element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 16:53:51 -110.386434 1.894417 BFGS: 1 16:53:51 -110.622493 1.889041 BFGS: 2 16:53:51 -111.032344 1.863786 BFGS: 3 16:53:51 -111.413605 1.813663 BFGS: 4 16:53:51 -111.764235 1.748206 BFGS: 5 16:53:51 -112.073605 1.652695 BFGS: 6 16:53:52 -112.336788 1.538849 BFGS: 7 16:53:52 -112.560731 1.419217 BFGS: 8 16:53:52 -112.757456 1.306454 BFGS: 9 16:53:52 -112.937867 1.203442 BFGS: 10 16:53:52 -113.109231 1.100272 BFGS: 11 16:53:52 -113.272740 1.021350 BFGS: 12 16:53:52 -113.430969 0.973879 BFGS: 13 16:53:52 -113.579755 0.925628 BFGS: 14 16:53:52 -113.719467 0.876560 BFGS: 15 16:53:52 -113.850286 0.826647 BFGS: 16 16:53:52 -113.972288 0.775867 BFGS: 17 16:53:52 -114.085484 0.724201 BFGS: 18 16:53:52 -114.189841 0.671631 BFGS: 19 16:53:52 -114.285299 0.618143 BFGS: 20 16:53:52 -114.371777 0.563722 BFGS: 21 16:53:52 -114.449179 0.508356 BFGS: 22 16:53:52 -114.517407 0.452038 BFGS: 23 16:53:52 -114.576358 0.394766 BFGS: 24 16:53:52 -114.625944 0.336548 BFGS: 25 16:53:52 -114.666098 0.277409 BFGS: 26 16:53:52 -114.696807 0.217405 BFGS: 27 16:53:52 -114.718175 0.156664 BFGS: 28 16:53:52 -114.730648 0.104977 BFGS: 29 16:53:52 -114.735590 0.132027 BFGS: 30 16:53:52 -114.740186 0.143798 BFGS: 31 16:53:52 -114.749166 0.140217 BFGS: 32 16:53:52 -114.754722 0.112582 BFGS: 33 16:53:52 -114.758233 0.099027 BFGS: 34 16:53:52 -114.761377 0.116340 BFGS: 35 16:53:52 -114.767397 0.123648 BFGS: 36 16:53:52 -114.776874 0.108467 BFGS: 37 16:53:52 -114.786731 0.068565 BFGS: 38 16:53:52 -114.791475 0.060927 BFGS: 39 16:53:52 -114.792653 0.043072 BFGS: 40 16:53:52 -114.793039 0.026063 BFGS: 41 16:53:52 -114.793299 0.025137 BFGS: 42 16:53:52 -114.793433 0.021228 BFGS: 43 16:53:52 -114.793476 0.017557 BFGS: 44 16:53:52 -114.793501 0.015279 BFGS: 45 16:53:52 -114.793534 0.013184 BFGS: 46 16:53:52 -114.793564 0.012283 BFGS: 47 16:53:52 -114.793588 0.012555 BFGS: 48 16:53:52 -114.793611 0.013038 BFGS: 49 16:53:52 -114.793647 0.012975 BFGS: 50 16:53:52 -114.793707 0.011039 BFGS: 51 16:53:52 -114.793773 0.006566 BFGS: 52 16:53:52 -114.793807 0.003580 BFGS: 53 16:53:52 -114.793814 0.001640 BFGS: 54 16:53:52 -114.793815 0.001136 BFGS: 55 16:53:52 -114.793815 0.000876 BFGS: 56 16:53:52 -114.793816 0.000570 BFGS: 57 16:53:53 -114.793816 0.000504 BFGS: 58 16:53:53 -114.793816 0.000280 BFGS: 59 16:53:53 -114.793816 0.000199 BFGS: 60 16:53:53 -114.793816 0.000129 BFGS: 61 16:53:53 -114.793816 0.000081 BFGS: 62 16:53:53 -114.793816 0.000050 BFGS: 63 16:53:53 -114.793816 0.000015 BFGS: 64 16:53:53 -114.793816 0.000002 BFGS: 65 16:53:53 -114.793816 0.000001 BFGS: 66 16:53:53 -114.793816 0.000000 BFGS: 67 16:53:53 -114.793816 0.000000 Minimization converged after 67 steps. Maximum force component: 6.2782813982364935e-09 eV/Angstrom Maximum stress component: 2.0553931101912425e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.01061990e-01 4.01061990e-01 0.00000000e+00] [5.98938010e-01 5.98938010e-01 2.66522318e-33] [9.89380099e-02 9.01061990e-01 5.00000000e-01] [9.01061990e-01 9.89380099e-02 5.00000000e-01] [4.69296695e-01 1.33539838e-01 2.49864673e-34] [5.30703305e-01 8.66460162e-01 1.66576449e-33] [3.66460162e-01 9.69296695e-01 5.00000000e-01] [6.33539838e-01 3.07033051e-02 5.00000000e-01] [3.07033051e-02 6.33539838e-01 5.00000000e-01] [9.69296695e-01 3.66460162e-01 5.00000000e-01] [1.33539838e-01 4.69296695e-01 0.00000000e+00] [8.66460162e-01 5.30703305e-01 1.33261159e-33] [7.49971232e-01 5.53364671e-02 0.00000000e+00] [2.50028768e-01 9.44663533e-01 7.32936374e-33] [4.44663533e-01 2.49971232e-01 5.00000000e-01] [5.55336467e-01 7.50028768e-01 5.00000000e-01] [7.50028768e-01 5.55336467e-01 5.00000000e-01] [2.49971232e-01 4.44663533e-01 5.00000000e-01] [5.53364671e-02 7.49971232e-01 0.00000000e+00] [9.44663533e-01 2.50028768e-01 4.83071701e-33] [1.90426342e-01 1.90426342e-01 2.52999098e-01] [8.09573658e-01 8.09573658e-01 2.52999098e-01] [3.09573658e-01 6.90426342e-01 7.52999098e-01] [6.90426342e-01 3.09573658e-01 7.52999098e-01] [3.09573658e-01 6.90426342e-01 2.47000902e-01] [6.90426342e-01 3.09573658e-01 2.47000902e-01] [1.90426342e-01 1.90426342e-01 7.47000902e-01] [8.09573658e-01 8.09573658e-01 7.47000902e-01]] cellpar = Cell([[8.635489863321101, 3.24030776707112e-36, -1.367876654658697e-31], [5.8554330831845627e-36, 8.635489863321101, 1.5470016101909945e-17], [-3.816905108985627e-32, 8.196686283845262e-18, 4.624735272231819]]) forces = [[-4.45447869e-09 -4.45447869e-09 -7.97995922e-27] [ 4.45447869e-09 4.45447869e-09 7.97993072e-27] [ 4.45447869e-09 -4.45447869e-09 -7.97998773e-27] [-4.45447869e-09 4.45447869e-09 7.97997348e-27] [-1.87048361e-09 3.38119493e-09 6.05728605e-27] [ 1.87048361e-09 -3.38119493e-09 -6.05722905e-27] [-3.38119493e-09 -1.87048361e-09 -3.35087088e-27] [ 3.38119493e-09 1.87048361e-09 3.35087088e-27] [ 1.87048361e-09 3.38119493e-09 6.05722905e-27] [-1.87048361e-09 -3.38119493e-09 -6.05725755e-27] [ 3.38119493e-09 -1.87048361e-09 -3.35087088e-27] [-3.38119493e-09 1.87048361e-09 3.35087088e-27] [ 2.69492150e-09 -2.00396103e-09 -3.59000276e-27] [-2.69492150e-09 2.00396103e-09 3.58998851e-27] [ 2.00396103e-09 2.69492150e-09 4.82780707e-27] [-2.00396103e-09 -2.69492150e-09 -4.82780707e-27] [-2.69492150e-09 -2.00396103e-09 -3.58998851e-27] [ 2.69492150e-09 2.00396103e-09 3.58998851e-27] [-2.00396103e-09 2.69492150e-09 4.82780707e-27] [ 2.00396103e-09 -2.69492150e-09 -4.82780707e-27] [ 8.81231794e-11 8.81231794e-11 -6.27828140e-09] [-8.81231794e-11 -8.81231794e-11 -6.27828140e-09] [-8.81231794e-11 8.81231794e-11 -6.27828140e-09] [ 8.81231794e-11 -8.81231794e-11 -6.27828140e-09] [-8.81231794e-11 8.81231794e-11 6.27828140e-09] [ 8.81231794e-11 -8.81231794e-11 6.27828140e-09] [ 8.81231794e-11 8.81231794e-11 6.27828140e-09] [-8.81231794e-11 -8.81231794e-11 6.27828140e-09]] stress = [-2.05539311e-10 -2.05539311e-10 -1.12451283e-10 3.59232547e-26 1.23454406e-33 7.34034923e-50] energy per atom = -4.099779136596038 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0