element(s): ['Ge'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0525', '3.2827144', '0.093193141', '0.65583867'] model name: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0. 0. 0.09319314] [0.33333333 0.66666667 0.15583867]] spacegroup = 194 cell = [[4.0525, 0, 0], [-2.02625, 3.5095679488364, 0], [0, 0, 13.3032]] ========================================= Step Time Energy fmax BFGS: 0 16:35:52 -40.787639 2.444694 BFGS: 1 16:35:52 -41.033588 2.327734 BFGS: 2 16:35:52 -41.364910 2.160172 BFGS: 3 16:35:52 -41.671537 1.991867 BFGS: 4 16:35:52 -41.953249 1.822484 BFGS: 5 16:35:52 -42.209806 1.651739 BFGS: 6 16:35:52 -42.440952 1.479387 BFGS: 7 16:35:52 -42.646414 1.305407 BFGS: 8 16:35:52 -42.826567 1.139468 BFGS: 9 16:35:52 -42.983166 0.986404 BFGS: 10 16:35:52 -43.118007 0.845209 BFGS: 11 16:35:52 -43.232751 0.714809 BFGS: 12 16:35:52 -43.328902 0.594015 BFGS: 13 16:35:52 -43.407783 0.481497 BFGS: 14 16:35:52 -43.470511 0.375772 BFGS: 15 16:35:52 -43.517973 0.275202 BFGS: 16 16:35:52 -43.550803 0.178007 BFGS: 17 16:35:52 -43.569367 0.082288 BFGS: 18 16:35:52 -43.574020 0.011468 BFGS: 19 16:35:52 -43.574034 0.010333 BFGS: 20 16:35:52 -43.574105 0.008892 BFGS: 21 16:35:52 -43.574107 0.008890 BFGS: 22 16:35:52 -43.574151 0.006705 BFGS: 23 16:35:52 -43.574174 0.005573 BFGS: 24 16:35:52 -43.574187 0.003538 BFGS: 25 16:35:52 -43.574189 0.002032 BFGS: 26 16:35:52 -43.574189 0.001488 BFGS: 27 16:35:52 -43.574190 0.000801 BFGS: 28 16:35:52 -43.574190 0.000174 BFGS: 29 16:35:52 -43.574190 0.000043 BFGS: 30 16:35:52 -43.574190 0.000005 BFGS: 31 16:35:52 -43.574190 0.000000 BFGS: 32 16:35:52 -43.574190 0.000000 Minimization converged after 32 steps. Maximum force component: 6.1070293579101875e-09 eV/Angstrom Maximum stress component: 1.3426096722263319e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 9.00798502e-35 9.37500000e-02] [1.15079519e-35 0.00000000e+00 5.93750000e-01] [9.09197121e-35 0.00000000e+00 9.06250000e-01] [0.00000000e+00 4.87543414e-35 4.06250000e-01] [3.33333333e-01 6.66666667e-01 1.56250000e-01] [6.66666667e-01 3.33333333e-01 6.56250000e-01] [6.66666667e-01 3.33333333e-01 8.43750000e-01] [3.33333333e-01 6.66666667e-01 3.43750000e-01]] cellpar = Cell([[4.499355420798983, -1.0025624197574515e-17, -3.821434789137761e-37], [-2.2496777103994914, 3.8965560950671425, -7.91566036389147e-37], [-3.346658137386311e-37, -1.9474989159015447e-35, 14.694833269225747]]) forces = [[ 3.69725582e-32 -6.40383493e-32 2.01648538e-09] [ 3.69725582e-32 -2.67252039e-45 2.01648538e-09] [-1.66376512e-31 6.40383493e-32 -2.01648538e-09] [ 5.54588373e-32 6.40383493e-32 -2.01648538e-09] [-1.39083848e-46 -8.09361552e-45 6.10702936e-09] [ 1.29403954e-31 -8.09390386e-45 6.10702936e-09] [-1.84862791e-32 6.40383493e-32 -6.10702936e-09] [ 1.39083848e-46 8.09361552e-45 -6.10702936e-09]] stress = [ 1.00705087e-10 1.00705087e-10 1.34260967e-10 2.87020952e-34 -6.68037116e-46 3.87316641e-26] energy per atom = -5.446773718837824 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0