element(s): ['Ge'] AFLOW prototype label: A_tP12_96_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0055', '1.1783199', '0.088509566', '0.1717905', '0.37026802', '0.25483325'] model name: SW_DingAndersen_1986_Ge__MO_775478537242_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.08850957 0.08850957 0. ] [0.1717905 0.37026802 0.25483325]] spacegroup = 96 cell = [[6.0055, 0, 0], [0, 6.0055, 0], [0, 0, 7.0764]] ========================================= Step Time Energy fmax BFGS: 0 16:38:29 -39.413290 0.659358 BFGS: 1 16:38:29 -39.462420 0.472566 BFGS: 2 16:38:29 -39.537621 0.489220 BFGS: 3 16:38:29 -39.563103 0.524638 BFGS: 4 16:38:29 -39.628024 0.405399 BFGS: 5 16:38:29 -39.665755 0.368560 BFGS: 6 16:38:29 -39.692289 0.310171 BFGS: 7 16:38:29 -39.717280 0.277193 BFGS: 8 16:38:30 -39.736747 0.293036 BFGS: 9 16:38:30 -39.755652 0.331966 BFGS: 10 16:38:30 -39.764701 0.361287 BFGS: 11 16:38:30 -39.771582 0.371870 BFGS: 12 16:38:30 -39.783747 0.370056 BFGS: 13 16:38:30 -39.797035 0.363735 BFGS: 14 16:38:30 -39.811531 0.362170 BFGS: 15 16:38:30 -39.832237 0.363926 BFGS: 16 16:38:30 -39.860083 0.362574 BFGS: 17 16:38:30 -39.892883 0.354178 BFGS: 18 16:38:30 -39.927593 0.335457 BFGS: 19 16:38:30 -39.960923 0.303735 BFGS: 20 16:38:30 -39.991734 0.269782 BFGS: 21 16:38:30 -40.018784 0.239677 BFGS: 22 16:38:30 -40.040948 0.227251 BFGS: 23 16:38:30 -40.057525 0.279783 BFGS: 24 16:38:30 -40.068947 0.319319 BFGS: 25 16:38:30 -40.077747 0.316922 BFGS: 26 16:38:30 -40.094598 0.271068 BFGS: 27 16:38:30 -40.101146 0.229540 BFGS: 28 16:38:30 -40.111376 0.150656 BFGS: 29 16:38:30 -40.120840 0.128339 BFGS: 30 16:38:30 -40.133091 0.172778 BFGS: 31 16:38:30 -40.141010 0.176397 BFGS: 32 16:38:30 -40.146650 0.162878 BFGS: 33 16:38:30 -40.150457 0.141209 BFGS: 34 16:38:30 -40.152853 0.115545 BFGS: 35 16:38:30 -40.154513 0.088299 BFGS: 36 16:38:30 -40.156131 0.068239 BFGS: 37 16:38:30 -40.159164 0.042777 BFGS: 38 16:38:30 -40.161255 0.018657 BFGS: 39 16:38:30 -40.162012 0.007870 BFGS: 40 16:38:30 -40.162178 0.006186 BFGS: 41 16:38:30 -40.162197 0.002406 BFGS: 42 16:38:30 -40.162198 0.000554 BFGS: 43 16:38:30 -40.162199 0.000075 BFGS: 44 16:38:30 -40.162199 0.000012 BFGS: 45 16:38:30 -40.162199 0.000001 BFGS: 46 16:38:30 -40.162199 0.000000 BFGS: 47 16:38:30 -40.162199 0.000000 BFGS: 48 16:38:30 -40.162199 0.000000 Minimization converged after 48 steps. Maximum force component: 5.874394303498143e-10 eV/Angstrom Maximum stress component: 6.208467153317385e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.03650521e-01 1.03650521e-01 5.92178688e-32] [8.96349479e-01 8.96349479e-01 5.00000000e-01] [3.96349479e-01 6.03650521e-01 7.50000000e-01] [6.03650521e-01 3.96349479e-01 2.50000000e-01] [1.93693329e-01 3.70720312e-01 2.79388793e-01] [8.06306671e-01 6.29279688e-01 7.79388793e-01] [1.29279688e-01 6.93693329e-01 2.93887925e-02] [8.70720312e-01 3.06306671e-01 5.29388793e-01] [3.06306671e-01 8.70720312e-01 4.70611207e-01] [6.93693329e-01 1.29279688e-01 9.70611207e-01] [3.70720312e-01 1.93693329e-01 7.20611207e-01] [6.29279688e-01 8.06306671e-01 2.20611207e-01]] cellpar = Cell([[6.270672569036821, -1.0467464989318709e-35, -1.3504792293336448e-37], [2.008807776606826e-35, 6.270672569036819, 8.636281535813071e-18], [8.279047630858919e-37, 1.2307050912422145e-17, 6.309420059737912]]) forces = [[ 5.84012542e-10 5.84012542e-10 8.04097755e-28] [-5.84012542e-10 -5.84012542e-10 -8.04331064e-28] [-5.84012542e-10 5.84012542e-10 8.04175524e-28] [ 5.84012542e-10 -5.84012542e-10 -8.04331064e-28] [-4.24673557e-10 4.31369843e-10 5.87439430e-10] [ 4.24673557e-10 -4.31369843e-10 5.87439430e-10] [-4.31369843e-10 -4.24673557e-10 5.87439430e-10] [ 4.31369843e-10 4.24673557e-10 5.87439430e-10] [ 4.24673557e-10 4.31369843e-10 -5.87439430e-10] [-4.24673557e-10 -4.31369843e-10 -5.87439430e-10] [ 4.31369843e-10 -4.24673557e-10 -5.87439430e-10] [-4.31369843e-10 4.24673557e-10 -5.87439430e-10]] stress = [-6.20846715e-11 -6.20846715e-11 -3.56701463e-11 3.34003228e-29 3.40801911e-48 3.68737150e-63] energy per atom = -3.346849881518308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0