element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 14:56:46 -683.069511 1.143052 BFGS: 1 14:56:47 -683.790366 1.178335 BFGS: 2 14:56:47 -685.936291 1.211948 BFGS: 3 14:56:48 -687.877656 1.117211 BFGS: 4 14:56:48 -689.435980 0.891004 BFGS: 5 14:56:49 -690.452272 0.550264 BFGS: 6 14:56:50 -690.864710 0.480949 BFGS: 7 14:56:51 -690.975772 0.443957 BFGS: 8 14:56:52 -691.444658 0.326085 BFGS: 9 14:56:54 -691.524525 0.304865 BFGS: 10 14:56:54 -691.757030 0.234076 BFGS: 11 14:56:55 -691.822532 0.220875 BFGS: 12 14:56:55 -691.843487 0.227569 BFGS: 13 14:56:56 -691.847083 0.231122 BFGS: 14 14:56:57 -691.856515 0.235643 BFGS: 15 14:56:57 -691.878052 0.236854 BFGS: 16 14:56:59 -691.901171 0.232298 BFGS: 17 14:56:59 -691.926055 0.225001 BFGS: 18 14:57:00 -691.952155 0.216090 BFGS: 19 14:57:01 -691.978867 0.206078 BFGS: 20 14:57:01 -692.005651 0.195252 BFGS: 21 14:57:02 -692.032033 0.183799 BFGS: 22 14:57:02 -692.057610 0.171854 BFGS: 23 14:57:03 -692.082046 0.159515 BFGS: 24 14:57:04 -692.105077 0.146857 BFGS: 25 14:57:05 -692.126494 0.133935 BFGS: 26 14:57:06 -692.146142 0.120790 BFGS: 27 14:57:06 -692.163898 0.107450 BFGS: 28 14:57:07 -692.179673 0.093939 BFGS: 29 14:57:08 -692.193393 0.080269 BFGS: 30 14:57:09 -692.205001 0.066454 BFGS: 31 14:57:09 -692.214451 0.052498 BFGS: 32 14:57:10 -692.221699 0.038406 BFGS: 33 14:57:10 -692.226710 0.024178 BFGS: 34 14:57:11 -692.229445 0.009807 BFGS: 35 14:57:12 -692.229983 0.000294 BFGS: 36 14:57:13 -692.229984 0.000209 BFGS: 37 14:57:14 -692.229984 0.000013 BFGS: 38 14:57:14 -692.229984 0.000001 BFGS: 39 14:57:15 -692.229984 0.000000 BFGS: 40 14:57:15 -692.229984 0.000000 Minimization converged after 40 steps. Maximum force component: 3.7128169809532067e-09 eV/Angstrom Maximum stress component: 3.7916310215864955e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.48560542e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.85915161e-33] [5.00000000e-01 1.85778976e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.01350835e-01 9.01350835e-01 9.01350835e-01] [9.86491653e-02 5.98649165e-01 4.01350835e-01] [5.98649165e-01 4.01350835e-01 9.86491653e-02] [4.01350835e-01 9.86491653e-02 5.98649165e-01] [6.51350835e-01 1.51350835e-01 8.48649165e-01] [3.48649165e-01 3.48649165e-01 3.48649165e-01] [1.51350835e-01 8.48649165e-01 6.51350835e-01] [8.48649165e-01 6.51350835e-01 1.51350835e-01] [1.51350835e-01 6.51350835e-01 8.48649165e-01] [6.51350835e-01 8.48649165e-01 1.51350835e-01] [8.48649165e-01 1.51350835e-01 6.51350835e-01] [5.98649165e-01 9.86491653e-02 4.01350835e-01] [9.86491653e-02 4.01350835e-01 5.98649165e-01] [4.01350835e-01 5.98649165e-01 9.86491653e-02] [9.01350835e-01 4.01350835e-01 4.01350835e-01] [9.86491653e-02 9.86491653e-02 9.01350835e-01] [5.98649165e-01 9.01350835e-01 5.98649165e-01] [6.51350835e-01 6.51350835e-01 3.48649165e-01] [3.48649165e-01 8.48649165e-01 8.48649165e-01] [1.51350835e-01 3.48649165e-01 1.51350835e-01] [1.51350835e-01 1.51350835e-01 3.48649165e-01] [6.51350835e-01 3.48649165e-01 6.51350835e-01] [5.98649165e-01 5.98649165e-01 9.01350835e-01] [9.86491653e-02 9.01350835e-01 9.86491653e-02] [4.01350835e-01 9.01350835e-01 4.01350835e-01] [9.01350835e-01 9.86491653e-02 9.86491653e-02] [8.48649165e-01 3.48649165e-01 8.48649165e-01] [3.48649165e-01 6.51350835e-01 6.51350835e-01] [3.48649165e-01 1.51350835e-01 1.51350835e-01] [9.01350835e-01 5.98649165e-01 5.98649165e-01] [4.01350835e-01 4.01350835e-01 9.01350835e-01] [8.48649165e-01 8.48649165e-01 3.48649165e-01] [4.40924930e-01 4.40924930e-01 2.55934786e-01] [5.59075070e-01 5.90750701e-02 7.55934786e-01] [5.90750701e-02 9.40924930e-01 7.44065214e-01] [9.40924930e-01 5.59075070e-01 2.44065214e-01] [2.55934786e-01 4.40924930e-01 4.40924930e-01] [7.55934786e-01 5.59075070e-01 5.90750701e-02] [7.44065214e-01 5.90750701e-02 9.40924930e-01] [2.44065214e-01 9.40924930e-01 5.59075070e-01] [4.40924930e-01 2.55934786e-01 4.40924930e-01] [5.90750701e-02 7.55934786e-01 5.59075070e-01] [9.40924930e-01 7.44065214e-01 5.90750701e-02] [5.59075070e-01 2.44065214e-01 9.40924930e-01] [1.90924930e-01 6.90924930e-01 4.94065214e-01] [8.09075070e-01 8.09075070e-01 9.94065214e-01] [6.90924930e-01 3.09075070e-01 5.93478640e-03] [3.09075070e-01 1.90924930e-01 5.05934786e-01] [1.90924930e-01 5.05934786e-01 3.09075070e-01] [3.09075070e-01 5.93478640e-03 6.90924930e-01] [8.09075070e-01 9.94065214e-01 8.09075070e-01] [6.90924930e-01 4.94065214e-01 1.90924930e-01] [5.93478640e-03 6.90924930e-01 3.09075070e-01] [5.05934786e-01 3.09075070e-01 1.90924930e-01] [4.94065214e-01 1.90924930e-01 6.90924930e-01] [9.94065214e-01 8.09075070e-01 8.09075070e-01] [6.90924930e-01 1.90924930e-01 4.94065214e-01] [1.90924930e-01 3.09075070e-01 5.05934786e-01] [3.09075070e-01 6.90924930e-01 5.93478640e-03] [4.94065214e-01 6.90924930e-01 1.90924930e-01] [5.05934786e-01 1.90924930e-01 3.09075070e-01] [5.93478640e-03 3.09075070e-01 6.90924930e-01] [1.90924930e-01 4.94065214e-01 6.90924930e-01] [3.09075070e-01 5.05934786e-01 1.90924930e-01] [6.90924930e-01 5.93478640e-03 3.09075070e-01] [5.90750701e-02 5.59075070e-01 7.55934786e-01] [5.59075070e-01 9.40924930e-01 2.44065214e-01] [9.40924930e-01 5.90750701e-02 7.44065214e-01] [5.90750701e-02 7.44065214e-01 9.40924930e-01] [9.40924930e-01 2.44065214e-01 5.59075070e-01] [5.59075070e-01 7.55934786e-01 5.90750701e-02] [2.44065214e-01 5.59075070e-01 9.40924930e-01] [7.44065214e-01 9.40924930e-01 5.90750701e-02] [7.55934786e-01 5.90750701e-02 5.59075070e-01] [4.40924930e-01 9.40924930e-01 7.55934786e-01] [5.59075070e-01 5.59075070e-01 2.55934786e-01] [5.90750701e-02 4.40924930e-01 2.44065214e-01] [2.55934786e-01 9.40924930e-01 9.40924930e-01] [7.44065214e-01 5.59075070e-01 4.40924930e-01] [2.44065214e-01 4.40924930e-01 5.90750701e-02] [4.40924930e-01 7.55934786e-01 9.40924930e-01] [5.90750701e-02 2.55934786e-01 5.90750701e-02] [5.59075070e-01 7.44065214e-01 4.40924930e-01] [1.90924930e-01 1.90924930e-01 9.94065214e-01] [8.09075070e-01 3.09075070e-01 4.94065214e-01] [6.90924930e-01 8.09075070e-01 5.05934786e-01] [1.90924930e-01 5.93478640e-03 8.09075070e-01] [8.09075070e-01 4.94065214e-01 3.09075070e-01] [6.90924930e-01 9.94065214e-01 6.90924930e-01] [5.93478640e-03 1.90924930e-01 8.09075070e-01] [5.05934786e-01 8.09075070e-01 6.90924930e-01] [9.94065214e-01 3.09075070e-01 3.09075070e-01] [6.90924930e-01 6.90924930e-01 9.94065214e-01] [1.90924930e-01 8.09075070e-01 5.93478640e-03] [5.05934786e-01 6.90924930e-01 8.09075070e-01] [5.93478640e-03 8.09075070e-01 1.90924930e-01] [1.90924930e-01 9.94065214e-01 1.90924930e-01] [6.90924930e-01 5.05934786e-01 8.09075070e-01] [5.90750701e-02 5.90750701e-02 2.55934786e-01] [5.59075070e-01 4.40924930e-01 7.44065214e-01] [5.90750701e-02 2.44065214e-01 4.40924930e-01] [5.59075070e-01 2.55934786e-01 5.59075070e-01] [2.44065214e-01 5.90750701e-02 4.40924930e-01] [7.44065214e-01 4.40924930e-01 5.59075070e-01] [9.40924930e-01 4.40924930e-01 7.55934786e-01] [4.40924930e-01 5.59075070e-01 7.44065214e-01] [7.55934786e-01 4.40924930e-01 9.40924930e-01] [2.55934786e-01 5.59075070e-01 5.59075070e-01] [9.40924930e-01 2.55934786e-01 9.40924930e-01] [4.40924930e-01 7.44065214e-01 5.59075070e-01] [3.09075070e-01 8.09075070e-01 4.94065214e-01] [8.09075070e-01 1.90924930e-01 5.93478640e-03] [8.09075070e-01 5.93478640e-03 1.90924930e-01] [3.09075070e-01 9.94065214e-01 3.09075070e-01] [9.94065214e-01 1.90924930e-01 1.90924930e-01] [4.94065214e-01 8.09075070e-01 3.09075070e-01] [8.09075070e-01 6.90924930e-01 5.05934786e-01] [9.94065214e-01 6.90924930e-01 6.90924930e-01] [8.09075070e-01 5.05934786e-01 6.90924930e-01] [4.40924930e-01 5.90750701e-02 2.44065214e-01] [4.40924930e-01 2.44065214e-01 5.90750701e-02] [2.55934786e-01 5.90750701e-02 5.90750701e-02] [9.40924930e-01 9.40924930e-01 2.55934786e-01] [7.55934786e-01 9.40924930e-01 4.40924930e-01] [9.40924930e-01 7.55934786e-01 4.40924930e-01] [3.09075070e-01 3.09075070e-01 9.94065214e-01] [3.09075070e-01 4.94065214e-01 8.09075070e-01] [4.94065214e-01 3.09075070e-01 8.09075070e-01]] cellpar = Cell([[14.617161128445089, -1.42434279857716e-32, -3.305137558316396e-33], [-6.5755145848548e-33, 14.617161128445089, 1.8135757224498926e-18], [3.4388032940222604e-32, 1.8135757224498476e-18, 14.617161128445089]]) forces = [[-1.57649119e-31 7.60093965e-31 9.43061343e-50] [ 3.67847943e-31 -1.80170421e-31 3.90369246e-31] [ 1.20113614e-31 1.32124976e-30 -6.60624878e-31] [ 2.40227228e-31 -3.67847943e-31 -2.55241430e-31] [-3.00284035e-31 -1.38130656e-30 7.43202988e-31] [ 1.05099412e-31 1.50142018e-31 4.20397650e-31] [-7.73231391e-31 -9.68416014e-31 3.02160811e-31] [ 7.20681685e-31 -1.24570955e-31 -6.00568071e-32] [-3.71281698e-09 -3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 -3.71281698e-09 3.71281698e-09] [-3.71281698e-09 3.71281698e-09 3.71281698e-09] [-3.71281698e-09 -3.71281698e-09 3.71281698e-09] [ 3.71281698e-09 3.71281698e-09 3.71281698e-09] [-3.71281698e-09 3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 -3.71281698e-09 -3.71281698e-09] [-3.71281698e-09 -3.71281698e-09 3.71281698e-09] [-3.71281698e-09 3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 -3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 -3.71281698e-09 3.71281698e-09] [-3.71281698e-09 3.71281698e-09 3.71281698e-09] [-3.71281698e-09 -3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 -3.71281698e-09 3.71281698e-09] [-3.71281698e-09 -3.71281698e-09 3.71281698e-09] [ 3.71281698e-09 3.71281698e-09 3.71281698e-09] [-3.71281698e-09 3.71281698e-09 -3.71281698e-09] [-3.71281698e-09 -3.71281698e-09 3.71281698e-09] [-3.71281698e-09 3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 -3.71281698e-09 3.71281698e-09] [-3.71281698e-09 -3.71281698e-09 -3.71281698e-09] [-3.71281698e-09 3.71281698e-09 3.71281698e-09] [ 3.71281698e-09 3.71281698e-09 3.71281698e-09] [ 3.71281698e-09 -3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 -3.71281698e-09 -3.71281698e-09] [-3.71281698e-09 3.71281698e-09 3.71281698e-09] [-3.71281698e-09 -3.71281698e-09 -3.71281698e-09] [ 3.71281698e-09 3.71281698e-09 3.71281698e-09] [-1.42069965e-10 -1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 -1.42069965e-10 -9.67353361e-10] [-1.42069965e-10 1.42069965e-10 -9.67353361e-10] [ 9.67353361e-10 -1.42069965e-10 -1.42069965e-10] [ 9.67353361e-10 1.42069965e-10 1.42069965e-10] [-9.67353361e-10 1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 -1.42069965e-10 1.42069965e-10] [-1.42069965e-10 9.67353361e-10 -1.42069965e-10] [ 1.42069965e-10 9.67353361e-10 1.42069965e-10] [-1.42069965e-10 -9.67353361e-10 1.42069965e-10] [ 1.42069965e-10 -9.67353361e-10 -1.42069965e-10] [-1.42069965e-10 -1.42069965e-10 -9.67353361e-10] [ 1.42069965e-10 1.42069965e-10 -9.67353361e-10] [-1.42069965e-10 1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 -1.42069965e-10 9.67353361e-10] [-1.42069965e-10 9.67353361e-10 1.42069965e-10] [ 1.42069965e-10 9.67353361e-10 -1.42069965e-10] [ 1.42069965e-10 -9.67353361e-10 1.42069965e-10] [-1.42069965e-10 -9.67353361e-10 -1.42069965e-10] [ 9.67353361e-10 -1.42069965e-10 1.42069965e-10] [ 9.67353361e-10 1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 -1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 1.42069965e-10 1.42069965e-10] [-1.42069965e-10 -1.42069965e-10 -9.67353361e-10] [-1.42069965e-10 1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 -1.42069965e-10 9.67353361e-10] [-9.67353361e-10 -1.42069965e-10 -1.42069965e-10] [ 9.67353361e-10 -1.42069965e-10 1.42069965e-10] [ 9.67353361e-10 1.42069965e-10 -1.42069965e-10] [-1.42069965e-10 -9.67353361e-10 -1.42069965e-10] [ 1.42069965e-10 9.67353361e-10 -1.42069965e-10] [-1.42069965e-10 9.67353361e-10 1.42069965e-10] [ 1.42069965e-10 1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 -1.42069965e-10 -9.67353361e-10] [-1.42069965e-10 1.42069965e-10 -9.67353361e-10] [ 1.42069965e-10 -9.67353361e-10 -1.42069965e-10] [-1.42069965e-10 -9.67353361e-10 1.42069965e-10] [ 1.42069965e-10 9.67353361e-10 1.42069965e-10] [-9.67353361e-10 1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 -1.42069965e-10 1.42069965e-10] [ 9.67353361e-10 1.42069965e-10 1.42069965e-10] [-1.42069965e-10 -1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 -1.42069965e-10 -9.67353361e-10] [ 9.67353361e-10 -1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 -1.42069965e-10 1.42069965e-10] [-1.42069965e-10 9.67353361e-10 -1.42069965e-10] [ 1.42069965e-10 9.67353361e-10 1.42069965e-10] [ 1.42069965e-10 -9.67353361e-10 -1.42069965e-10] [-1.42069965e-10 -1.42069965e-10 -9.67353361e-10] [ 1.42069965e-10 1.42069965e-10 -9.67353361e-10] [-1.42069965e-10 1.42069965e-10 9.67353361e-10] [-1.42069965e-10 9.67353361e-10 1.42069965e-10] [ 1.42069965e-10 -9.67353361e-10 1.42069965e-10] [-1.42069965e-10 -9.67353361e-10 -1.42069965e-10] [ 9.67353361e-10 -1.42069965e-10 1.42069965e-10] [ 9.67353361e-10 1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 1.42069965e-10 1.42069965e-10] [-1.42069965e-10 -1.42069965e-10 -9.67353361e-10] [-1.42069965e-10 1.42069965e-10 9.67353361e-10] [ 9.67353361e-10 -1.42069965e-10 1.42069965e-10] [ 9.67353361e-10 1.42069965e-10 -1.42069965e-10] [-1.42069965e-10 -9.67353361e-10 -1.42069965e-10] [-1.42069965e-10 9.67353361e-10 1.42069965e-10] [ 1.42069965e-10 1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 -1.42069965e-10 -9.67353361e-10] [ 1.42069965e-10 -9.67353361e-10 -1.42069965e-10] [ 1.42069965e-10 9.67353361e-10 1.42069965e-10] [-9.67353361e-10 1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 -1.42069965e-10 1.42069965e-10] [-1.42069965e-10 -1.42069965e-10 9.67353361e-10] [-1.42069965e-10 1.42069965e-10 -9.67353361e-10] [ 9.67353361e-10 -1.42069965e-10 -1.42069965e-10] [ 9.67353361e-10 1.42069965e-10 1.42069965e-10] [-1.42069965e-10 9.67353361e-10 -1.42069965e-10] [-1.42069965e-10 -9.67353361e-10 1.42069965e-10] [ 1.42069965e-10 1.42069965e-10 -9.67353361e-10] [ 1.42069965e-10 -1.42069965e-10 9.67353361e-10] [ 1.42069965e-10 9.67353361e-10 -1.42069965e-10] [ 1.42069965e-10 -9.67353361e-10 1.42069965e-10] [-9.67353361e-10 -1.42069965e-10 -1.42069965e-10] [-9.67353361e-10 1.42069965e-10 1.42069965e-10] [ 1.42069965e-10 -1.42069965e-10 9.67353361e-10] [-9.67353361e-10 -1.42069965e-10 -1.42069965e-10] [ 1.42069965e-10 9.67353361e-10 -1.42069965e-10] [-1.42069965e-10 1.42069965e-10 -9.67353361e-10] [-1.42069965e-10 -9.67353361e-10 1.42069965e-10] [ 9.67353361e-10 1.42069965e-10 1.42069965e-10] [-1.42069965e-10 -1.42069965e-10 9.67353361e-10] [ 9.67353361e-10 -1.42069965e-10 -1.42069965e-10] [-1.42069965e-10 9.67353361e-10 -1.42069965e-10] [ 1.42069965e-10 1.42069965e-10 -9.67353361e-10] [ 1.42069965e-10 -9.67353361e-10 1.42069965e-10] [-9.67353361e-10 1.42069965e-10 1.42069965e-10]] stress = [-3.79163102e-11 -3.79163102e-11 -3.79163102e-11 1.08111599e-26 3.07675644e-34 -2.52757013e-50] energy per atom = -1.9289692306976978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0