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_2019_Li__MO_732106099012_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 17:16:26 -10.792306 0.601716 BFGS: 1 17:16:26 -10.800303 0.595239 BFGS: 2 17:16:26 -10.842619 0.558195 BFGS: 3 17:16:26 -10.878582 0.519923 BFGS: 4 17:16:26 -10.908688 0.478803 BFGS: 5 17:16:26 -10.933445 0.434921 BFGS: 6 17:16:26 -10.953357 0.388461 BFGS: 7 17:16:26 -10.968898 0.340569 BFGS: 8 17:16:26 -10.980588 0.292802 BFGS: 9 17:16:26 -10.989065 0.247754 BFGS: 10 17:16:26 -10.995115 0.205765 BFGS: 11 17:16:26 -10.999562 0.209549 BFGS: 12 17:16:26 -11.003540 0.227522 BFGS: 13 17:16:26 -11.008389 0.239392 BFGS: 14 17:16:26 -11.015091 0.244793 BFGS: 15 17:16:26 -11.024188 0.242872 BFGS: 16 17:16:26 -11.035942 0.232017 BFGS: 17 17:16:27 -11.050187 0.206157 BFGS: 18 17:16:27 -11.062805 0.161744 BFGS: 19 17:16:27 -11.070829 0.184993 BFGS: 20 17:16:27 -11.075282 0.200669 BFGS: 21 17:16:27 -11.079787 0.191682 BFGS: 22 17:16:27 -11.089757 0.137093 BFGS: 23 17:16:27 -11.098949 0.101239 BFGS: 24 17:16:27 -11.105546 0.082744 BFGS: 25 17:16:27 -11.109097 0.059448 BFGS: 26 17:16:27 -11.111307 0.035892 BFGS: 27 17:16:27 -11.112420 0.013115 BFGS: 28 17:16:27 -11.112595 0.007046 BFGS: 29 17:16:27 -11.112597 0.006428 BFGS: 30 17:16:27 -11.112600 0.006339 BFGS: 31 17:16:27 -11.112605 0.006154 BFGS: 32 17:16:27 -11.112614 0.004944 BFGS: 33 17:16:27 -11.112623 0.002421 BFGS: 34 17:16:27 -11.112627 0.000844 BFGS: 35 17:16:27 -11.112627 0.000547 BFGS: 36 17:16:27 -11.112627 0.000539 BFGS: 37 17:16:27 -11.112627 0.000539 BFGS: 38 17:16:27 -11.112627 0.000545 BFGS: 39 17:16:27 -11.112628 0.000570 BFGS: 40 17:16:27 -11.112628 0.001000 BFGS: 41 17:16:27 -11.112629 0.001521 BFGS: 42 17:16:27 -11.112631 0.001777 BFGS: 43 17:16:27 -11.112634 0.001323 BFGS: 44 17:16:27 -11.112634 0.000470 BFGS: 45 17:16:27 -11.112635 0.000106 BFGS: 46 17:16:27 -11.112635 0.000006 BFGS: 47 17:16:27 -11.112635 0.000001 BFGS: 48 17:16:27 -11.112635 0.000000 BFGS: 49 17:16:27 -11.112635 0.000000 BFGS: 50 17:16:27 -11.112635 0.000000 Minimization converged after 50 steps. Maximum force component: 1.4086446018966511e-09 eV/Angstrom Maximum stress component: 1.1054617703720862e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.31418118 0.5 ] [0.25 0.68581882 0.5 ] [0.75 0.31418118 0.5 ] [0.75 0.68581882 0.5 ]] cellpar = Cell([[5.746918027603991, 5.460175436810806e-36, 0.0], [1.8176973175141641e-35, 7.4004015688680775, 0.0], [0.0, 0.0, 2.8734590149796646]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.42726461e-33 1.40864460e-09 -1.65277739e-10] [ 8.85452921e-33 -1.40864460e-09 -1.65277739e-10] [-8.85452921e-33 1.40864460e-09 1.65277739e-10] [ 4.42726461e-33 -1.40864460e-09 1.65277739e-10]] stress = [-9.68270509e-11 -1.10546177e-10 5.91877928e-11 0.00000000e+00 0.00000000e+00 -1.44910607e-34] energy per atom = -0.5120329367784802 =============================================== 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.