element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 17:19:04 -10.793058 0.567326 BFGS: 1 17:19:04 -10.800378 0.563676 BFGS: 2 17:19:04 -10.843034 0.545391 BFGS: 3 17:19:04 -10.882186 0.532299 BFGS: 4 17:19:04 -10.918343 0.520704 BFGS: 5 17:19:04 -10.951063 0.504005 BFGS: 6 17:19:04 -10.979950 0.484834 BFGS: 7 17:19:04 -11.005091 0.463235 BFGS: 8 17:19:04 -11.026913 0.440251 BFGS: 9 17:19:04 -11.045313 0.396321 BFGS: 10 17:19:04 -11.059733 0.329250 BFGS: 11 17:19:04 -11.070552 0.263708 BFGS: 12 17:19:04 -11.078890 0.201986 BFGS: 13 17:19:04 -11.086034 0.206426 BFGS: 14 17:19:04 -11.093453 0.225192 BFGS: 15 17:19:04 -11.103298 0.231818 BFGS: 16 17:19:04 -11.117007 0.213730 BFGS: 17 17:19:04 -11.126793 0.157933 BFGS: 18 17:19:04 -11.130174 0.108718 BFGS: 19 17:19:04 -11.131626 0.093671 BFGS: 20 17:19:04 -11.134465 0.118371 BFGS: 21 17:19:04 -11.139946 0.145947 BFGS: 22 17:19:04 -11.149479 0.152090 BFGS: 23 17:19:04 -11.156890 0.132257 BFGS: 24 17:19:04 -11.162158 0.102360 BFGS: 25 17:19:04 -11.165908 0.067918 BFGS: 26 17:19:04 -11.168123 0.031264 BFGS: 27 17:19:04 -11.168709 0.007206 BFGS: 28 17:19:04 -11.168720 0.005369 BFGS: 29 17:19:04 -11.168723 0.005145 BFGS: 30 17:19:04 -11.168724 0.005114 BFGS: 31 17:19:04 -11.168728 0.004621 BFGS: 32 17:19:04 -11.168734 0.003453 BFGS: 33 17:19:04 -11.168741 0.001719 BFGS: 34 17:19:04 -11.168745 0.001063 BFGS: 35 17:19:04 -11.168746 0.000779 BFGS: 36 17:19:04 -11.168746 0.000770 BFGS: 37 17:19:04 -11.168746 0.000771 BFGS: 38 17:19:04 -11.168746 0.000769 BFGS: 39 17:19:04 -11.168747 0.000753 BFGS: 40 17:19:04 -11.168748 0.000684 BFGS: 41 17:19:04 -11.168749 0.000707 BFGS: 42 17:19:04 -11.168749 0.000441 BFGS: 43 17:19:04 -11.168750 0.000112 BFGS: 44 17:19:04 -11.168750 0.000007 BFGS: 45 17:19:04 -11.168750 0.000001 BFGS: 46 17:19:04 -11.168750 0.000000 BFGS: 47 17:19:04 -11.168750 0.000000 Minimization converged after 47 steps. Maximum force component: 2.4974129838803427e-10 eV/Angstrom Maximum stress component: 6.715050684927562e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 9.17603708e-53 0.00000000e+00] [2.50000000e-01 3.07169296e-01 5.00000000e-01] [2.50000000e-01 6.92830704e-01 5.00000000e-01] [7.50000000e-01 3.07169296e-01 5.00000000e-01] [7.50000000e-01 6.92830704e-01 5.00000000e-01]] cellpar = Cell([[5.86407509306829, -7.633996811381e-36, 0.0], [1.565396443050081e-36, 7.281914529615552, 0.0], [0.0, 0.0, 2.9320375457212253]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.80700765e-32 2.49741298e-10 1.41663236e-10] [-5.36869993e-47 -2.49741298e-10 1.41663236e-10] [ 5.36869993e-47 2.49741298e-10 -1.41663236e-10] [ 1.80700765e-32 -2.49741298e-10 -1.41663236e-10]] stress = [ 6.71505068e-11 1.28522717e-11 -3.08991960e-11 0.00000000e+00 0.00000000e+00 -7.21631310e-35] energy per atom = -0.5130086175250949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP6_51_ak, while relaxed is A_tP3_123_ah. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.