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 17:41:59 -110.386434 1.8944 BFGS: 1 17:41:59 -110.622493 1.8890 BFGS: 2 17:41:59 -111.032344 1.8638 BFGS: 3 17:41:59 -111.413605 1.8137 BFGS: 4 17:41:59 -111.764235 1.7482 BFGS: 5 17:41:59 -112.073605 1.6527 BFGS: 6 17:41:59 -112.336788 1.5388 BFGS: 7 17:41:59 -112.560731 1.4192 BFGS: 8 17:41:59 -112.757456 1.3065 BFGS: 9 17:41:59 -112.937867 1.2034 BFGS: 10 17:41:59 -113.109231 1.1003 BFGS: 11 17:41:59 -113.272740 1.0214 BFGS: 12 17:41:59 -113.430969 0.9739 BFGS: 13 17:41:59 -113.579755 0.9256 BFGS: 14 17:41:59 -113.719467 0.8766 BFGS: 15 17:41:59 -113.850286 0.8266 BFGS: 16 17:41:59 -113.972288 0.7759 BFGS: 17 17:41:59 -114.085484 0.7242 BFGS: 18 17:41:59 -114.189841 0.6716 BFGS: 19 17:41:59 -114.285299 0.6181 BFGS: 20 17:41:59 -114.371777 0.5637 BFGS: 21 17:41:59 -114.449179 0.5084 BFGS: 22 17:41:59 -114.517407 0.4520 BFGS: 23 17:41:59 -114.576358 0.3948 BFGS: 24 17:41:59 -114.625944 0.3365 BFGS: 25 17:41:59 -114.666098 0.2774 BFGS: 26 17:41:59 -114.696807 0.2174 BFGS: 27 17:41:59 -114.718175 0.1567 BFGS: 28 17:41:59 -114.730648 0.1050 BFGS: 29 17:41:59 -114.735590 0.1320 BFGS: 30 17:41:59 -114.740186 0.1438 BFGS: 31 17:41:59 -114.749166 0.1402 BFGS: 32 17:41:59 -114.754722 0.1126 BFGS: 33 17:41:59 -114.758233 0.0990 BFGS: 34 17:41:59 -114.761377 0.1163 BFGS: 35 17:41:59 -114.767397 0.1236 BFGS: 36 17:41:59 -114.776874 0.1085 BFGS: 37 17:41:59 -114.786731 0.0686 BFGS: 38 17:41:59 -114.791475 0.0609 BFGS: 39 17:41:59 -114.792653 0.0431 BFGS: 40 17:41:59 -114.793039 0.0261 BFGS: 41 17:41:59 -114.793299 0.0251 BFGS: 42 17:41:59 -114.793433 0.0212 BFGS: 43 17:41:59 -114.793476 0.0176 BFGS: 44 17:41:59 -114.793501 0.0153 BFGS: 45 17:42:00 -114.793534 0.0132 BFGS: 46 17:42:00 -114.793564 0.0123 BFGS: 47 17:42:00 -114.793588 0.0126 BFGS: 48 17:42:00 -114.793611 0.0130 BFGS: 49 17:42:00 -114.793647 0.0130 BFGS: 50 17:42:00 -114.793707 0.0110 BFGS: 51 17:42:00 -114.793773 0.0066 BFGS: 52 17:42:00 -114.793807 0.0036 BFGS: 53 17:42:00 -114.793814 0.0016 BFGS: 54 17:42:00 -114.793815 0.0011 BFGS: 55 17:42:00 -114.793815 0.0009 BFGS: 56 17:42:00 -114.793816 0.0006 BFGS: 57 17:42:00 -114.793816 0.0005 BFGS: 58 17:42:00 -114.793816 0.0003 BFGS: 59 17:42:00 -114.793816 0.0002 BFGS: 60 17:42:00 -114.793816 0.0001 BFGS: 61 17:42:00 -114.793816 0.0001 BFGS: 62 17:42:00 -114.793816 0.0001 BFGS: 63 17:42:00 -114.793816 0.0000 BFGS: 64 17:42:00 -114.793816 0.0000 BFGS: 65 17:42:00 -114.793816 0.0000 BFGS: 66 17:42:00 -114.793816 0.0000 BFGS: 67 17:42:00 -114.793816 0.0000 Minimization converged after 67 steps. Maximum force component: 6.278274877410947e-09 eV/Angstrom Maximum stress component: 2.0553990206619787e-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 8.32882243e-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 8.32882243e-33] [5.30703305e-01 8.66460162e-01 0.00000000e+00] [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 7.49594019e-34] [8.66460162e-01 5.30703305e-01 0.00000000e+00] [7.49971232e-01 5.53364671e-02 8.62033122e-33] [2.50028768e-01 9.44663533e-01 0.00000000e+00] [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 2.33207028e-33] [9.44663533e-01 2.50028768e-01 0.00000000e+00] [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([[8.635489863321098, 5.101830056236754e-36, 1.9491112980674048e-32], [2.4306583257056742e-36, 8.6354898633211, 4.815384725828296e-18], [-1.5225218422393197e-32, 2.4448525316332322e-18, 4.624735272231818]]) forces = [[-4.45447969e-09 -4.45447969e-09 -2.48393940e-27] [ 4.45447969e-09 4.45447969e-09 2.48393940e-27] [ 4.45447969e-09 -4.45447969e-09 -2.48393940e-27] [-4.45447969e-09 4.45447969e-09 2.48393940e-27] [-1.87048243e-09 3.38119838e-09 1.88541996e-27] [ 1.87048243e-09 -3.38119838e-09 -1.88544846e-27] [-3.38119838e-09 -1.87048243e-09 -1.04308903e-27] [ 3.38119838e-09 1.87048243e-09 1.04303203e-27] [ 1.87048243e-09 3.38119838e-09 1.88544846e-27] [-1.87048243e-09 -3.38119838e-09 -1.88541996e-27] [ 3.38119838e-09 -1.87048243e-09 -1.04301778e-27] [-3.38119838e-09 1.87048243e-09 1.04311754e-27] [ 2.69492217e-09 -2.00395686e-09 -1.11746102e-27] [-2.69492217e-09 2.00395686e-09 1.11746102e-27] [ 2.00395686e-09 2.69492217e-09 1.50273362e-27] [-2.00395686e-09 -2.69492217e-09 -1.50276212e-27] [-2.69492217e-09 -2.00395686e-09 -1.11746102e-27] [ 2.69492217e-09 2.00395686e-09 1.11746102e-27] [-2.00395686e-09 2.69492217e-09 1.50276212e-27] [ 2.00395686e-09 -2.69492217e-09 -1.50273362e-27] [ 8.81254782e-11 8.81254782e-11 -6.27827488e-09] [-8.81254782e-11 -8.81254782e-11 -6.27827488e-09] [-8.81254782e-11 8.81254782e-11 -6.27827488e-09] [ 8.81254782e-11 -8.81254782e-11 -6.27827488e-09] [-8.81254782e-11 8.81254782e-11 6.27827488e-09] [ 8.81254782e-11 -8.81254782e-11 6.27827488e-09] [ 8.81254782e-11 8.81254782e-11 6.27827488e-09] [-8.81254782e-11 -8.81254782e-11 6.27827488e-09]] stress = [-2.05539902e-10 -2.05539902e-10 -1.12451855e-10 -1.03233686e-25 -3.08636016e-34 4.87253039e-51] energy per atom = -4.099779136596031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0