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 12:49:53 -240.834940 0.252785 BFGS: 1 12:49:54 -240.840831 0.228871 BFGS: 2 12:49:54 -240.844427 0.208617 BFGS: 3 12:49:54 -240.847815 0.193018 BFGS: 4 12:49:54 -240.855815 0.204309 BFGS: 5 12:49:54 -240.866476 0.230403 BFGS: 6 12:49:55 -240.877155 0.183741 BFGS: 7 12:49:55 -240.885812 0.098583 BFGS: 8 12:49:55 -240.887966 0.059891 BFGS: 9 12:49:55 -240.888378 0.027452 BFGS: 10 12:49:56 -240.888452 0.013776 BFGS: 11 12:49:56 -240.888489 0.010836 BFGS: 12 12:49:56 -240.888515 0.009604 BFGS: 13 12:49:56 -240.888533 0.009453 BFGS: 14 12:49:56 -240.888544 0.007115 BFGS: 15 12:49:57 -240.888551 0.006997 BFGS: 16 12:49:57 -240.888557 0.006873 BFGS: 17 12:49:57 -240.888564 0.007853 BFGS: 18 12:49:58 -240.888573 0.009559 BFGS: 19 12:49:58 -240.888585 0.008180 BFGS: 20 12:49:58 -240.888597 0.007253 BFGS: 21 12:49:58 -240.888604 0.005345 BFGS: 22 12:49:59 -240.888608 0.003503 BFGS: 23 12:49:59 -240.888610 0.003928 BFGS: 24 12:49:59 -240.888613 0.003753 BFGS: 25 12:49:59 -240.888615 0.003056 BFGS: 26 12:49:59 -240.888616 0.002286 BFGS: 27 12:49:59 -240.888616 0.001213 BFGS: 28 12:50:00 -240.888616 0.001028 BFGS: 29 12:50:00 -240.888617 0.000543 BFGS: 30 12:50:00 -240.888617 0.000362 BFGS: 31 12:50:00 -240.888617 0.000387 BFGS: 32 12:50:01 -240.888617 0.000395 BFGS: 33 12:50:02 -240.888617 0.000447 BFGS: 34 12:50:02 -240.888617 0.000340 BFGS: 35 12:50:02 -240.888617 0.000277 BFGS: 36 12:50:03 -240.888617 0.000207 BFGS: 37 12:50:03 -240.888617 0.000104 BFGS: 38 12:50:03 -240.888617 0.000054 BFGS: 39 12:50:03 -240.888617 0.000018 BFGS: 40 12:50:03 -240.888617 0.000012 BFGS: 41 12:50:04 -240.888617 0.000014 BFGS: 42 12:50:05 -240.888617 0.000021 BFGS: 43 12:50:05 -240.888617 0.000035 BFGS: 44 12:50:06 -240.888617 0.000046 BFGS: 45 12:50:07 -240.888617 0.000040 BFGS: 46 12:50:07 -240.888617 0.000019 BFGS: 47 12:50:07 -240.888617 0.000004 BFGS: 48 12:50:08 -240.888617 0.000001 BFGS: 49 12:50:08 -240.888617 0.000001 BFGS: 50 12:50:08 -240.888617 0.000000 BFGS: 51 12:50:08 -240.888617 0.000000 BFGS: 52 12:50:08 -240.888617 0.000000 BFGS: 53 12:50:08 -240.888617 0.000000 BFGS: 54 12:50:08 -240.888617 0.000000 BFGS: 55 12:50:09 -240.888617 0.000000 BFGS: 56 12:50:09 -240.888617 0.000000 BFGS: 57 12:50:09 -240.888617 0.000000 BFGS: 58 12:50:09 -240.888617 0.000000 BFGS: 59 12:50:09 -240.888617 0.000000 BFGS: 60 12:50:09 -240.888617 0.000000 BFGS: 61 12:50:09 -240.888617 0.000000 BFGS: 62 12:50:10 -240.888617 0.000000 BFGS: 63 12:50:10 -240.888617 0.000000 BFGS: 64 12:50:10 -240.888617 0.000000 BFGS: 65 12:50:11 -240.888617 0.000000 BFGS: 66 12:50:11 -240.888617 0.000000 BFGS: 67 12:50:11 -240.888617 0.000000 BFGS: 68 12:50:12 -240.888617 0.000000 BFGS: 69 12:50:12 -240.888617 0.000000 BFGS: 70 12:50:13 -240.888617 0.000000 BFGS: 71 12:50:13 -240.888617 0.000000 BFGS: 72 12:50:13 -240.888617 0.000000 BFGS: 73 12:50:14 -240.888617 0.000000 BFGS: 74 12:50:14 -240.888617 0.000000 BFGS: 75 12:50:14 -240.888617 0.000000 BFGS: 76 12:50:14 -240.888617 0.000000 BFGS: 77 12:50:14 -240.888617 0.000000 BFGS: 78 12:50:15 -240.888617 0.000000 BFGS: 79 12:50:15 -240.888617 0.000000 Minimization converged after 79 steps. Maximum force component: 9.186357424750824e-09 eV/Angstrom Maximum stress component: 8.727087916027154e-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 = [[4.44419619e-42 1.07504197e-41 3.94763159e-02] [0.00000000e+00 4.04764482e-36 1.44739474e-01] [3.49471657e-36 0.00000000e+00 2.50002632e-01] [0.00000000e+00 1.73267008e-35 4.60528947e-01] [0.00000000e+00 9.21955992e-39 6.18423684e-01] [9.82616236e-37 0.00000000e+00 9.34213158e-01] [2.21293690e-36 0.00000000e+00 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] [0.00000000e+00 1.98637655e-36 2.10528947e-01] [0.00000000e+00 5.62135145e-36 8.94739474e-01] [0.00000000e+00 7.07412017e-37 4.21055263e-01] [0.00000000e+00 6.13936688e-36 7.89476316e-01] [6.96956599e-37 0.00000000e+00 1.05265790e-01] [0.00000000e+00 9.32964422e-38 2.63165754e-06] [5.17419330e-37 0.00000000e+00 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, 1.9312979162952945e-18, 1.736465123108534e-26], [-1.5412551895165063, 2.6695322956717855, 3.472930246208597e-26], [2.6940022016570995e-25, 7.776914481621186e-25, 47.82032451799224]]) forces = [[-3.32154433e-35 -9.58847256e-35 -5.89596132e-09] [ 3.70660736e-35 1.07000538e-34 6.57947372e-09] [-3.08101563e-35 -8.89412603e-35 -5.46900694e-09] [-1.88532167e-35 -5.44245486e-35 -3.34657091e-09] [ 3.00133194e-35 8.66409903e-35 5.32756311e-09] [ 5.49102780e-36 1.58512319e-35 9.74693826e-10] [ 2.86428778e-35 8.26848662e-35 5.08430065e-09] [ 1.53549057e-36 4.43257947e-36 2.72559753e-10] [-4.72486290e-35 -1.36395043e-34 -8.38694478e-09] [-2.70709413e-35 -7.81470761e-35 -4.80527149e-09] [-3.24221007e-30 2.80790821e-30 3.40219733e-09] [ 1.16487529e-35 3.36270532e-35 2.06773085e-09] [-3.24222437e-30 2.80786695e-30 8.64851912e-10] [ 4.59489325e-35 1.32643143e-34 8.15624004e-09] [-4.60392301e-35 -1.32903810e-34 -8.17226847e-09] [-1.90853879e-35 -5.50947691e-35 -3.38778283e-09] [ 3.54633354e-31 -3.50939663e-31 2.57938679e-09] [ 3.24221912e-30 -2.80788209e-30 -1.79574103e-09] [ 1.76209695e-35 5.08673576e-35 3.12783888e-09] [-9.43661577e-36 -2.72411633e-35 -1.67506184e-09] [ 3.03487954e-35 8.76094259e-35 5.38711231e-09] [ 2.50483670e-36 7.23084071e-36 4.44625115e-10] [-4.36743617e-36 -1.26077022e-35 -7.75248865e-10] [ 3.96051165e-35 1.14330123e-34 7.03017067e-09] [ 3.24218240e-30 -2.80798810e-30 -8.31457114e-09] [ 3.07343686e-35 8.87224800e-35 5.45555412e-09] [ 3.24225576e-30 -2.80777633e-30 4.70730269e-09] [-2.13054170e-35 -6.15034412e-35 -3.78185272e-09] [ 3.24222945e-30 -2.80785226e-30 3.83055532e-11] [-3.77188908e-35 -1.08885059e-34 -6.69535311e-09] [ 9.43664485e-36 2.72412472e-35 1.67506700e-09] [ 2.19606404e-35 6.33949082e-35 3.89815921e-09] [-3.19368166e-35 -9.21936483e-35 -5.66899661e-09] [-3.24221324e-30 2.80789906e-30 2.83938964e-09] [-2.43548400e-35 -7.03063671e-35 -4.32314551e-09] [-8.53386630e-36 -2.46351500e-35 -1.51481783e-09] [ 3.24220056e-30 -2.80793567e-30 -5.09029427e-09] [ 5.17521940e-35 1.49395716e-34 9.18635742e-09]] stress = [-1.25645544e-12 -1.25645544e-12 8.72708792e-12 -1.08695055e-32 -3.76530715e-33 3.58015427e-28] energy per atom = -6.339174124297366 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0