element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:29:45 -39.389359 102.0409 BFGS: 1 15:29:45 -77.793766 274.0353 BFGS: 2 15:29:45 -90.018749 324.4057 BFGS: 3 15:29:45 -115.829356 425.1482 BFGS: 4 15:29:45 -145.176531 550.9364 BFGS: 5 15:29:45 -162.369326 611.7668 BFGS: 6 15:29:45 -208.968739 816.3094 BFGS: 7 15:29:45 -295.574713 1161.3280 BFGS: 8 15:29:45 -442.832956 1777.7301 BFGS: 9 15:29:45 -587.818517 2384.5894 BFGS: 10 15:29:45 -825.225820 3408.9987 BFGS: 11 15:29:45 -1064.748984 4457.2017 BFGS: 12 15:29:45 -1402.374882 5976.1258 BFGS: 13 15:29:45 -1729.413023 7469.7514 BFGS: 14 15:29:45 -2166.008026 9514.8604 BFGS: 15 15:29:45 -2604.785799 11598.2702 BFGS: 16 15:29:45 -3085.375157 13929.7165 BFGS: 17 15:29:45 -3538.282320 16141.2863 BFGS: 18 15:29:45 -4209.842592 19509.6190 BFGS: 19 15:29:45 -4638.231378 21644.2842 BFGS: 20 15:29:45 -6583.477978 31942.8515 BFGS: 21 15:29:45 -6961.491443 33872.5668 BFGS: 22 15:29:45 -7654.073002 37854.7963 BFGS: 23 15:29:45 -7886.313752 38997.2856 BFGS: 24 15:29:45 -8532.254282 42757.3605 BFGS: 25 15:29:45 -9555.790691 48497.6083 BFGS: 26 15:29:45 -11464.537709 59622.6839 BFGS: 27 15:29:45 -13284.301587 70429.7676 BFGS: 28 15:29:45 -16780.665271 91856.2441 BFGS: 29 15:29:45 -20042.258490 112440.8618 BFGS: 30 15:29:45 -28828.430011 170365.9880 BFGS: 31 15:29:45 -35923.889322 219221.9978 BFGS: 32 15:29:45 -69534.601903 468518.6090 BFGS: 33 15:29:45 -90383.483383 633996.1588 BFGS: 34 15:29:45 -275348.880860 2291816.2344 BFGS: 35 15:29:45 -369491.098050 3221715.9741 BFGS: 36 15:29:45 -408086.692108 3605659.2330 BFGS: 37 15:29:45 -577542.565735 5396845.3922 BFGS: 38 15:29:45 -614682.879943 5785822.4376 BFGS: 39 15:29:46 -869384.557474 8708218.7697 BFGS: 40 15:29:46 -898804.536504 9026555.1720 BFGS: 41 15:29:46 -937724.272816 9512456.2294 BFGS: 42 15:29:46 -966066.908247 9821417.5372 BFGS: 43 15:29:46 -1062437.855869 11002269.7566 BFGS: 44 15:29:46 -1208299.934983 12761867.9486 BFGS: 45 15:29:46 -1646357.744347 18321576.6268 BFGS: 46 15:29:46 -1905777.436675 21719404.5426 BFGS: 47 15:29:46 -4118753.470450 53360850.9181 BFGS: 48 15:29:46 -4854672.471988 64619477.1031 BFGS: 49 15:29:46 -5881751.929359 80818938.2360 BFGS: 50 15:29:46 -6684415.534994 93802537.7001 BFGS: 51 15:29:46 -7601926.386059 108970576.6796 BFGS: 52 15:29:46 -8416260.375660 122680378.5289 BFGS: 53 15:29:46 -9305798.482351 137915153.7731 BFGS: 54 15:29:46 -10143863.960529 152481278.8819 BFGS: 55 15:29:46 -11000637.457182 167584962.7094 BFGS: 56 15:29:46 -11808125.122198 181990130.3412 BFGS: 57 15:29:46 -12691379.261169 197939306.5327 BFGS: 58 15:29:46 -13501086.770167 212713678.4113 BFGS: 59 15:29:46 -14380470.251824 228930590.7770 BFGS: 60 15:29:46 -15190938.325269 244013474.7320 BFGS: 61 15:29:46 -16069508.515508 260518948.8298 BFGS: 62 15:29:46 -16898144.141723 276214092.1552 BFGS: 63 15:29:46 -17737580.020851 292248243.5189 BFGS: 64 15:29:46 -18579222.299732 308440769.7290 BFGS: 65 15:29:46 -19430278.748175 324942854.1488 BFGS: 66 15:29:46 -20263023.762724 341195068.8622 BFGS: 67 15:29:46 -21124352.573398 358127081.8028 BFGS: 68 15:29:46 -21949255.928046 374438709.7453 BFGS: 69 15:29:46 -22839552.854799 392163894.5009 BFGS: 70 15:29:46 -23628575.777694 407956386.0223 BFGS: 71 15:29:46 -24539757.908791 426310266.9412 BFGS: 72 15:29:46 -25330094.398007 442308270.4456 BFGS: 73 15:29:46 -26248138.416666 461003884.1077 BFGS: 74 15:29:46 -27048405.332433 477374842.9629 BFGS: 75 15:29:46 -27938158.242064 495680437.8115 BFGS: 76 15:29:46 -28746402.041363 512376483.3815 BFGS: 77 15:29:46 -29652263.152275 531193534.0867 BFGS: 78 15:29:46 -30462474.518659 548085691.1342 BFGS: 79 15:29:46 -31353096.057330 566754768.4520 BFGS: 80 15:29:46 -32162713.078404 583780477.7656 BFGS: 81 15:29:46 -33096718.810353 603529335.9505 BFGS: 82 15:29:46 -33865262.606740 619824556.4127 BFGS: 83 15:29:46 -34853318.370867 640889595.8442 BFGS: 84 15:29:46 -35598176.822307 656807075.2001 BFGS: 85 15:29:46 -36629699.181496 678975096.1329 BFGS: 86 15:29:46 -37364184.436973 694789404.6881 BFGS: 87 15:29:46 -38406413.310087 717360829.1013 BFGS: 88 15:29:46 -39127505.571186 732997075.4374 BFGS: 89 15:29:46 -40240347.519545 757280104.2060 BFGS: 90 15:29:46 -40932035.908315 772381873.4167 BFGS: 91 15:29:46 -42178749.228684 799793022.9448 BFGS: 92 15:29:46 -42826882.665490 814040258.4449 BFGS: 93 15:29:46 -44229371.884095 845116091.7529 BFGS: 94 15:29:46 -44847735.875491 858801142.6162 BFGS: 95 15:29:46 -46494185.518480 895582482.7219 BFGS: 96 15:29:46 -47075393.274383 908535151.1000 BFGS: 97 15:29:46 -49314328.953797 959023374.0810 BFGS: 98 15:29:46 -49854869.943940 971168821.3257 BFGS: 99 15:29:46 -53459830.929525 1053459949.5843 BFGS: 100 15:29:46 -53970361.740847 1065064046.5710 BFGS: 101 15:29:46 -70255477.672841 1448607687.2080 BFGS: 102 15:29:46 -70840218.239387 1462490667.6374 BFGS: 103 15:29:46 -75506719.243003 1575310813.5452 BFGS: 104 15:29:46 -76022994.725204 1587676353.7945 BFGS: 105 15:29:46 -84547341.065112 1797554628.7054 BFGS: 106 15:29:46 -85014665.107265 1808915127.5199 BFGS: 107 15:29:46 -86766771.420994 1852723925.2295 BFGS: 108 15:29:46 -87135688.889590 1861678788.0798 BFGS: 109 15:29:46 -87844250.465305 1879590588.5131 BFGS: 110 15:29:46 -88155626.261343 1887125262.8914 BFGS: 111 15:29:46 -88610883.432820 1898735299.5250 BFGS: 112 15:29:46 -88929017.019812 1906451046.3874 BFGS: 113 15:29:46 -89382856.786371 1918045340.0835 BFGS: 114 15:29:46 -89812330.188690 1928559650.4898 BFGS: 115 15:29:46 -90419961.203761 1944024472.3032 BFGS: 116 15:29:46 -91093776.234091 1960699395.2041 BFGS: 117 15:29:46 -92014679.564510 1984061728.6949 BFGS: 118 15:29:46 -93076342.806157 2010575778.5914 BFGS: 119 15:29:46 -94400061.610569 2044154459.1920 BFGS: 120 15:29:46 -95869076.302640 2081136196.6481 BFGS: 121 15:29:46 -97544574.849333 2123758239.2337 BFGS: 122 15:29:46 -99354132.543469 2169659700.6547 BFGS: 123 15:29:46 -101278207.158040 2218837824.1617 BFGS: 124 15:29:46 -103345434.650512 2271667230.3008 BFGS: 125 15:29:46 -105486355.546614 2326711149.3898 BFGS: 126 15:29:46 -107761595.745604 2385291570.0457 BFGS: 127 15:29:46 -110029250.989895 2443976430.4700 BFGS: 128 15:29:46 -112421655.963540 2506028901.3724 BFGS: 129 15:29:46 -114805366.341598 2568137420.4692 BFGS: 130 15:29:46 -117357593.335061 2634820725.8393 BFGS: 131 15:29:46 -119884081.871069 2701112556.0522 BFGS: 132 15:29:46 -122602133.818949 2772652744.6413 BFGS: 133 15:29:46 -125279609.020015 2843413542.8594 BFGS: 134 15:29:46 -128173423.643879 2920147869.4552 BFGS: 135 15:29:46 -131012109.651102 2995722593.0526 BFGS: 136 15:29:46 -134124913.245851 3078888474.7241 BFGS: 137 15:29:46 -137164718.466263 3160430595.8927 BFGS: 138 15:29:46 -140482439.138404 3249755982.3404 BFGS: 139 15:29:46 -143743088.260771 3337899569.6628 BFGS: 140 15:29:46 -147322091.116909 3435020443.8936 BFGS: 141 15:29:46 -150789525.169039 3529498189.5372 BFGS: 142 15:29:46 -154614617.077459 3634131262.9099 BFGS: 143 15:29:46 -158270593.836790 3734548850.0166 BFGS: 144 15:29:46 -162342993.891188 3846851177.8793 BFGS: 145 15:29:46 -166275511.900653 3955747537.2516 BFGS: 146 15:29:46 -170661235.797068 4077692965.3137 BFGS: 147 15:29:46 -174854495.273819 4194780127.6701 BFGS: 148 15:29:46 -179559445.329675 4326705906.0102 BFGS: 149 15:29:46 -184075635.453575 4453884822.8469 BFGS: 150 15:29:46 -189182253.726378 4598311162.5744 BFGS: 151 15:29:46 -193962633.034229 4734103004.8651 BFGS: 152 15:29:46 -199399615.931030 4889218734.4429 BFGS: 153 15:29:46 -204555596.497144 5036971695.3459 BFGS: 154 15:29:46 -210472544.536057 5207290613.9974 BFGS: 155 15:29:46 -215939644.255598 5365372708.9116 BFGS: 156 15:29:46 -222186057.875640 5546799571.4855 BFGS: 157 15:29:46 -227974944.935779 5715698955.0331 BFGS: 158 15:29:46 -234785674.630983 5915321054.6022 BFGS: 159 15:29:46 -241096291.232985 6101148611.0136 BFGS: 160 15:29:46 -248535210.261880 6321235159.3660 BFGS: 161 15:29:46 -255243994.668674 6520664075.9654 BFGS: 162 15:29:46 -263131803.424192 6756251123.2343 BFGS: 163 15:29:46 -270252035.021616 6969925972.3220 BFGS: 164 15:29:46 -278803357.388245 7227778425.6627 BFGS: 165 15:29:46 -286442109.119903 7459230966.9344 BFGS: 166 15:29:46 -295730100.485209 7742030498.8269 BFGS: 167 15:29:46 -303863322.969883 7990888601.1010 BFGS: 168 15:29:46 -313748092.687828 8294822512.8958 BFGS: 169 15:29:46 -322390884.969740 8561879730.6559 BFGS: 170 15:29:46 -333153034.540213 8896077139.3426 BFGS: 171 15:29:46 -342364537.201394 9183555735.0192 BFGS: 172 15:29:46 -354070470.320148 9550724091.6572 BFGS: 173 15:29:46 -364153463.556516 9868614571.8074 BFGS: 174 15:29:46 -377167805.596733 10281068628.9324 BFGS: 175 15:29:46 -388024913.561305 10626977100.1248 BFGS: 176 15:29:46 -402316196.629404 11084728887.5234 BFGS: 177 15:29:46 -414017442.390352 11461548852.3175 BFGS: 178 15:29:46 -429759474.709219 11971259146.9329 BFGS: 179 15:29:47 -442382412.898867 12382237268.1762 BFGS: 180 15:29:47 -459782667.106559 12951911640.5956 BFGS: 181 15:29:47 -473313604.959564 13397407471.4498 BFGS: 182 15:29:47 -492421837.274836 14030085372.0014 BFGS: 183 15:29:47 -507045940.759391 14517079788.1331 BFGS: 184 15:29:47 -528333910.343083 15230089605.8639 BFGS: 185 15:29:47 -544269312.251687 15766987661.8887 BFGS: 186 15:29:47 -568363922.182399 16583653262.1610 BFGS: 187 15:29:47 -585519200.042319 17168675875.4492 BFGS: 188 15:29:47 -612001117.147937 18077218270.2579 BFGS: 189 15:29:47 -630409354.450905 18712686086.1754 BFGS: 190 15:29:47 -660883123.330210 19771264569.3597 BFGS: 191 15:29:47 -681223242.756838 20482434695.5315 BFGS: 192 15:29:47 -717127061.866313 21746119145.2845 BFGS: 193 15:29:47 -739551407.010839 22540840963.1124 BFGS: 194 15:29:47 -780639189.597338 24007009565.9682 BFGS: 195 15:29:47 -804906389.767938 24879159482.6765 BFGS: 196 15:29:47 -854299410.511173 26667232697.7857 BFGS: 197 15:29:47 -881346018.323796 27653885234.5745 BFGS: 198 15:29:47 -941935271.669014 29881493105.3971 BFGS: 199 15:29:47 -971851743.985384 30990557897.0177 BFGS: 200 15:29:47 -1048414329.437802 33853154561.9543 BFGS: 201 15:29:47 -1081818393.043073 35113564099.9808 BFGS: 202 15:29:47 -1185243913.444385 39054073565.4443 BFGS: 203 15:29:47 -1223047135.962397 40509573071.5061 BFGS: 204 15:29:47 -1382245433.081793 46713959604.7064 BFGS: 205 15:29:47 -1426802457.089256 48473477382.7235 BFGS: 206 15:29:47 -1847983912.064658 65506031681.1474 BFGS: 207 15:29:47 -1909335718.064834 68047309328.9217 BFGS: 208 15:29:47 -2240119567.416966 81942516819.0535 BFGS: 209 15:29:47 -2316052374.989448 85188391357.7370 BFGS: 210 15:29:47 -2477359470.594895 92120593549.1907 BFGS: 211 15:29:47 -2563171781.443349 95849861881.0739 BFGS: 212 15:29:47 -2692166965.583612 101474167743.9833 BFGS: 213 15:29:47 -2788596297.294053 105722778471.0805 BFGS: 214 15:29:47 -2899002768.240279 110596391772.3406 BFGS: 215 15:29:47 -3008244599.159225 115469341141.3401 BFGS: 216 15:29:47 -3105590332.342139 119814880342.9707 BFGS: 217 15:29:47 -3229843839.928498 125422228071.0776 BFGS: 218 15:29:47 -3317904504.984204 129395043610.1086 BFGS: 219 15:29:47 -3466136096.118604 136161585494.7354 BFGS: 220 15:29:47 -3546233223.163360 139813325357.3585 BFGS: 221 15:29:47 -3729929985.035960 148298686490.6522 BFGS: 222 15:29:47 -3802476254.905495 151642584413.9072 BFGS: 223 15:29:47 -4076820886.520638 164488283205.1162 BFGS: 224 15:29:47 -4143528402.159340 167604977491.5773 BFGS: 225 15:29:47 -4559759597.469569 187427166483.6473 BFGS: 226 15:29:47 -4624262425.690430 190493783512.3735 BFGS: 227 15:29:47 -5393592875.023937 228014888617.3971 BFGS: 228 15:29:47 -5459328551.293923 231225023587.3747 BFGS: 229 15:29:47 -6260788037.088562 271356928888.5007 BFGS: 230 15:29:47 -6326444046.147886 274638840521.6651 BFGS: 231 15:29:47 -9928331794.730370 465107024787.7397 BFGS: 232 15:29:47 -10019833298.379011 470044445832.3342 BFGS: 233 15:29:47 -10273151999.474291 483911911453.4659 BFGS: 234 15:29:47 -10347889360.856466 487954177060.2788 BFGS: 235 15:29:47 -12281248950.857323 596105367867.5508 BFGS: 236 15:29:47 -12351536613.294231 600007389588.1644 BFGS: 237 15:29:47 -13066208703.940168 640900952485.6737 BFGS: 238 15:29:47 -13123112914.137049 644074153765.5553 BFGS: 239 15:29:47 -13269882567.656969 652592546027.8838 BFGS: 240 15:29:47 -13315203227.588449 655109953075.2876 BFGS: 241 15:29:47 -13386205417.992918 659275523022.9385 BFGS: 242 15:29:47 -13428945589.751860 661651951401.2875 BFGS: 243 15:29:47 -13492391740.151455 665384779389.9023 BFGS: 244 15:29:47 -13548101670.888811 668513395429.0527 BFGS: 245 15:29:47 -13634004014.451813 673544235367.2844 BFGS: 246 15:29:47 -13723805401.958353 678647983432.2366 BFGS: 247 15:29:47 -13868175817.069086 687067457956.4919 BFGS: 248 15:29:47 -14021053564.429012 695841696213.0060 BFGS: 249 15:29:47 -14287539665.878708 711381220942.2242 BFGS: 250 15:29:47 -14541064702.311691 726065996115.5201 BFGS: 251 15:29:47 -15017587074.465044 753985838402.6196 BFGS: 252 15:29:47 -15373363393.919722 774815586712.0409 BFGS: 253 15:29:47 -16125555771.361713 819299021502.8008 BFGS: 254 15:29:47 -16564314152.850132 845328109401.8324 BFGS: 255 15:29:47 -17632424516.134117 909321953867.7524 BFGS: 256 15:29:47 -18135109197.647907 939611094646.7966 BFGS: 257 15:29:47 -19505097445.293671 1022984033186.5558 BFGS: 258 15:29:47 -20063004595.565830 1057182023719.6481 BFGS: 259 15:29:47 -22005757597.350147 1177597948714.4353 BFGS: 260 15:29:47 -22643265482.001629 1217477607754.2197 BFGS: 261 15:29:47 -25948640980.747387 1427298622174.3811 BFGS: 262 15:29:47 -26706688278.504978 1476046391287.6340 BFGS: 263 15:29:47 -38053450239.449097 2231148034327.6943 BFGS: 264 15:29:47 -39189051723.005463 2309000118493.7026 BFGS: 265 15:29:47 -42212153955.070061 2518130211125.9819 BFGS: 266 15:29:47 -43434542782.851501 2603388980308.1787 BFGS: 267 15:29:47 -45867336070.696190 2774298536221.4277 BFGS: 268 15:29:47 -47187471447.092331 2867657916984.2065 BFGS: 269 15:29:47 -49379990360.452888 3023705396974.4150 BFGS: 270 15:29:47 -50725333836.650154 3120013285495.8389 BFGS: 271 15:29:47 -52901551093.518860 3276729238096.5889 BFGS: 272 15:29:47 -54263483775.129745 3375338631859.6313 BFGS: 273 15:29:47 -56324350043.725647 3525361813047.7827 BFGS: 274 15:29:47 -57720162181.013222 3627477694422.6670 BFGS: 275 15:29:47 -59701201476.872192 3773135559595.1196 BFGS: 276 15:29:47 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15:29:56 -6126009407544.341797 835782580721086.6250 BFGS: 1917 15:29:56 -6126009435203.008789 835782585125376.1250 BFGS: 1918 15:29:56 -6126009462860.006836 835782589529400.7500 BFGS: 1919 15:29:56 -6126009490516.803711 835782593933392.6250 BFGS: 1920 15:29:56 -6126009518172.145508 835782598337153.3750 BFGS: 1921 15:29:56 -6126009545830.602539 835782602741409.7500 BFGS: 1922 15:29:56 -6126009573486.981445 835782607145335.3750 BFGS: 1923 15:29:56 -6126009601143.775391 835782611549327.3750 BFGS: 1924 15:29:56 -6126009628800.572266 835782615953319.3750 BFGS: 1925 15:29:56 -6126009656456.744141 835782620357211.8750 BFGS: 1926 15:29:56 -6126009684111.669922 835782624760906.5000 BFGS: 1927 15:29:56 -6126009711767.839844 835782629164798.6250 BFGS: 1928 15:29:56 -6126009739423.802734 835782633568658.3750 BFGS: 1929 15:29:56 -6126009767083.095703 835782637973047.8750 BFGS: 1930 15:29:56 -6126009794735.941406 835782642376411.2500 BFGS: 1931 15:29:56 -6126009822396.480469 835782646780999.0000 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835782717244612.2500 BFGS: 1948 15:29:56 -6126010292561.624023 835782721648802.8750 BFGS: 1949 15:29:56 -6126010320218.631836 835782726052829.2500 BFGS: 1950 15:29:56 -6126010347876.262695 835782730456953.7500 BFGS: 1951 15:29:56 -6126010375533.686523 835782734861046.3750 BFGS: 1952 15:29:56 -6126010403191.940430 835782739265270.3750 BFGS: 1953 15:29:56 -6126010430848.533203 835782743669230.3750 BFGS: 1954 15:29:56 -6126010458508.243164 835782748073686.2500 BFGS: 1955 15:29:56 -6126010486166.289062 835782752477877.0000 BFGS: 1956 15:29:56 -6126010513819.762695 835782756881340.6250 BFGS: 1957 15:29:56 -6126010541480.307617 835782761285929.5000 BFGS: 1958 15:29:56 -6126010569135.235352 835782765689624.7500 BFGS: 1959 15:29:56 -6126010596792.659180 835782770093716.2500 BFGS: 1960 15:29:56 -6126010624449.458008 835782774497709.0000 BFGS: 1961 15:29:56 -6126010652107.924805 835782778901967.0000 BFGS: 1962 15:29:56 -6126010679766.389648 835782783306225.0000 BFGS: 1963 15:29:56 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15:29:56 -6126011149937.640625 835782858175003.0000 BFGS: 1980 15:29:56 -6126011177597.770508 835782862579525.8750 BFGS: 1981 15:29:56 -6126011205252.702148 835782866983221.1250 BFGS: 1982 15:29:56 -6126011232910.130859 835782871387314.2500 BFGS: 1983 15:29:56 -6126011260566.724609 835782875791274.1250 BFGS: 1984 15:29:56 -6126011288222.698242 835782880195136.0000 BFGS: 1985 15:29:56 -6126011315880.126953 835782884599228.8750 BFGS: 1986 15:29:56 -6126011343535.891602 835782889003056.5000 BFGS: 1987 15:29:56 -6126011371197.688477 835782893407844.7500 BFGS: 1988 15:29:56 -6126011398851.996094 835782897811441.2500 BFGS: 1989 15:29:56 -6126011426510.049805 835782902215633.6250 BFGS: 1990 15:29:56 -6126011454167.684570 835782906619759.3750 BFGS: 1991 15:29:56 -6126011481825.323242 835782911023885.8750 BFGS: 1992 15:29:56 -6126011509482.959961 835782915428012.1250 BFGS: 1993 15:29:56 -6126011537138.100586 835782919831740.5000 BFGS: 1994 15:29:56 -6126011564794.489258 835782924235668.2500 BFGS: 1995 15:29:56 -6126011592449.008789 835782928639298.0000 BFGS: 1996 15:29:56 -6126011620105.190430 835782933043192.5000 BFGS: 1997 15:29:56 -6126011647761.166992 835782937447054.6250 BFGS: 1998 15:29:56 -6126011675420.466797 835782941851445.3750 BFGS: 1999 15:29:56 -6126011703075.816406 835782946255207.5000 BFGS: 2000 15:29:56 -6126011730733.872070 835782950659400.7500 BFGS: 2001 15:29:56 -6126011758391.717773 835782955063559.8750 BFGS: 2002 15:29:56 -6126011786050.188477 835782959467818.5000 BFGS: 2003 15:29:56 -6126011813707.827148 835782963871944.7500 BFGS: 2004 15:29:56 -6126011841364.009766 835782968275839.5000 BFGS: 2005 15:29:56 -6126011869022.272461 835782972680065.5000 BFGS: 2006 15:29:56 -6126011896680.534180 835782977084291.2500 BFGS: 2007 15:29:56 -6126011924339.423828 835782981488616.8750 BFGS: 2008 15:29:56 -6126011951997.059570 835782985892742.6250 BFGS: 2009 15:29:56 -6126011979653.453125 835782990296671.0000 BFGS: 2010 15:29:56 -6126012007314.627930 835782994701360.5000 BFGS: 2011 15:29:56 -6126012034971.225586 835782999105321.0000 BFGS: 2012 15:29:56 -6126012062627.204102 835783003509183.5000 BFGS: 2013 15:29:56 -6126012090285.051758 835783007913343.0000 BFGS: 2014 15:29:56 -6126012117945.603516 835783012317933.3750 BFGS: 2015 15:29:56 -6126012145598.254883 835783016721266.1250 BFGS: 2016 15:29:56 -6126012173257.763672 835783021125690.0000 BFGS: 2017 15:29:56 -6126012200915.405273 835783025529816.8750 BFGS: 2018 15:29:56 -6126012228569.511719 835783029933381.3750 BFGS: 2019 15:29:56 -6126012256225.905273 835783034337310.0000 BFGS: 2020 15:29:56 -6126012283881.258789 835783038741072.7500 BFGS: 2021 15:29:56 -6126012311539.315430 835783043145265.3750 BFGS: 2022 15:29:56 -6126012339193.423828 835783047548830.0000 BFGS: 2023 15:29:56 -6126012366852.104492 835783051953122.1250 BFGS: 2024 15:29:56 -6126012394511.616211 835783056357546.8750 BFGS: 2025 15:29:56 -6126012422166.763672 835783060761277.1250 BFGS: 2026 15:29:57 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15:30:38 -6126228958855.690430 835817541572005.6250 BFGS: 9855 15:30:38 -6126228986513.434570 835817545976174.6250 BFGS: 9856 15:30:38 -6126229014172.424805 835817550380542.3750 BFGS: 9857 15:30:38 -6126229041833.285156 835817554785208.0000 BFGS: 9858 15:30:38 -6126229069492.903320 835817559189675.6250 BFGS: 9859 15:30:38 -6126229097152.516602 835817563594142.8750 BFGS: 9860 15:30:38 -6126229124814.418945 835817567998974.2500 BFGS: 9861 15:30:38 -6126229152471.747070 835817572403077.3750 BFGS: 9862 15:30:38 -6126229180131.155273 835817576807512.0000 BFGS: 9863 15:30:38 -6126229207790.354492 835817581211913.3750 BFGS: 9864 15:30:38 -6126229235448.512695 835817585616148.3750 BFGS: 9865 15:30:38 -6126229263110.418945 835817590020980.3750 BFGS: 9866 15:30:38 -6126229290770.239258 835817594425480.6250 BFGS: 9867 15:30:38 -6126229318429.024414 835817598829816.0000 BFGS: 9868 15:30:38 -6126229346087.809570 835817603234151.0000 BFGS: 9869 15:30:38 -6126229373749.505859 835817607638949.8750 BFGS: 9870 15:30:38 -6126229401408.080078 835817612043251.0000 BFGS: 9871 15:30:38 -6126229429067.075195 835817616447619.6250 BFGS: 9872 15:30:38 -6126229456726.692383 835817620852087.5000 BFGS: 9873 15:30:38 -6126229484386.307617 835817625256555.1250 BFGS: 9874 15:30:38 -6126229512044.261719 835817629660757.7500 BFGS: 9875 15:30:38 -6126229539705.127930 835817634065424.5000 BFGS: 9876 15:30:38 -6126229567364.536133 835817638469858.8750 BFGS: 9877 15:30:38 -6126229595024.154297 835817642874326.7500 BFGS: 9878 15:30:38 -6126229622682.940430 835817647278662.0000 BFGS: 9879 15:30:38 -6126229650344.012695 835817651683361.6250 BFGS: 9880 15:30:38 -6126229678002.590820 835817656087664.0000 BFGS: 9881 15:30:38 -6126229705661.583984 835817660492032.0000 BFGS: 9882 15:30:38 -6126229733321.203125 835817664896499.8750 BFGS: 9883 15:30:38 -6126229760981.860352 835817669301133.5000 BFGS: 9884 15:30:38 -6126229788642.517578 835817673705766.7500 BFGS: 9885 15:30:39 -6126229816301.099609 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15:30:39 -6126230701403.356445 835817819052164.5000 BFGS: 9918 15:30:39 -6126230729063.813477 835817823456766.3750 BFGS: 9919 15:30:39 -6126230756723.852539 835817827861301.0000 BFGS: 9920 15:30:39 -6126230784383.059570 835817832265703.5000 BFGS: 9921 15:30:39 -6126230812042.059570 835817836670073.5000 BFGS: 9922 15:30:39 -6126230839702.516602 835817841074675.0000 BFGS: 9923 15:30:39 -6126230867363.803711 835817845479408.3750 BFGS: 9924 15:30:39 -6126230895021.764648 835817849883612.7500 BFGS: 9925 15:30:39 -6126230922681.594727 835817854288114.7500 BFGS: 9926 15:30:39 -6126230950339.348633 835817858692286.0000 BFGS: 9927 15:30:39 -6126230978001.468750 835817863097152.1250 BFGS: 9928 15:30:39 -6126231005657.974609 835817867501124.6250 BFGS: 9929 15:30:39 -6126231033320.719727 835817871906090.3750 BFGS: 9930 15:30:39 -6126231060977.018555 835817876310029.7500 BFGS: 9931 15:30:39 -6126231088637.680664 835817880714664.2500 BFGS: 9932 15:30:39 -6126231116297.723633 835817885119199.8750 BFGS: 9933 15:30:39 -6126231143955.477539 835817889523370.8750 BFGS: 9934 15:30:39 -6126231171616.352539 835817893928038.8750 BFGS: 9935 15:30:39 -6126231199275.561523 835817898332442.2500 BFGS: 9936 15:30:39 -6126231226935.395508 835817902736944.5000 BFGS: 9937 15:30:39 -6126231254596.684570 835817907141678.5000 BFGS: 9938 15:30:39 -6126231282253.608398 835817911545717.7500 BFGS: 9939 15:30:39 -6126231309911.780273 835817915949955.8750 BFGS: 9940 15:30:39 -6126231337572.653320 835817920354623.5000 BFGS: 9941 15:30:39 -6126231365231.657227 835817924758993.7500 BFGS: 9942 15:30:39 -6126231392890.868164 835817929163397.1250 BFGS: 9943 15:30:39 -6126231420552.365234 835817933568164.1250 BFGS: 9944 15:30:39 -6126231448210.331055 835817937972369.5000 BFGS: 9945 15:30:39 -6126231475866.420898 835817942376275.7500 BFGS: 9946 15:30:39 -6126231503527.296875 835817946780944.1250 BFGS: 9947 15:30:39 -6126231531185.470703 835817951185182.6250 BFGS: 9948 15:30:39 -6126231558846.552734 835817955589883.6250 BFGS: 9949 15:30:39 -6126231586507.428711 835817959994552.1250 BFGS: 9950 15:30:39 -6126231614167.262695 835817964399054.3750 BFGS: 9951 15:30:39 -6126231641825.438477 835817968803292.7500 BFGS: 9952 15:30:39 -6126231669483.403320 835817973207498.0000 BFGS: 9953 15:30:39 -6126231697145.942383 835817977612430.6250 BFGS: 9954 15:30:39 -6126231724802.661133 835817982016437.3750 BFGS: 9955 15:30:39 -6126231752464.160156 835817986421204.8750 BFGS: 9956 15:30:39 -6126231780124.206055 835817990825741.1250 BFGS: 9957 15:30:39 -6126231807784.041992 835817995230243.8750 BFGS: 9958 15:30:39 -6126231835443.670898 835817999634713.6250 BFGS: 9959 15:30:39 -6126231863103.300781 835818004039183.3750 BFGS: 9960 15:30:39 -6126231890760.644531 835818008443289.6250 BFGS: 9961 15:30:39 -6126231918421.727539 835818012847990.7500 BFGS: 9962 15:30:39 -6126231946080.942383 835818017252395.2500 BFGS: 9963 15:30:39 -6126231973740.364258 835818021656831.6250 BFGS: 9964 15:30:39 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15:30:39 -6126232443951.393555 835818096532396.3750 BFGS: 9981 15:30:39 -6126232471611.025391 835818100936866.3750 BFGS: 9982 15:30:39 -6126232499270.242188 835818105341270.7500 BFGS: 9983 15:30:39 -6126232526930.708008 835818109745873.8750 BFGS: 9984 15:30:39 -6126232554587.637695 835818114149914.0000 BFGS: 9985 15:30:39 -6126232582246.233398 835818118554219.6250 BFGS: 9986 15:30:39 -6126232609906.073242 835818122958723.3750 BFGS: 9987 15:30:39 -6126232637565.290039 835818127363127.8750 BFGS: 9988 15:30:39 -6126232665225.339844 835818131767664.6250 BFGS: 9989 15:30:39 -6126232692883.932617 835818136171969.8750 BFGS: 9990 15:30:39 -6126232720544.192383 835818140576539.8750 BFGS: 9991 15:30:39 -6126232748203.825195 835818144981010.3750 BFGS: 9992 15:30:39 -6126232775863.251953 835818149385448.1250 BFGS: 9993 15:30:39 -6126232803525.797852 835818153790382.5000 BFGS: 9994 15:30:39 -6126232831183.352539 835818158194522.0000 BFGS: 9995 15:30:39 -6126232858840.907227 835818162598662.3750 BFGS: 9996 15:30:39 -6126232886502.415039 835818167003431.0000 BFGS: 9997 15:30:39 -6126232914161.840820 835818171407868.5000 BFGS: 9998 15:30:39 -6126232941823.346680 835818175812637.3750 BFGS: 9999 15:30:39 -6126232969479.448242 835818180216546.2500 BFGS: 10000 15:30:39 -6126232997142.201172 835818184621513.2500 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 936488271958001.9 eV/Angstrom Maximum stress component: 711903993896.6583 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.74871728] [0.66666666 0.33333334 0.24871728] [0.66666666 0.33333334 0.25128272] [0.33333333 0.66666667 0.75128272]] cellpar = Cell([[2.7917130878100718, 2.4190165934482587e-16, -2.145013620296552e-20], [-1.3958565439050359, 2.4176944541222976, 9.732262266653871e-20], [9.223600916358944e-19, 1.4152812804543493e-19, 7.649817983357717]]) forces = [[ 1.12915028e-04 1.73258282e-05 9.36488272e+14] [ 1.12915028e-04 1.73258282e-05 9.36488272e+14] [-1.12915028e-04 -1.73258282e-05 -9.36488272e+14] [-1.12915028e-04 -1.73258282e-05 -9.36488272e+14]] stress = [-2.03207844e+00 -2.03207844e+00 7.11903994e+11 -1.61260896e-05 -5.57193821e-06 4.32545141e-16] energy per atom = -1531558249285.5503 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0