element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 12:55:06 -266.135811 0.211089 BFGS: 1 12:55:06 -266.140171 0.180915 BFGS: 2 12:55:06 -266.142282 0.170973 BFGS: 3 12:55:07 -266.147475 0.149421 BFGS: 4 12:55:07 -266.152578 0.179238 BFGS: 5 12:55:07 -266.159765 0.169232 BFGS: 6 12:55:07 -266.167292 0.114297 BFGS: 7 12:55:07 -266.174201 0.136747 BFGS: 8 12:55:07 -266.177734 0.083342 BFGS: 9 12:55:07 -266.178658 0.040276 BFGS: 10 12:55:07 -266.178791 0.018813 BFGS: 11 12:55:07 -266.178821 0.010593 BFGS: 12 12:55:07 -266.178841 0.009100 BFGS: 13 12:55:07 -266.178856 0.008498 BFGS: 14 12:55:07 -266.178867 0.007715 BFGS: 15 12:55:08 -266.178875 0.007503 BFGS: 16 12:55:08 -266.178881 0.007287 BFGS: 17 12:55:08 -266.178889 0.007826 BFGS: 18 12:55:08 -266.178899 0.009327 BFGS: 19 12:55:08 -266.178911 0.009705 BFGS: 20 12:55:08 -266.178924 0.009378 BFGS: 21 12:55:08 -266.178936 0.007478 BFGS: 22 12:55:08 -266.178946 0.006062 BFGS: 23 12:55:08 -266.178955 0.006631 BFGS: 24 12:55:08 -266.178962 0.005053 BFGS: 25 12:55:08 -266.178967 0.004032 BFGS: 26 12:55:09 -266.178970 0.003197 BFGS: 27 12:55:09 -266.178971 0.002292 BFGS: 28 12:55:09 -266.178973 0.002040 BFGS: 29 12:55:10 -266.178973 0.001661 BFGS: 30 12:55:10 -266.178974 0.000987 BFGS: 31 12:55:11 -266.178974 0.000980 BFGS: 32 12:55:11 -266.178974 0.000776 BFGS: 33 12:55:11 -266.178974 0.000682 BFGS: 34 12:55:11 -266.178974 0.000424 BFGS: 35 12:55:11 -266.178975 0.000305 BFGS: 36 12:55:11 -266.178975 0.000159 BFGS: 37 12:55:11 -266.178975 0.000079 BFGS: 38 12:55:11 -266.178975 0.000071 BFGS: 39 12:55:11 -266.178975 0.000095 BFGS: 40 12:55:12 -266.178975 0.000105 BFGS: 41 12:55:12 -266.178975 0.000103 BFGS: 42 12:55:12 -266.178975 0.000077 BFGS: 43 12:55:12 -266.178975 0.000032 BFGS: 44 12:55:12 -266.178975 0.000008 BFGS: 45 12:55:12 -266.178975 0.000003 BFGS: 46 12:55:12 -266.178975 0.000002 BFGS: 47 12:55:12 -266.178975 0.000004 BFGS: 48 12:55:12 -266.178975 0.000006 BFGS: 49 12:55:12 -266.178975 0.000008 BFGS: 50 12:55:13 -266.178975 0.000008 BFGS: 51 12:55:13 -266.178975 0.000007 BFGS: 52 12:55:13 -266.178975 0.000005 BFGS: 53 12:55:13 -266.178975 0.000004 BFGS: 54 12:55:13 -266.178975 0.000002 BFGS: 55 12:55:13 -266.178975 0.000001 BFGS: 56 12:55:13 -266.178975 0.000000 BFGS: 57 12:55:13 -266.178975 0.000000 BFGS: 58 12:55:13 -266.178975 0.000000 BFGS: 59 12:55:13 -266.178975 0.000000 BFGS: 60 12:55:13 -266.178975 0.000000 BFGS: 61 12:55:14 -266.178975 0.000000 BFGS: 62 12:55:14 -266.178975 0.000000 BFGS: 63 12:55:14 -266.178975 0.000000 BFGS: 64 12:55:14 -266.178975 0.000000 BFGS: 65 12:55:14 -266.178975 0.000000 BFGS: 66 12:55:14 -266.178975 0.000000 BFGS: 67 12:55:14 -266.178975 0.000000 BFGS: 68 12:55:14 -266.178975 0.000000 BFGS: 69 12:55:14 -266.178975 0.000000 BFGS: 70 12:55:14 -266.178975 0.000000 BFGS: 71 12:55:14 -266.178975 0.000000 BFGS: 72 12:55:14 -266.178975 0.000000 Minimization converged after 72 steps. Maximum force component: 9.682035866565138e-09 eV/Angstrom Maximum stress component: 3.2628763077508166e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 3.57144794e-02] [0.00000000e+00 2.53456007e-36 7.50000194e-01] [0.00000000e+00 5.56195126e-36 1.78571622e-01] [0.00000000e+00 0.00000000e+00 8.92857337e-01] [3.04521587e-36 0.00000000e+00 3.21428765e-01] [0.00000000e+00 3.94264900e-36 6.07143051e-01] [1.68835228e-36 0.00000000e+00 4.64285908e-01] [3.33333333e-01 6.66666667e-01 7.02381146e-01] [3.33333333e-01 6.66666667e-01 9.40476384e-01] [3.33333333e-01 6.66666667e-01 8.45238289e-01] [3.33333333e-01 6.66666667e-01 5.11904956e-01] [3.33333333e-01 6.66666667e-01 4.16666860e-01] [3.33333333e-01 6.66666667e-01 2.26190670e-01] [3.33333333e-01 6.66666667e-01 1.30952575e-01] [6.66666667e-01 3.33333333e-01 8.33335270e-02] [6.66666667e-01 3.33333333e-01 9.88095432e-01] [6.66666667e-01 3.33333333e-01 7.97619241e-01] [6.66666667e-01 3.33333333e-01 6.54762098e-01] [6.66666667e-01 3.33333333e-01 5.59524003e-01] [6.66666667e-01 3.33333333e-01 3.69047813e-01] [6.66666667e-01 3.33333333e-01 2.73809717e-01] [0.00000000e+00 2.08288701e-36 1.93635179e-07] [1.39527044e-36 0.00000000e+00 7.14285908e-01] [4.77666689e-37 0.00000000e+00 5.71428765e-01] [2.98794421e-36 0.00000000e+00 8.57143051e-01] [5.45543730e-37 0.00000000e+00 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [1.25581598e-36 0.00000000e+00 2.85714479e-01] [3.33333333e-01 6.66666667e-01 6.66666860e-01] [3.33333333e-01 6.66666667e-01 8.09524003e-01] [3.33333333e-01 6.66666667e-01 4.76190670e-01] [3.33333333e-01 6.66666667e-01 9.52382889e-02] [3.33333333e-01 6.66666667e-01 9.04762098e-01] [3.33333333e-01 6.66666667e-01 1.90476384e-01] [3.33333333e-01 6.66666667e-01 3.80952575e-01] [6.66666667e-01 3.33333333e-01 3.33333527e-01] [6.66666667e-01 3.33333333e-01 2.38095432e-01] [6.66666667e-01 3.33333333e-01 4.76192413e-02] [6.66666667e-01 3.33333333e-01 5.23809717e-01] [6.66666667e-01 3.33333333e-01 6.19047813e-01] [6.66666667e-01 3.33333333e-01 7.61904956e-01] [6.66666667e-01 3.33333333e-01 9.52381146e-01]] cellpar = Cell([[3.0846778118521, -1.4678331926512435e-18, 1.7553001440367637e-22], [-1.54233890592605, 2.671409347554114, 3.5106002880735274e-22], [3.009818187076884e-21, 8.688596702603352e-21, 52.89120661945754]]) forces = [[ 4.30469804e-31 1.24265929e-30 7.56459890e-09] [ 4.59083336e-31 1.32525944e-30 8.06742137e-09] [ 4.65156777e-32 1.34279195e-31 8.17414929e-10] [-2.03667871e-30 2.08573924e-31 -7.28263159e-09] [-4.61200934e-31 -1.33137242e-30 -8.10463369e-09] [-3.89126816e-31 -1.12331236e-30 -6.83808308e-09] [-4.09118073e-32 1.05265912e-30 6.40798655e-09] [-9.82518939e-31 2.66629039e-30 7.67854036e-09] [-5.47182318e-32 -1.57957929e-31 -9.61557518e-10] [-1.61611412e-30 2.51877976e-31 -7.01902130e-09] [-5.02504547e-32 -1.45060568e-31 -8.83045758e-10] [ 4.10380952e-31 1.18466777e-30 7.21157970e-09] [ 4.22248044e-31 1.21892511e-30 7.42011880e-09] [-8.89137997e-31 -1.39595898e-30 -8.49779974e-09] [-2.12125409e-31 -6.12353311e-31 -3.72765668e-09] [ 4.60770383e-31 1.33012952e-30 8.09706767e-09] [ 3.22796012e-30 -2.85759961e-30 -2.90811135e-10] [-6.88506045e-32 -1.98754575e-31 -1.20990416e-09] [-3.41551696e-31 -9.85974817e-31 -6.00205068e-09] [-1.41894531e-31 -4.09614227e-31 -2.49349711e-09] [-7.05895209e-33 -2.03774395e-32 -1.24046195e-10] [ 5.50964319e-31 1.59049699e-30 9.68203587e-09] [-6.80544582e-31 2.95263460e-30 9.42164015e-09] [-3.98898265e-31 -1.15152010e-30 -7.00979570e-09] [-1.67018396e-30 9.57917929e-32 -7.96918469e-09] [ 9.36544798e-31 -2.21362563e-30 -4.92297628e-09] [ 6.73644918e-32 1.36522587e-30 8.31071414e-09] [-3.03825893e-31 -8.77069805e-31 -5.33909927e-09] [ 3.44669551e-30 -2.22616494e-30 3.55300195e-09] [-2.47944719e-31 -7.15754751e-31 -4.35710549e-09] [-1.05009130e-30 1.88584513e-30 2.92763605e-09] [-3.70207756e-30 1.48894048e-30 -8.04080275e-09] [ 1.34430585e-30 -2.20728219e-30 -4.88436102e-09] [ 7.35562919e-31 9.52625914e-31 5.79904164e-09] [ 1.73846725e-31 5.01852267e-31 3.05498953e-09] [-3.93636517e-31 -1.13633075e-30 -6.91733157e-09] [ 3.53039920e-30 -1.98453319e-30 5.02391783e-09] [ 1.39909195e-31 4.03883056e-31 2.45860901e-09] [-2.24829287e-31 -6.49026248e-31 -3.95090054e-09] [-2.80309854e-31 -8.09184847e-31 -4.92585447e-09] [ 2.49194737e-31 7.19363242e-31 4.37907192e-09] [ 2.20610488e-31 6.36847623e-31 3.87676403e-09]] stress = [-3.26287631e-13 -3.26287631e-13 1.99619736e-14 -3.77159286e-31 -1.30007127e-31 1.69887742e-28] energy per atom = -6.337594632028325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0