element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 15:36:47 -240.834940 0.2528 BFGS: 1 15:36:47 -240.840831 0.2289 BFGS: 2 15:36:47 -240.844427 0.2086 BFGS: 3 15:36:47 -240.847815 0.1930 BFGS: 4 15:36:47 -240.855815 0.2043 BFGS: 5 15:36:47 -240.866476 0.2304 BFGS: 6 15:36:47 -240.877155 0.1837 BFGS: 7 15:36:47 -240.885812 0.0986 BFGS: 8 15:36:47 -240.887966 0.0599 BFGS: 9 15:36:47 -240.888378 0.0275 BFGS: 10 15:36:48 -240.888452 0.0138 BFGS: 11 15:36:48 -240.888489 0.0108 BFGS: 12 15:36:48 -240.888515 0.0096 BFGS: 13 15:36:48 -240.888533 0.0095 BFGS: 14 15:36:48 -240.888544 0.0071 BFGS: 15 15:36:48 -240.888551 0.0070 BFGS: 16 15:36:48 -240.888557 0.0069 BFGS: 17 15:36:48 -240.888564 0.0079 BFGS: 18 15:36:48 -240.888573 0.0096 BFGS: 19 15:36:48 -240.888585 0.0082 BFGS: 20 15:36:48 -240.888597 0.0073 BFGS: 21 15:36:48 -240.888604 0.0053 BFGS: 22 15:36:48 -240.888608 0.0035 BFGS: 23 15:36:48 -240.888610 0.0039 BFGS: 24 15:36:48 -240.888613 0.0038 BFGS: 25 15:36:48 -240.888615 0.0031 BFGS: 26 15:36:48 -240.888616 0.0023 BFGS: 27 15:36:48 -240.888616 0.0012 BFGS: 28 15:36:48 -240.888616 0.0010 BFGS: 29 15:36:48 -240.888617 0.0005 BFGS: 30 15:36:48 -240.888617 0.0004 BFGS: 31 15:36:48 -240.888617 0.0004 BFGS: 32 15:36:48 -240.888617 0.0004 BFGS: 33 15:36:48 -240.888617 0.0004 BFGS: 34 15:36:48 -240.888617 0.0003 BFGS: 35 15:36:48 -240.888617 0.0003 BFGS: 36 15:36:48 -240.888617 0.0002 BFGS: 37 15:36:48 -240.888617 0.0001 BFGS: 38 15:36:48 -240.888617 0.0001 BFGS: 39 15:36:48 -240.888617 0.0000 BFGS: 40 15:36:48 -240.888617 0.0000 BFGS: 41 15:36:48 -240.888617 0.0000 BFGS: 42 15:36:48 -240.888617 0.0000 BFGS: 43 15:36:49 -240.888617 0.0000 BFGS: 44 15:36:49 -240.888617 0.0000 BFGS: 45 15:36:49 -240.888617 0.0000 BFGS: 46 15:36:49 -240.888617 0.0000 BFGS: 47 15:36:49 -240.888617 0.0000 BFGS: 48 15:36:49 -240.888617 0.0000 BFGS: 49 15:36:49 -240.888617 0.0000 BFGS: 50 15:36:49 -240.888617 0.0000 BFGS: 51 15:36:49 -240.888617 0.0000 BFGS: 52 15:36:49 -240.888617 0.0000 BFGS: 53 15:36:49 -240.888617 0.0000 BFGS: 54 15:36:49 -240.888617 0.0000 BFGS: 55 15:36:49 -240.888617 0.0000 BFGS: 56 15:36:49 -240.888617 0.0000 BFGS: 57 15:36:49 -240.888617 0.0000 BFGS: 58 15:36:49 -240.888617 0.0000 BFGS: 59 15:36:49 -240.888617 0.0000 BFGS: 60 15:36:49 -240.888617 0.0000 BFGS: 61 15:36:49 -240.888617 0.0000 BFGS: 62 15:36:49 -240.888617 0.0000 BFGS: 63 15:36:49 -240.888617 0.0000 BFGS: 64 15:36:49 -240.888617 0.0000 BFGS: 65 15:36:49 -240.888617 0.0000 BFGS: 66 15:36:49 -240.888617 0.0000 BFGS: 67 15:36:50 -240.888617 0.0000 BFGS: 68 15:36:50 -240.888617 0.0000 BFGS: 69 15:36:50 -240.888617 0.0000 BFGS: 70 15:36:50 -240.888617 0.0000 BFGS: 71 15:36:50 -240.888617 0.0000 BFGS: 72 15:36:50 -240.888617 0.0000 BFGS: 73 15:36:50 -240.888617 0.0000 BFGS: 74 15:36:50 -240.888617 0.0000 BFGS: 75 15:36:50 -240.888617 0.0000 BFGS: 76 15:36:50 -240.888617 0.0000 BFGS: 77 15:36:50 -240.888617 0.0000 BFGS: 78 15:36:50 -240.888617 0.0000 BFGS: 79 15:36:50 -240.888617 0.0000 Minimization converged after 79 steps. Maximum force component: 9.186478133749175e-09 eV/Angstrom Maximum stress component: 8.728371686036705e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.56732580e-38 3.94763159e-02] [0.00000000e+00 1.77058837e-36 1.44739474e-01] [1.34158258e-35 0.00000000e+00 2.50002632e-01] [7.50000268e-36 0.00000000e+00 4.60528947e-01] [6.23611998e-36 0.00000000e+00 6.18423684e-01] [0.00000000e+00 1.99589145e-38 9.34213158e-01] [0.00000000e+00 2.62577970e-36 8.28950000e-01] [3.33333333e-01 6.66666667e-01 6.71055263e-01] [3.33333333e-01 6.66666667e-01 9.86844737e-01] [3.33333333e-01 6.66666667e-01 7.76318421e-01] [3.33333333e-01 6.66666667e-01 5.65792105e-01] [3.33333333e-01 6.66666667e-01 3.55265790e-01] [3.33333333e-01 6.66666667e-01 1.97371053e-01] [6.66666667e-01 3.33333333e-01 8.81581579e-01] [6.66666667e-01 3.33333333e-01 7.23686842e-01] [6.66666667e-01 3.33333333e-01 5.13160526e-01] [6.66666667e-01 3.33333333e-01 4.07897368e-01] [6.66666667e-01 3.33333333e-01 3.02634211e-01] [6.66666667e-01 3.33333333e-01 9.21078948e-02] [2.91343352e-36 0.00000000e+00 2.10528947e-01] [3.99969415e-36 0.00000000e+00 8.94739474e-01] [3.25231531e-37 0.00000000e+00 4.21055263e-01] [0.00000000e+00 1.57484083e-36 7.89476316e-01] [0.00000000e+00 1.50487766e-36 1.05265790e-01] [0.00000000e+00 1.25383003e-36 2.63165754e-06] [0.00000000e+00 1.46539318e-37 5.78950000e-01] [3.33333333e-01 6.66666667e-01 6.31581579e-01] [3.33333333e-01 6.66666667e-01 9.47371053e-01] [3.33333333e-01 6.66666667e-01 5.26318421e-01] [3.33333333e-01 6.66666667e-01 7.36844737e-01] [3.33333333e-01 6.66666667e-01 3.15792105e-01] [3.33333333e-01 6.66666667e-01 1.57897368e-01] [6.66666667e-01 3.33333333e-01 2.63160526e-01] [6.66666667e-01 3.33333333e-01 3.68423684e-01] [6.66666667e-01 3.33333333e-01 4.73686842e-01] [6.66666667e-01 3.33333333e-01 5.26342106e-02] [6.66666667e-01 3.33333333e-01 6.84213158e-01] [6.66666667e-01 3.33333333e-01 8.42107895e-01]] cellpar = Cell([[3.0825103790330126, -1.2413303155582242e-19, 2.9468029383919405e-36], [-1.5412551895165063, 2.669532295671786, 5.894925823294074e-36], [4.571755284958392e-35, 1.319689694317778e-34, 47.82032451799224]]) forces = [[-5.63666182e-45 -1.62708720e-44 -5.89591920e-09] [ 6.29014789e-45 1.81572346e-44 6.57946225e-09] [-5.22839904e-45 -1.50923746e-44 -5.46887843e-09] [-3.19925726e-45 -9.23502369e-45 -3.34640660e-09] [ 5.09310340e-45 1.47018282e-44 5.32735989e-09] [ 9.31572885e-46 2.68909217e-45 9.74420433e-10] [ 4.86098874e-45 1.40318025e-44 5.08456915e-09] [ 2.60598331e-46 7.52247027e-46 2.72584511e-10] [-8.01833756e-45 -2.31458527e-44 -8.38713973e-09] [-4.59435742e-45 -1.32621406e-44 -4.80567417e-09] [ 3.25237928e-45 9.38836650e-45 3.40197195e-09] [ 1.97673743e-45 5.70607972e-45 2.06765716e-09] [ 8.26906066e-46 2.38695938e-45 8.64939481e-10] [ 7.79716873e-45 2.25074235e-44 8.15579829e-09] [-7.81275399e-45 -2.25524121e-44 -8.17210039e-09] [-3.23907201e-45 -9.34995353e-45 -3.38805262e-09] [ 2.46595752e-45 7.11826973e-45 2.57937885e-09] [-1.71656971e-45 -4.95507571e-45 -1.79552306e-09] [ 2.99029514e-45 8.63183052e-45 3.12783330e-09] [-1.60136416e-45 -4.62252165e-45 -1.67501865e-09] [ 5.15028292e-45 1.48668834e-44 5.38716938e-09] [ 4.24832703e-46 1.22632841e-45 4.44372816e-10] [-7.41158879e-46 -2.13944027e-45 -7.75248366e-10] [ 6.72093424e-45 1.94007490e-44 7.03006256e-09] [-7.94914583e-45 -2.29461228e-44 -8.31476554e-09] [ 5.21568247e-45 1.50556667e-44 5.45557696e-09] [ 4.50071816e-45 1.29918401e-44 4.70772799e-09] [-3.61541744e-45 -1.04363179e-44 -3.78170800e-09] [ 3.66927865e-47 1.05917944e-46 3.83804655e-11] [-6.40048274e-45 -1.84757289e-44 -6.69487193e-09] [ 1.60144663e-45 4.62275971e-45 1.67510492e-09] [ 3.72679435e-45 1.07578201e-44 3.89820767e-09] [-5.41964784e-45 -1.56444362e-44 -5.66892369e-09] [ 2.71479229e-45 7.83655987e-45 2.83965873e-09] [-4.13301624e-45 -1.19304263e-44 -4.32311367e-09] [-1.44818455e-45 -4.18035110e-45 -1.51479357e-09] [-4.86673776e-45 -1.40483977e-44 -5.09058259e-09] [ 8.78252717e-45 2.53517738e-44 9.18647813e-09]] stress = [-1.25675094e-12 -1.25675094e-12 8.72837169e-12 -1.84483869e-42 -6.39070865e-43 -3.75102654e-28] energy per atom = -6.339174124297363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0