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 15:50:43 -40.787639 2.444694 BFGS: 1 15:50:43 -41.033588 2.327734 BFGS: 2 15:50:43 -41.364910 2.160172 BFGS: 3 15:50:43 -41.671537 1.991867 BFGS: 4 15:50:43 -41.953249 1.822484 BFGS: 5 15:50:43 -42.209806 1.651739 BFGS: 6 15:50:43 -42.440952 1.479387 BFGS: 7 15:50:43 -42.646414 1.305407 BFGS: 8 15:50:43 -42.826567 1.139468 BFGS: 9 15:50:43 -42.983166 0.986404 BFGS: 10 15:50:43 -43.118007 0.845209 BFGS: 11 15:50:43 -43.232751 0.714809 BFGS: 12 15:50:43 -43.328902 0.594015 BFGS: 13 15:50:43 -43.407783 0.481497 BFGS: 14 15:50:43 -43.470511 0.375772 BFGS: 15 15:50:43 -43.517973 0.275202 BFGS: 16 15:50:43 -43.550803 0.178007 BFGS: 17 15:50:44 -43.569367 0.082288 BFGS: 18 15:50:44 -43.574020 0.011468 BFGS: 19 15:50:44 -43.574034 0.010333 BFGS: 20 15:50:44 -43.574105 0.008892 BFGS: 21 15:50:44 -43.574107 0.008890 BFGS: 22 15:50:44 -43.574151 0.006705 BFGS: 23 15:50:44 -43.574174 0.005573 BFGS: 24 15:50:44 -43.574187 0.003538 BFGS: 25 15:50:44 -43.574189 0.002032 BFGS: 26 15:50:44 -43.574189 0.001488 BFGS: 27 15:50:44 -43.574190 0.000801 BFGS: 28 15:50:44 -43.574190 0.000174 BFGS: 29 15:50:44 -43.574190 0.000043 BFGS: 30 15:50:44 -43.574190 0.000005 BFGS: 31 15:50:44 -43.574190 0.000000 BFGS: 32 15:50:44 -43.574190 0.000000 Minimization converged after 32 steps. Maximum force component: 6.1070270264418375e-09 eV/Angstrom Maximum stress component: 1.3426086533280664e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 1.36399359e-34 9.37500000e-02] [0.00000000e+00 0.00000000e+00 5.93750000e-01] [0.00000000e+00 4.57554690e-35 9.06250000e-01] [0.00000000e+00 0.00000000e+00 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, -1.4789934491853727e-17, 1.4030284225943689e-36], [-2.2496777103994914, 3.8965560950671443, 8.302346857449667e-37], [2.2726704889488326e-37, 1.670917004523152e-35, 14.694833269225743]]) forces = [[ 1.84862791e-32 2.29285077e-45 2.01649470e-09] [ 3.11866620e-47 2.29291154e-45 2.01649470e-09] [-1.84862791e-32 -2.29285077e-45 -2.01649470e-09] [ 9.24313956e-33 -1.60095873e-32 -2.01649470e-09] [ 5.54588373e-32 6.94398312e-45 6.10702703e-09] [-7.39451165e-32 3.20191747e-32 6.10702703e-09] [-9.54761271e-47 -3.20191747e-32 -6.10702703e-09] [ 2.87403871e-32 -8.17989853e-32 -6.10702703e-09]] stress = [ 1.00705245e-10 1.00705245e-10 1.34260865e-10 -2.33204524e-34 -3.10709295e-35 -1.55929553e-26] energy per atom = -5.446773718837825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0