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 15:43:48 -40.787639 2.4447 BFGS: 1 15:43:48 -41.033588 2.3277 BFGS: 2 15:43:48 -41.364910 2.1602 BFGS: 3 15:43:48 -41.671537 1.9919 BFGS: 4 15:43:48 -41.953249 1.8225 BFGS: 5 15:43:48 -42.209806 1.6517 BFGS: 6 15:43:48 -42.440952 1.4794 BFGS: 7 15:43:48 -42.646414 1.3054 BFGS: 8 15:43:48 -42.826567 1.1395 BFGS: 9 15:43:48 -42.983166 0.9864 BFGS: 10 15:43:48 -43.118007 0.8452 BFGS: 11 15:43:48 -43.232751 0.7148 BFGS: 12 15:43:48 -43.328902 0.5940 BFGS: 13 15:43:48 -43.407783 0.4815 BFGS: 14 15:43:48 -43.470511 0.3758 BFGS: 15 15:43:48 -43.517973 0.2752 BFGS: 16 15:43:48 -43.550803 0.1780 BFGS: 17 15:43:48 -43.569367 0.0823 BFGS: 18 15:43:48 -43.574020 0.0115 BFGS: 19 15:43:48 -43.574034 0.0103 BFGS: 20 15:43:48 -43.574105 0.0089 BFGS: 21 15:43:48 -43.574107 0.0089 BFGS: 22 15:43:48 -43.574151 0.0067 BFGS: 23 15:43:48 -43.574174 0.0056 BFGS: 24 15:43:48 -43.574187 0.0035 BFGS: 25 15:43:48 -43.574189 0.0020 BFGS: 26 15:43:48 -43.574189 0.0015 BFGS: 27 15:43:48 -43.574190 0.0008 BFGS: 28 15:43:48 -43.574190 0.0002 BFGS: 29 15:43:48 -43.574190 0.0000 BFGS: 30 15:43:48 -43.574190 0.0000 BFGS: 31 15:43:48 -43.574190 0.0000 BFGS: 32 15:43:48 -43.574190 0.0000 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