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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_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', '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 11:49:02 -244.379178 0.422846 BFGS: 1 11:49:03 -244.385581 0.259661 BFGS: 2 11:49:04 -244.393008 0.200064 BFGS: 3 11:49:04 -244.394763 0.206550 BFGS: 4 11:49:04 -244.402530 0.205801 BFGS: 5 11:49:04 -244.409656 0.237104 BFGS: 6 11:49:04 -244.420278 0.241779 BFGS: 7 11:49:04 -244.429385 0.159844 BFGS: 8 11:49:04 -244.434055 0.057667 BFGS: 9 11:49:05 -244.434622 0.039776 BFGS: 10 11:49:05 -244.434763 0.029303 BFGS: 11 11:49:05 -244.434811 0.013237 BFGS: 12 11:49:05 -244.434861 0.014730 BFGS: 13 11:49:05 -244.434887 0.015029 BFGS: 14 11:49:05 -244.434902 0.008639 BFGS: 15 11:49:05 -244.434911 0.007208 BFGS: 16 11:49:05 -244.434917 0.007397 BFGS: 17 11:49:05 -244.434924 0.008559 BFGS: 18 11:49:06 -244.434935 0.007974 BFGS: 19 11:49:06 -244.434952 0.009911 BFGS: 20 11:49:06 -244.434966 0.008849 BFGS: 21 11:49:06 -244.434975 0.006479 BFGS: 22 11:49:06 -244.434982 0.004688 BFGS: 23 11:49:06 -244.434987 0.005686 BFGS: 24 11:49:06 -244.434991 0.004383 BFGS: 25 11:49:06 -244.434995 0.003826 BFGS: 26 11:49:06 -244.434997 0.002894 BFGS: 27 11:49:06 -244.434999 0.002643 BFGS: 28 11:49:07 -244.434999 0.001376 BFGS: 29 11:49:07 -244.435000 0.000860 BFGS: 30 11:49:07 -244.435000 0.000595 BFGS: 31 11:49:07 -244.435000 0.000596 BFGS: 32 11:49:07 -244.435000 0.000445 BFGS: 33 11:49:07 -244.435000 0.000361 BFGS: 34 11:49:07 -244.435000 0.000493 BFGS: 35 11:49:07 -244.435000 0.000470 BFGS: 36 11:49:07 -244.435000 0.000272 BFGS: 37 11:49:07 -244.435000 0.000213 BFGS: 38 11:49:08 -244.435000 0.000071 BFGS: 39 11:49:08 -244.435000 0.000022 BFGS: 40 11:49:08 -244.435000 0.000017 BFGS: 41 11:49:08 -244.435000 0.000018 BFGS: 42 11:49:08 -244.435000 0.000056 BFGS: 43 11:49:08 -244.435000 0.000058 BFGS: 44 11:49:08 -244.435000 0.000044 BFGS: 45 11:49:09 -244.435000 0.000016 BFGS: 46 11:49:09 -244.435000 0.000004 BFGS: 47 11:49:09 -244.435000 0.000003 BFGS: 48 11:49:09 -244.435000 0.000002 BFGS: 49 11:49:09 -244.435000 0.000001 BFGS: 50 11:49:09 -244.435000 0.000001 BFGS: 51 11:49:09 -244.435000 0.000000 BFGS: 52 11:49:09 -244.435000 0.000000 BFGS: 53 11:49:09 -244.435000 0.000000 BFGS: 54 11:49:09 -244.435000 0.000000 BFGS: 55 11:49:09 -244.435000 0.000000 BFGS: 56 11:49:09 -244.435000 0.000000 BFGS: 57 11:49:09 -244.435000 0.000000 BFGS: 58 11:49:09 -244.435000 0.000000 BFGS: 59 11:49:09 -244.435000 0.000000 BFGS: 60 11:49:09 -244.435000 0.000000 BFGS: 61 11:49:10 -244.435000 0.000000 BFGS: 62 11:49:10 -244.435000 0.000000 BFGS: 63 11:49:10 -244.435000 0.000000 BFGS: 64 11:49:10 -244.435000 0.000000 BFGS: 65 11:49:10 -244.435000 0.000000 BFGS: 66 11:49:10 -244.435000 0.000000 BFGS: 67 11:49:10 -244.435000 0.000000 BFGS: 68 11:49:10 -244.435000 0.000000 BFGS: 69 11:49:10 -244.435000 0.000000 BFGS: 70 11:49:10 -244.435000 0.000000 BFGS: 71 11:49:10 -244.435000 0.000000 BFGS: 72 11:49:10 -244.435000 0.000000 BFGS: 73 11:49:10 -244.435000 0.000000 BFGS: 74 11:49:10 -244.435000 0.000000 Minimization converged after 74 steps. Maximum force component: 9.979445936281193e-09 eV/Angstrom Maximum stress component: 1.9162485073658846e-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 0.00000000e+00 3.94763158e-02] [1.98595570e-36 0.00000000e+00 1.44739474e-01] [5.30820108e-36 0.00000000e+00 2.50002632e-01] [1.25549419e-36 0.00000000e+00 4.60528947e-01] [4.25137124e-36 0.00000000e+00 6.18423684e-01] [0.00000000e+00 7.52528515e-37 9.34213158e-01] [0.00000000e+00 3.29598514e-35 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 3.55265789e-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] [1.13931069e-36 0.00000000e+00 2.10528947e-01] [2.64098218e-36 0.00000000e+00 8.94739474e-01] [0.00000000e+00 6.65192719e-38 4.21055263e-01] [0.00000000e+00 3.75578002e-37 7.89476316e-01] [3.92191139e-37 0.00000000e+00 1.05265790e-01] [1.14842584e-36 0.00000000e+00 2.63160736e-06] [9.42261188e-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([[3.0827644885401155, -6.483632724834362e-19, 5.153673382325448e-34], [-1.5413822442700578, 2.6697523609602807, 1.0307346659699457e-33], [7.995515389062083e-33, 2.3081199834855785e-32, 47.82426662925753]]) forces = [[ 1.23628306e-42 3.56886267e-42 7.39468664e-09] [ 4.05312064e-31 -1.42462887e-42 -2.95183211e-09] [-8.97990464e-43 -2.59229035e-42 -5.37122791e-09] [-5.14694028e-43 -1.48580237e-42 -3.07858383e-09] [ 8.10624128e-31 3.91784721e-43 8.11778644e-10] [-4.05312064e-31 -1.62865095e-42 -3.37456640e-09] [-9.81922841e-43 -2.83458366e-42 -5.87325988e-09] [ 1.37056137e-42 3.95649302e-42 8.19785706e-09] [ 1.21593619e-30 1.79491658e-42 3.71906927e-09] [-3.24249651e-30 2.80808435e-30 1.88348959e-09] [ 8.10624128e-31 -3.85124634e-42 -7.97978550e-09] [ 6.48499303e-30 -5.61616870e-30 9.92444127e-09] [ 3.24249651e-30 -2.80808435e-30 -8.38074588e-09] [-1.33071330e-42 -3.84146089e-42 -7.95951038e-09] [-4.86374477e-30 5.61616870e-30 8.66381855e-09] [ 4.86374477e-30 -5.61616870e-30 -9.97944594e-09] [ 1.12342402e-42 3.24306476e-42 6.71963307e-09] [ 6.03044068e-43 1.74084846e-42 3.60703956e-09] [ 6.85308711e-43 1.97832742e-42 4.09909617e-09] [-2.43187239e-30 2.80808435e-30 -7.68660158e-09] [-9.06936565e-43 -2.61811567e-42 -5.42473799e-09] [ 1.38196706e-43 3.98941862e-43 8.26607893e-10] [-3.24249651e-30 2.80808435e-30 -3.43787376e-09] [ 7.33364361e-45 2.11705294e-44 4.38653558e-11] [-6.07968096e-30 5.61616870e-30 6.83547108e-09] [-2.43187239e-30 2.80808435e-30 -2.87774271e-09] [ 9.96385620e-43 2.87633435e-42 5.95976735e-09] [ 2.83718445e-30 -2.80808435e-30 1.13277920e-09] [-1.62124826e-30 -4.81357002e-42 -9.97372207e-09] [ 1.62124826e-30 2.34271562e-42 4.85410956e-09] [ 1.40785458e-42 4.06414988e-42 8.42092218e-09] [ 4.05312064e-31 -3.39247905e-42 -7.02921943e-09] [-4.19929351e-44 -1.21223871e-43 -2.51175969e-10] [ 1.56284871e-42 4.51158200e-42 9.34800193e-09] [-1.40390878e-42 -4.05275928e-42 -8.39732084e-09] [ 1.00672894e-42 2.90619313e-42 6.02163475e-09] [ 6.48499303e-30 -5.61616870e-30 9.48800105e-09] [-1.32489652e-42 -3.82466920e-42 -7.92471799e-09]] stress = [ 1.91624851e-12 1.91624851e-12 9.88936752e-13 -3.65538782e-41 -1.26626348e-41 4.31787349e-28] energy per atom = -6.432499999995336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0