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 16:03:15 -683.069511 1.143052 BFGS: 1 16:03:16 -683.790366 1.178335 BFGS: 2 16:03:17 -685.936291 1.211948 BFGS: 3 16:03:18 -687.877656 1.117211 BFGS: 4 16:03:19 -689.435980 0.891004 BFGS: 5 16:03:21 -690.452272 0.550264 BFGS: 6 16:03:22 -690.864710 0.480949 BFGS: 7 16:03:23 -690.975772 0.443957 BFGS: 8 16:03:24 -691.444658 0.326085 BFGS: 9 16:03:25 -691.524525 0.304865 BFGS: 10 16:03:27 -691.757030 0.234076 BFGS: 11 16:03:31 -691.822532 0.220875 BFGS: 12 16:03:35 -691.843487 0.227569 BFGS: 13 16:03:37 -691.847083 0.231122 BFGS: 14 16:03:40 -691.856515 0.235643 BFGS: 15 16:03:44 -691.878052 0.236854 BFGS: 16 16:03:46 -691.901171 0.232298 BFGS: 17 16:03:48 -691.926055 0.225001 BFGS: 18 16:03:49 -691.952155 0.216090 BFGS: 19 16:03:51 -691.978867 0.206078 BFGS: 20 16:03:53 -692.005651 0.195252 BFGS: 21 16:03:57 -692.032033 0.183799 BFGS: 22 16:04:00 -692.057610 0.171854 BFGS: 23 16:04:02 -692.082046 0.159515 BFGS: 24 16:04:04 -692.105077 0.146857 BFGS: 25 16:04:10 -692.126494 0.133935 BFGS: 26 16:04:16 -692.146142 0.120790 BFGS: 27 16:04:20 -692.163898 0.107450 BFGS: 28 16:04:27 -692.179673 0.093939 BFGS: 29 16:04:33 -692.193393 0.080269 BFGS: 30 16:04:39 -692.205001 0.066454 BFGS: 31 16:04:45 -692.214451 0.052498 BFGS: 32 16:04:52 -692.221699 0.038406 BFGS: 33 16:04:56 -692.226710 0.024178 BFGS: 34 16:05:00 -692.229445 0.009807 BFGS: 35 16:05:01 -692.229983 0.000294 BFGS: 36 16:05:02 -692.229984 0.000209 BFGS: 37 16:05:03 -692.229984 0.000013 BFGS: 38 16:05:05 -692.229984 0.000001 BFGS: 39 16:05:09 -692.229984 0.000000 BFGS: 40 16:05:12 -692.229984 0.000000 Minimization converged after 40 steps. Maximum force component: 3.7128153455607175e-09 eV/Angstrom Maximum stress component: 3.7916210490508106e-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 3.46381795e-33] [5.97593704e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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, 7.528256971404586e-32, 6.824942017834993e-33], [-1.591532111063288e-32, 14.617161128445089, -6.620479558195072e-18], [5.268089617862051e-33, -6.620479558195058e-18, 14.617161128445089]]) forces = [[-3.60340842e-31 -1.53144858e-30 -6.60624878e-31] [ 6.00568071e-32 1.68159060e-30 1.11105093e-30] [-4.80454457e-31 -2.40227228e-31 -9.00852106e-31] [ 5.40511264e-31 -2.70255632e-31 1.38130656e-30] [-7.80738492e-31 2.34221548e-30 -5.63032566e-31] [-7.84492042e-31 -1.02096572e-30 -1.80170421e-31] [-5.17989961e-31 -9.60908913e-31 -9.92814092e-31] [-5.40511264e-31 -1.51268083e-30 -1.80170421e-31] [-3.71281535e-09 -3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 -3.71281535e-09 3.71281535e-09] [-3.71281535e-09 3.71281535e-09 3.71281535e-09] [-3.71281535e-09 -3.71281535e-09 3.71281535e-09] [ 3.71281535e-09 3.71281535e-09 3.71281535e-09] [-3.71281535e-09 3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 -3.71281535e-09 -3.71281535e-09] [-3.71281535e-09 -3.71281535e-09 3.71281535e-09] [-3.71281535e-09 3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 -3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 -3.71281535e-09 3.71281535e-09] [-3.71281535e-09 3.71281535e-09 3.71281535e-09] [-3.71281535e-09 -3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 -3.71281535e-09 3.71281535e-09] [-3.71281535e-09 -3.71281535e-09 3.71281535e-09] [ 3.71281535e-09 3.71281535e-09 3.71281535e-09] [-3.71281535e-09 3.71281535e-09 -3.71281535e-09] [-3.71281535e-09 -3.71281535e-09 3.71281535e-09] [-3.71281535e-09 3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 -3.71281535e-09 3.71281535e-09] [-3.71281535e-09 -3.71281535e-09 -3.71281535e-09] [-3.71281535e-09 3.71281535e-09 3.71281535e-09] [ 3.71281535e-09 3.71281535e-09 3.71281535e-09] [ 3.71281535e-09 -3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 -3.71281535e-09 -3.71281535e-09] [-3.71281535e-09 3.71281535e-09 3.71281535e-09] [-3.71281535e-09 -3.71281535e-09 -3.71281535e-09] [ 3.71281535e-09 3.71281535e-09 3.71281535e-09] [-1.42068898e-10 -1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 -1.42068898e-10 -9.67346466e-10] [-1.42068898e-10 1.42068898e-10 -9.67346466e-10] [ 9.67346466e-10 -1.42068898e-10 -1.42068898e-10] [ 9.67346466e-10 1.42068898e-10 1.42068898e-10] [-9.67346466e-10 1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 -1.42068898e-10 1.42068898e-10] [-1.42068898e-10 9.67346466e-10 -1.42068898e-10] [ 1.42068898e-10 9.67346466e-10 1.42068898e-10] [-1.42068898e-10 -9.67346466e-10 1.42068898e-10] [ 1.42068898e-10 -9.67346466e-10 -1.42068898e-10] [-1.42068898e-10 -1.42068898e-10 -9.67346466e-10] [ 1.42068898e-10 1.42068898e-10 -9.67346466e-10] [-1.42068898e-10 1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 -1.42068898e-10 9.67346466e-10] [-1.42068898e-10 9.67346466e-10 1.42068898e-10] [ 1.42068898e-10 9.67346466e-10 -1.42068898e-10] [ 1.42068898e-10 -9.67346466e-10 1.42068898e-10] [-1.42068898e-10 -9.67346466e-10 -1.42068898e-10] [ 9.67346466e-10 -1.42068898e-10 1.42068898e-10] [ 9.67346466e-10 1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 -1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 1.42068898e-10 1.42068898e-10] [-1.42068898e-10 -1.42068898e-10 -9.67346466e-10] [-1.42068898e-10 1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 -1.42068898e-10 9.67346466e-10] [-9.67346466e-10 -1.42068898e-10 -1.42068898e-10] [ 9.67346466e-10 -1.42068898e-10 1.42068898e-10] [ 9.67346466e-10 1.42068898e-10 -1.42068898e-10] [-1.42068898e-10 -9.67346466e-10 -1.42068898e-10] [ 1.42068898e-10 9.67346466e-10 -1.42068898e-10] [-1.42068898e-10 9.67346466e-10 1.42068898e-10] [ 1.42068898e-10 1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 -1.42068898e-10 -9.67346466e-10] [-1.42068898e-10 1.42068898e-10 -9.67346466e-10] [ 1.42068898e-10 -9.67346466e-10 -1.42068898e-10] [-1.42068898e-10 -9.67346466e-10 1.42068898e-10] [ 1.42068898e-10 9.67346466e-10 1.42068898e-10] [-9.67346466e-10 1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 -1.42068898e-10 1.42068898e-10] [ 9.67346466e-10 1.42068898e-10 1.42068898e-10] [-1.42068898e-10 -1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 -1.42068898e-10 -9.67346466e-10] [ 9.67346466e-10 -1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 -1.42068898e-10 1.42068898e-10] [-1.42068898e-10 9.67346466e-10 -1.42068898e-10] [ 1.42068898e-10 9.67346466e-10 1.42068898e-10] [ 1.42068898e-10 -9.67346466e-10 -1.42068898e-10] [-1.42068898e-10 -1.42068898e-10 -9.67346466e-10] [ 1.42068898e-10 1.42068898e-10 -9.67346466e-10] [-1.42068898e-10 1.42068898e-10 9.67346466e-10] [-1.42068898e-10 9.67346466e-10 1.42068898e-10] [ 1.42068898e-10 -9.67346466e-10 1.42068898e-10] [-1.42068898e-10 -9.67346466e-10 -1.42068898e-10] [ 9.67346466e-10 -1.42068898e-10 1.42068898e-10] [ 9.67346466e-10 1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 1.42068898e-10 1.42068898e-10] [-1.42068898e-10 -1.42068898e-10 -9.67346466e-10] [-1.42068898e-10 1.42068898e-10 9.67346466e-10] [ 9.67346466e-10 -1.42068898e-10 1.42068898e-10] [ 9.67346466e-10 1.42068898e-10 -1.42068898e-10] [-1.42068898e-10 -9.67346466e-10 -1.42068898e-10] [-1.42068898e-10 9.67346466e-10 1.42068898e-10] [ 1.42068898e-10 1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 -1.42068898e-10 -9.67346466e-10] [ 1.42068898e-10 -9.67346466e-10 -1.42068898e-10] [ 1.42068898e-10 9.67346466e-10 1.42068898e-10] [-9.67346466e-10 1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 -1.42068898e-10 1.42068898e-10] [-1.42068898e-10 -1.42068898e-10 9.67346466e-10] [-1.42068898e-10 1.42068898e-10 -9.67346466e-10] [ 9.67346466e-10 -1.42068898e-10 -1.42068898e-10] [ 9.67346466e-10 1.42068898e-10 1.42068898e-10] [-1.42068898e-10 9.67346466e-10 -1.42068898e-10] [-1.42068898e-10 -9.67346466e-10 1.42068898e-10] [ 1.42068898e-10 1.42068898e-10 -9.67346466e-10] [ 1.42068898e-10 -1.42068898e-10 9.67346466e-10] [ 1.42068898e-10 9.67346466e-10 -1.42068898e-10] [ 1.42068898e-10 -9.67346466e-10 1.42068898e-10] [-9.67346466e-10 -1.42068898e-10 -1.42068898e-10] [-9.67346466e-10 1.42068898e-10 1.42068898e-10] [ 1.42068898e-10 -1.42068898e-10 9.67346466e-10] [-9.67346466e-10 -1.42068898e-10 -1.42068898e-10] [ 1.42068898e-10 9.67346466e-10 -1.42068898e-10] [-1.42068898e-10 1.42068898e-10 -9.67346466e-10] [-1.42068898e-10 -9.67346466e-10 1.42068898e-10] [ 9.67346466e-10 1.42068898e-10 1.42068898e-10] [-1.42068898e-10 -1.42068898e-10 9.67346466e-10] [ 9.67346466e-10 -1.42068898e-10 -1.42068898e-10] [-1.42068898e-10 9.67346466e-10 -1.42068898e-10] [ 1.42068898e-10 1.42068898e-10 -9.67346466e-10] [ 1.42068898e-10 -9.67346466e-10 1.42068898e-10] [-9.67346466e-10 1.42068898e-10 1.42068898e-10]] stress = [-3.79162105e-11 -3.79162105e-11 -3.79162105e-11 5.79881362e-27 -7.69189111e-35 1.10631347e-50] energy per atom = -1.9289692306976984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0