element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:36:17 -420.136008 0.985052 BFGS: 1 15:36:17 -420.384554 0.619417 BFGS: 2 15:36:17 -420.525293 0.235587 BFGS: 3 15:36:18 -420.540043 0.234254 BFGS: 4 15:36:18 -420.562472 0.216246 BFGS: 5 15:36:18 -420.569371 0.206819 BFGS: 6 15:36:18 -420.580433 0.192949 BFGS: 7 15:36:18 -420.586531 0.189678 BFGS: 8 15:36:18 -420.592678 0.190015 BFGS: 9 15:36:19 -420.598698 0.189951 BFGS: 10 15:36:19 -420.606844 0.184952 BFGS: 11 15:36:19 -420.616414 0.171078 BFGS: 12 15:36:19 -420.626411 0.148793 BFGS: 13 15:36:19 -420.635928 0.122309 BFGS: 14 15:36:19 -420.644416 0.096005 BFGS: 15 15:36:20 -420.650256 0.080746 BFGS: 16 15:36:20 -420.654485 0.076502 BFGS: 17 15:36:20 -420.657308 0.071067 BFGS: 18 15:36:20 -420.659705 0.067861 BFGS: 19 15:36:20 -420.661629 0.062217 BFGS: 20 15:36:21 -420.662973 0.055224 BFGS: 21 15:36:21 -420.663889 0.049180 BFGS: 22 15:36:21 -420.664774 0.043983 BFGS: 23 15:36:21 -420.665889 0.039210 BFGS: 24 15:36:21 -420.667202 0.035774 BFGS: 25 15:36:21 -420.668444 0.034613 BFGS: 26 15:36:22 -420.669428 0.034978 BFGS: 27 15:36:22 -420.670213 0.035165 BFGS: 28 15:36:22 -420.670898 0.034076 BFGS: 29 15:36:22 -420.671484 0.033540 BFGS: 30 15:36:22 -420.671978 0.032846 BFGS: 31 15:36:23 -420.672455 0.032528 BFGS: 32 15:36:23 -420.672951 0.033282 BFGS: 33 15:36:23 -420.673390 0.035178 BFGS: 34 15:36:23 -420.673706 0.037217 BFGS: 35 15:36:23 -420.673963 0.038605 BFGS: 36 15:36:23 -420.674307 0.039414 BFGS: 37 15:36:24 -420.674907 0.039380 BFGS: 38 15:36:24 -420.675902 0.037708 BFGS: 39 15:36:24 -420.677207 0.047260 BFGS: 40 15:36:24 -420.678405 0.046840 BFGS: 41 15:36:24 -420.679235 0.034362 BFGS: 42 15:36:24 -420.679909 0.028561 BFGS: 43 15:36:25 -420.680809 0.037901 BFGS: 44 15:36:25 -420.682225 0.042899 BFGS: 45 15:36:25 -420.683910 0.043893 BFGS: 46 15:36:25 -420.685486 0.044088 BFGS: 47 15:36:25 -420.686846 0.033996 BFGS: 48 15:36:26 -420.687694 0.020654 BFGS: 49 15:36:26 -420.687968 0.017134 BFGS: 50 15:36:26 -420.688299 0.015327 BFGS: 51 15:36:26 -420.688570 0.019212 BFGS: 52 15:36:26 -420.689001 0.019934 BFGS: 53 15:36:26 -420.689430 0.021607 BFGS: 54 15:36:27 -420.689793 0.019509 BFGS: 55 15:36:27 -420.690022 0.012547 BFGS: 56 15:36:27 -420.690169 0.011940 BFGS: 57 15:36:27 -420.690252 0.008738 BFGS: 58 15:36:27 -420.690283 0.005068 BFGS: 59 15:36:27 -420.690289 0.005024 BFGS: 60 15:36:28 -420.690291 0.005017 BFGS: 61 15:36:28 -420.690293 0.005012 BFGS: 62 15:36:28 -420.690296 0.004990 BFGS: 63 15:36:28 -420.690304 0.004912 BFGS: 64 15:36:28 -420.690322 0.005538 BFGS: 65 15:36:28 -420.690361 0.008397 BFGS: 66 15:36:29 -420.690425 0.010138 BFGS: 67 15:36:29 -420.690492 0.008072 BFGS: 68 15:36:29 -420.690525 0.003359 BFGS: 69 15:36:29 -420.690530 0.000693 BFGS: 70 15:36:29 -420.690531 0.000300 BFGS: 71 15:36:29 -420.690531 0.000139 BFGS: 72 15:36:30 -420.690531 0.000031 BFGS: 73 15:36:30 -420.690531 0.000014 BFGS: 74 15:36:30 -420.690531 0.000006 BFGS: 75 15:36:30 -420.690531 0.000002 BFGS: 76 15:36:30 -420.690531 0.000000 BFGS: 77 15:36:30 -420.690531 0.000000 BFGS: 78 15:36:31 -420.690531 0.000000 BFGS: 79 15:36:31 -420.690531 0.000000 BFGS: 80 15:36:31 -420.690531 0.000000 BFGS: 81 15:36:31 -420.690531 0.000000 Minimization converged after 81 steps. Maximum force component: 5.549474073850147e-09 eV/Angstrom Maximum stress component: 2.16772600335571e-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'] basis = [[3.17385771e-36 1.45538954e-01 2.50000000e-01] [3.56608560e-36 8.54461046e-01 7.50000000e-01] [5.00000000e-01 6.45538954e-01 2.50000000e-01] [5.00000000e-01 3.54461046e-01 7.50000000e-01] [3.95440904e-01 1.38122874e-16 0.00000000e+00] [6.04559096e-01 1.38122874e-16 5.00000000e-01] [8.95440904e-01 5.00000000e-01 4.28123810e-37] [1.04559096e-01 5.00000000e-01 5.00000000e-01] [6.04559096e-01 1.38122874e-16 0.00000000e+00] [3.95440904e-01 1.38122874e-16 5.00000000e-01] [1.04559096e-01 5.00000000e-01 2.21874559e-37] [8.95440904e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.52262858e-01 5.60242982e-01] [0.00000000e+00 2.47737142e-01 6.02429816e-02] [3.54824816e-37 7.52262858e-01 9.39757018e-01] [7.87053340e-37 2.47737142e-01 4.39757018e-01] [5.00000000e-01 2.52262858e-01 5.60242982e-01] [5.00000000e-01 7.47737142e-01 6.02429816e-02] [5.00000000e-01 2.52262858e-01 9.39757018e-01] [5.00000000e-01 7.47737142e-01 4.39757018e-01] [0.00000000e+00 5.79918086e-01 6.29990539e-01] [5.10240724e-37 4.20081914e-01 1.29990539e-01] [0.00000000e+00 5.79918086e-01 8.70009461e-01] [1.00114787e-36 4.20081914e-01 3.70009461e-01] [5.00000000e-01 7.99180861e-02 6.29990539e-01] [5.00000000e-01 9.20081914e-01 1.29990539e-01] [5.00000000e-01 7.99180861e-02 8.70009461e-01] [5.00000000e-01 9.20081914e-01 3.70009461e-01] [1.15467927e-01 4.36677377e-02 2.50000000e-01] [8.84532073e-01 9.56332262e-01 7.50000000e-01] [8.84532073e-01 4.36677377e-02 2.50000000e-01] [1.15467927e-01 9.56332262e-01 7.50000000e-01] [6.15467927e-01 5.43667738e-01 2.50000000e-01] [3.84532073e-01 4.56332262e-01 7.50000000e-01] [3.84532073e-01 5.43667738e-01 2.50000000e-01] [6.15467927e-01 4.56332262e-01 7.50000000e-01] [4.29084156e-01 3.71274869e-01 2.50000000e-01] [5.70915844e-01 6.28725131e-01 7.50000000e-01] [5.70915844e-01 3.71274869e-01 2.50000000e-01] [4.29084156e-01 6.28725131e-01 7.50000000e-01] [9.29084156e-01 8.71274869e-01 2.50000000e-01] [7.09158442e-02 1.28725131e-01 7.50000000e-01] [7.09158442e-02 8.71274869e-01 2.50000000e-01] [9.29084156e-01 1.28725131e-01 7.50000000e-01] [6.19534052e-01 2.87791888e-01 4.40633532e-01] [3.80465948e-01 7.12208112e-01 9.40633532e-01] [3.80465948e-01 2.87791888e-01 5.93664683e-02] [6.19534052e-01 7.12208112e-01 5.59366468e-01] [1.19534052e-01 7.87791888e-01 4.40633532e-01] [8.80465948e-01 2.12208112e-01 9.40633532e-01] [8.80465948e-01 7.87791888e-01 5.93664683e-02] [1.19534052e-01 2.12208112e-01 5.59366468e-01] [3.80465948e-01 7.12208112e-01 5.59366468e-01] [6.19534052e-01 2.87791888e-01 5.93664683e-02] [6.19534052e-01 7.12208112e-01 9.40633532e-01] [3.80465948e-01 2.87791888e-01 4.40633532e-01] [8.80465948e-01 2.12208112e-01 5.59366468e-01] [1.19534052e-01 7.87791888e-01 5.93664683e-02] [1.19534052e-01 2.12208112e-01 9.40633532e-01] [8.80465948e-01 7.87791888e-01 4.40633532e-01] [6.76594323e-01 1.25628985e-01 3.70292773e-01] [3.23405677e-01 8.74371015e-01 8.70292773e-01] [3.23405677e-01 1.25628985e-01 1.29707227e-01] [6.76594323e-01 8.74371015e-01 6.29707227e-01] [1.76594323e-01 6.25628985e-01 3.70292773e-01] [8.23405677e-01 3.74371015e-01 8.70292773e-01] [8.23405677e-01 6.25628985e-01 1.29707227e-01] [1.76594323e-01 3.74371015e-01 6.29707227e-01] [3.23405677e-01 8.74371015e-01 6.29707227e-01] [6.76594323e-01 1.25628985e-01 1.29707227e-01] [6.76594323e-01 8.74371015e-01 8.70292773e-01] [3.23405677e-01 1.25628985e-01 3.70292773e-01] [8.23405677e-01 3.74371015e-01 6.29707227e-01] [1.76594323e-01 6.25628985e-01 1.29707227e-01] [1.76594323e-01 3.74371015e-01 8.70292773e-01] [8.23405677e-01 6.25628985e-01 3.70292773e-01] [8.08729606e-01 8.02662837e-02 4.41019600e-01] [1.91270394e-01 9.19733716e-01 9.41019600e-01] [1.91270394e-01 8.02662837e-02 5.89803998e-02] [8.08729606e-01 9.19733716e-01 5.58980400e-01] [3.08729606e-01 5.80266284e-01 4.41019600e-01] [6.91270394e-01 4.19733716e-01 9.41019600e-01] [6.91270394e-01 5.80266284e-01 5.89803998e-02] [3.08729606e-01 4.19733716e-01 5.58980400e-01] [1.91270394e-01 9.19733716e-01 5.58980400e-01] [8.08729606e-01 8.02662837e-02 5.89803998e-02] [8.08729606e-01 9.19733716e-01 9.41019600e-01] [1.91270394e-01 8.02662837e-02 4.41019600e-01] [6.91270394e-01 4.19733716e-01 5.58980400e-01] [3.08729606e-01 5.80266284e-01 5.89803998e-02] [3.08729606e-01 4.19733716e-01 9.41019600e-01] [6.91270394e-01 5.80266284e-01 4.41019600e-01]] cellpar = Cell([[16.610085874527673, 1.1862488117699826e-37, 0.0], [-8.972959952516807e-37, 12.865246636465885, 0.0], [0.0, 0.0, 10.034918056237457]]) forces = [[ 2.79118078e-46 -4.00193797e-09 6.18449574e-32] [-2.79118078e-46 4.00193797e-09 -1.23689915e-31] [-1.24960398e-32 -4.00193797e-09 0.00000000e+00] [-2.79118078e-46 4.00193797e-09 -1.23689915e-31] [ 1.81935557e-09 -9.51458448e-31 -4.94759659e-31] [-1.81935557e-09 -1.11994588e-30 6.18449574e-32] [ 1.81935557e-09 -6.34305632e-31 -3.71069744e-31] [-1.81935557e-09 -1.26861126e-30 0.00000000e+00] [-1.81935557e-09 -3.17152816e-31 0.00000000e+00] [ 1.81935557e-09 -1.58576408e-31 4.32914701e-31] [-1.81935557e-09 -6.34305632e-31 -2.47379829e-31] [ 1.81935557e-09 1.29933608e-47 -4.94759659e-31] [ 1.32189538e-46 -1.89530658e-09 -2.20807530e-09] [-1.32189538e-46 1.89530658e-09 -2.20807530e-09] [ 8.18940461e-31 -1.89530658e-09 2.20807530e-09] [-1.32189538e-46 1.89530658e-09 2.20807530e-09] [ 1.32189538e-46 -1.89530658e-09 -2.20807530e-09] [-1.32189538e-46 1.89530658e-09 -2.20807530e-09] [ 8.18940461e-31 -1.89530658e-09 2.20807530e-09] [-1.32189538e-46 1.89530658e-09 2.20807530e-09] [ 2.94962593e-47 -4.22911339e-10 -2.47284128e-09] [-2.94962593e-47 4.22911339e-10 -2.47284128e-09] [ 2.94962593e-47 -4.22911339e-10 2.47284128e-09] [-2.94962593e-47 4.22911339e-10 2.47284128e-09] [ 2.94962593e-47 -4.22911339e-10 -2.47284128e-09] [-2.94962593e-47 4.22911339e-10 -2.47284128e-09] [ 2.94962593e-47 -4.22911339e-10 2.47284128e-09] [-2.94962593e-47 4.22911339e-10 2.47284128e-09] [-4.87142349e-09 -2.16281736e-09 -4.94759659e-31] [ 4.87142349e-09 2.16281736e-09 4.94759659e-31] [ 4.87142349e-09 -2.16281736e-09 -4.94759659e-31] [-4.87142349e-09 2.16281736e-09 -4.94759659e-31] [-4.87142349e-09 -2.16281736e-09 -4.94759659e-31] [ 4.87142349e-09 2.16281736e-09 2.47379829e-31] [ 4.87142349e-09 -2.16281736e-09 4.94759659e-31] [-4.87142349e-09 2.16281736e-09 -7.42139488e-31] [-5.54947407e-09 1.53103818e-09 0.00000000e+00] [ 5.54947407e-09 -1.53103818e-09 -4.32914701e-31] [ 5.54947407e-09 1.53103818e-09 0.00000000e+00] [-5.54947407e-09 -1.53103818e-09 -3.40147265e-31] [-5.54947407e-09 1.53103818e-09 0.00000000e+00] [ 5.54947407e-09 -1.53103818e-09 1.23689915e-31] [ 5.54947407e-09 1.53103818e-09 0.00000000e+00] [-5.54947407e-09 -1.53103818e-09 -3.71069744e-31] [-1.31626819e-09 3.26090035e-09 1.83558564e-09] [ 1.31626819e-09 -3.26090035e-09 1.83558564e-09] [ 1.31626819e-09 3.26090035e-09 -1.83558564e-09] [-1.31626819e-09 -3.26090035e-09 -1.83558564e-09] [-1.31626819e-09 3.26090035e-09 1.83558564e-09] [ 1.31626819e-09 -3.26090035e-09 1.83558564e-09] [ 1.31626819e-09 3.26090035e-09 -1.83558564e-09] [-1.31626819e-09 -3.26090035e-09 -1.83558564e-09] [ 1.31626819e-09 -3.26090035e-09 -1.83558564e-09] [-1.31626819e-09 3.26090035e-09 -1.83558564e-09] [-1.31626819e-09 -3.26090035e-09 1.83558564e-09] [ 1.31626819e-09 3.26090035e-09 1.83558564e-09] [ 1.31626819e-09 -3.26090035e-09 -1.83558564e-09] [-1.31626819e-09 3.26090035e-09 -1.83558564e-09] [-1.31626819e-09 -3.26090035e-09 1.83558564e-09] [ 1.31626819e-09 3.26090035e-09 1.83558564e-09] [ 1.33834553e-09 -2.04641748e-09 -2.70609292e-09] [-1.33834553e-09 2.04641748e-09 -2.70609292e-09] [-1.33834553e-09 -2.04641748e-09 2.70609292e-09] [ 1.33834553e-09 2.04641748e-09 2.70609292e-09] [ 1.33834553e-09 -2.04641748e-09 -2.70609292e-09] [-1.33834553e-09 2.04641748e-09 -2.70609292e-09] [-1.33834553e-09 -2.04641748e-09 2.70609292e-09] [ 1.33834553e-09 2.04641748e-09 2.70609292e-09] [-1.33834553e-09 2.04641748e-09 2.70609292e-09] [ 1.33834553e-09 -2.04641748e-09 2.70609292e-09] [ 1.33834553e-09 2.04641748e-09 -2.70609292e-09] [-1.33834553e-09 -2.04641748e-09 -2.70609292e-09] [-1.33834553e-09 2.04641748e-09 2.70609292e-09] [ 1.33834553e-09 -2.04641748e-09 2.70609292e-09] [ 1.33834553e-09 2.04641748e-09 -2.70609292e-09] [-1.33834553e-09 -2.04641748e-09 -2.70609292e-09] [-9.82233292e-10 5.07841786e-10 3.46470888e-09] [ 9.82233292e-10 -5.07841786e-10 3.46470888e-09] [ 9.82233292e-10 5.07841786e-10 -3.46470888e-09] [-9.82233292e-10 -5.07841786e-10 -3.46470888e-09] [-9.82233292e-10 5.07841786e-10 3.46470888e-09] [ 9.82233292e-10 -5.07841786e-10 3.46470888e-09] [ 9.82233292e-10 5.07841786e-10 -3.46470888e-09] [-9.82233292e-10 -5.07841786e-10 -3.46470888e-09] [ 9.82233292e-10 -5.07841786e-10 -3.46470888e-09] [-9.82233292e-10 5.07841786e-10 -3.46470888e-09] [-9.82233292e-10 -5.07841786e-10 3.46470888e-09] [ 9.82233292e-10 5.07841786e-10 3.46470888e-09] [ 9.82233292e-10 -5.07841786e-10 -3.46470888e-09] [-9.82233292e-10 5.07841786e-10 -3.46470888e-09] [-9.82233292e-10 -5.07841786e-10 3.46470888e-09] [ 9.82233292e-10 5.07841786e-10 3.46470888e-09]] stress = [ 6.95231942e-12 -2.16772600e-11 1.78518241e-11 0.00000000e+00 0.00000000e+00 -2.30722770e-34] energy per atom = -4.572723159990989 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0