element(s): ['Ge'] AFLOW prototype label: A_oI4_74_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1963', '0.99289879', '0.54889056', '0.13235996'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0. 0.25 0.13235996]] spacegroup = 74 cell = [[5.1963, 0, 0], [0, 5.1594, 0], [0, 0, 2.8522]] ========================================= Step Time Energy fmax BFGS: 0 19:49:51 -16.163028 1.065640 BFGS: 1 19:49:51 -16.208357 1.278489 BFGS: 2 19:49:51 -16.456225 2.406518 BFGS: 3 19:49:51 -16.938331 4.293936 BFGS: 4 19:49:51 -17.758708 6.937279 BFGS: 5 19:49:51 -19.050382 10.707768 BFGS: 6 19:49:51 -20.901576 15.395040 BFGS: 7 19:49:51 -23.463190 21.007956 BFGS: 8 19:49:51 -26.908090 27.509293 BFGS: 9 19:49:51 -31.405327 35.730537 BFGS: 10 19:49:52 -37.115971 46.154101 BFGS: 11 19:49:52 -44.191146 59.321182 BFGS: 12 19:49:52 -53.516285 80.155658 BFGS: 13 19:49:52 -63.968660 107.775146 BFGS: 14 19:49:52 -76.600253 146.376976 BFGS: 15 19:49:52 -97.829351 214.588083 BFGS: 16 19:49:52 -119.259055 289.040349 BFGS: 17 19:49:52 -143.219222 359.745329 BFGS: 18 19:49:52 -157.677559 413.772682 BFGS: 19 19:49:52 -226.636015 623.303273 BFGS: 20 19:49:52 -330.615474 932.836761 BFGS: 21 19:49:52 -496.985129 1450.551145 BFGS: 22 19:49:52 -666.489726 1979.917808 BFGS: 23 19:49:52 -725.942889 2168.395138 BFGS: 24 19:49:52 -799.226557 2376.722686 BFGS: 25 19:49:53 -883.918702 2658.953058 BFGS: 26 19:49:53 -920.613458 2779.543884 BFGS: 27 19:49:53 -1076.325780 3175.351623 BFGS: 28 19:49:53 -1312.156177 3878.086707 BFGS: 29 19:49:53 -1589.917896 4736.457248 BFGS: 30 19:49:53 -2013.169801 5977.905481 BFGS: 31 19:49:53 -2562.179700 7651.575778 BFGS: 32 19:49:53 -3079.044942 9125.261894 BFGS: 33 19:49:53 -4056.472690 11999.357089 BFGS: 34 19:49:53 -4861.278512 14232.526469 BFGS: 35 19:49:53 -6680.364960 19406.697630 BFGS: 36 19:49:53 -8037.188547 23081.234293 BFGS: 37 19:49:54 -11320.736435 32113.781604 BFGS: 38 19:49:54 -13963.052014 39203.999547 BFGS: 39 19:49:54 -19123.149447 53176.909028 BFGS: 40 19:49:54 -23223.783507 63962.732915 BFGS: 41 19:49:54 -29475.148677 80751.358024 BFGS: 42 19:49:54 -34552.923821 94197.156580 BFGS: 43 19:49:54 -39960.837492 108258.033823 BFGS: 44 19:49:54 -44547.030002 120288.855819 BFGS: 45 19:49:54 -50251.183529 134797.491082 BFGS: 46 19:49:54 -59720.155027 160413.495160 BFGS: 47 19:49:55 -67548.996199 180969.285406 BFGS: 48 19:49:55 -78063.091408 210331.476082 BFGS: 49 19:49:55 -88982.376680 240177.654656 BFGS: 50 19:49:55 -100029.334025 269983.601243 BFGS: 51 19:49:55 -110204.371224 299431.955217 BFGS: 52 19:49:55 -117984.128685 319439.005824 BFGS: 53 19:49:55 -127462.902092 347616.650558 BFGS: 54 19:49:55 -152130.371203 415637.220172 BFGS: 55 19:49:55 -168329.431688 467372.803987 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Maximum force component: 7550592088803.075 eV/Angstrom Maximum stress component: 3.74730353078964e+19 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[6.63381460e-21 2.50000000e-01 1.08585422e-01] [0.00000000e+00 7.50000000e-01 8.91414578e-01] [5.00000000e-01 7.50000000e-01 6.08585422e-01] [5.00000000e-01 2.50000000e-01 3.91414578e-01]] cellpar = Cell([[0.5827100589540605, -1.1852264443362587e-16, 0.0], [-3.422781357635274e-17, 1.3446353347094804, 0.0], [0.0, 0.0, 0.17320951101769258]]) forces = [[-4.14040399e-15 8.42154040e-31 7.55059209e+12] [ 1.65616160e-14 -1.19427609e-15 -7.55059209e+12] [ 0.00000000e+00 0.00000000e+00 7.55059209e+12] [ 8.28080799e-15 -1.19427609e-15 -7.55059209e+12]] stress = [ 3.74707760e+19 3.74289190e+19 3.74730353e+19 0.00000000e+00 0.00000000e+00 -4.11942414e+03] energy per atom = -2.118946219329838e+17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0