] [-1.31262022e-10 -5.10216677e-26 -9.71813584e-09] [ 1.31262022e-10 5.10216677e-26 9.71813584e-09] [-1.31262022e-10 -5.10216677e-26 -9.71813584e-09] [ 1.31262022e-10 5.10216677e-26 9.71813584e-09] [ 1.12644593e-09 4.73482388e-09 -2.82962178e-09] [-1.12644593e-09 4.73482388e-09 2.82962178e-09] [ 1.12644593e-09 4.73482388e-09 -2.82962178e-09] [-1.12644593e-09 4.73482388e-09 2.82962178e-09] [-1.12644593e-09 -4.73482388e-09 2.82962178e-09] [ 1.12644593e-09 -4.73482388e-09 -2.82962178e-09] [-1.12644593e-09 -4.73482388e-09 2.82962178e-09] [ 1.12644593e-09 -4.73482388e-09 -2.82962178e-09]] stress = [-2.29461105e-10 -3.30153559e-10 -5.70985361e-11 7.36351348e-26 5.37379607e-11 -1.52252353e-27] energy per atom = -41.87845660611935 =============================================== 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.