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_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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 11:39:56 -240.354075 0.283958 BFGS: 1 11:39:57 -240.366117 0.267431 BFGS: 2 11:39:57 -240.376860 0.246700 BFGS: 3 11:39:57 -240.382120 0.238834 BFGS: 4 11:39:57 -240.397449 0.202373 BFGS: 5 11:39:57 -240.412796 0.250625 BFGS: 6 11:39:57 -240.431037 0.324648 BFGS: 7 11:39:57 -240.447520 0.283808 BFGS: 8 11:39:57 -240.456018 0.131446 BFGS: 9 11:39:57 -240.457927 0.056213 BFGS: 10 11:39:57 -240.459018 0.061236 BFGS: 11 11:39:57 -240.459711 0.047421 BFGS: 12 11:39:57 -240.460250 0.044917 BFGS: 13 11:39:57 -240.460437 0.024003 BFGS: 14 11:39:57 -240.460500 0.019017 BFGS: 15 11:39:57 -240.460526 0.009328 BFGS: 16 11:39:57 -240.460538 0.007079 BFGS: 17 11:39:57 -240.460545 0.007589 BFGS: 18 11:39:57 -240.460552 0.006534 BFGS: 19 11:39:57 -240.460558 0.004812 BFGS: 20 11:39:57 -240.460561 0.003116 BFGS: 21 11:39:57 -240.460562 0.002209 BFGS: 22 11:39:57 -240.460563 0.002188 BFGS: 23 11:39:57 -240.460564 0.002131 BFGS: 24 11:39:57 -240.460564 0.002037 BFGS: 25 11:39:57 -240.460565 0.001934 BFGS: 26 11:39:57 -240.460566 0.002897 BFGS: 27 11:39:57 -240.460568 0.003105 BFGS: 28 11:39:57 -240.460569 0.002604 BFGS: 29 11:39:57 -240.460570 0.001302 BFGS: 30 11:39:57 -240.460571 0.000970 BFGS: 31 11:39:57 -240.460571 0.001214 BFGS: 32 11:39:57 -240.460571 0.001265 BFGS: 33 11:39:57 -240.460572 0.001344 BFGS: 34 11:39:57 -240.460572 0.001398 BFGS: 35 11:39:57 -240.460572 0.001316 BFGS: 36 11:39:57 -240.460573 0.001264 BFGS: 37 11:39:57 -240.460573 0.001042 BFGS: 38 11:39:57 -240.460573 0.000543 BFGS: 39 11:39:58 -240.460573 0.000242 BFGS: 40 11:39:58 -240.460573 0.000113 BFGS: 41 11:39:58 -240.460573 0.000101 BFGS: 42 11:39:58 -240.460573 0.000074 BFGS: 43 11:39:58 -240.460573 0.000062 BFGS: 44 11:39:58 -240.460573 0.000026 BFGS: 45 11:39:58 -240.460573 0.000010 BFGS: 46 11:39:58 -240.460573 0.000005 BFGS: 47 11:39:58 -240.460573 0.000006 BFGS: 48 11:39:58 -240.460573 0.000010 BFGS: 49 11:39:58 -240.460573 0.000013 BFGS: 50 11:39:58 -240.460573 0.000014 BFGS: 51 11:39:58 -240.460573 0.000014 BFGS: 52 11:39:58 -240.460573 0.000011 BFGS: 53 11:39:58 -240.460573 0.000006 BFGS: 54 11:39:58 -240.460573 0.000005 BFGS: 55 11:39:58 -240.460573 0.000004 BFGS: 56 11:39:58 -240.460573 0.000005 BFGS: 57 11:39:58 -240.460573 0.000005 BFGS: 58 11:39:58 -240.460573 0.000004 BFGS: 59 11:39:58 -240.460573 0.000004 BFGS: 60 11:39:58 -240.460573 0.000003 BFGS: 61 11:39:58 -240.460573 0.000002 BFGS: 62 11:39:58 -240.460573 0.000001 BFGS: 63 11:39:58 -240.460573 0.000001 BFGS: 64 11:39:58 -240.460573 0.000001 BFGS: 65 11:39:58 -240.460573 0.000001 BFGS: 66 11:39:58 -240.460573 0.000001 BFGS: 67 11:39:58 -240.460573 0.000001 BFGS: 68 11:39:58 -240.460573 0.000001 BFGS: 69 11:39:58 -240.460573 0.000001 BFGS: 70 11:39:58 -240.460573 0.000001 BFGS: 71 11:39:58 -240.460573 0.000000 BFGS: 72 11:39:58 -240.460573 0.000000 BFGS: 73 11:39:58 -240.460573 0.000000 BFGS: 74 11:39:58 -240.460573 0.000000 BFGS: 75 11:39:58 -240.460573 0.000000 BFGS: 76 11:39:58 -240.460573 0.000000 BFGS: 77 11:39:58 -240.460573 0.000000 BFGS: 78 11:39:58 -240.460573 0.000000 BFGS: 79 11:39:58 -240.460573 0.000000 BFGS: 80 11:39:58 -240.460573 0.000000 BFGS: 81 11:39:58 -240.460573 0.000000 BFGS: 82 11:39:58 -240.460573 0.000000 BFGS: 83 11:39:58 -240.460573 0.000000 BFGS: 84 11:39:58 -240.460573 0.000000 BFGS: 85 11:39:58 -240.460573 0.000000 BFGS: 86 11:39:58 -240.460573 0.000000 BFGS: 87 11:39:58 -240.460573 0.000000 BFGS: 88 11:39:58 -240.460573 0.000000 BFGS: 89 11:39:58 -240.460573 0.000000 BFGS: 90 11:39:58 -240.460573 0.000000 BFGS: 91 11:39:59 -240.460573 0.000000 BFGS: 92 11:39:59 -240.460573 0.000000 BFGS: 93 11:39:59 -240.460573 0.000000 BFGS: 94 11:39:59 -240.460573 0.000000 BFGS: 95 11:39:59 -240.460573 0.000000 BFGS: 96 11:39:59 -240.460573 0.000000 BFGS: 97 11:39:59 -240.460573 0.000000 BFGS: 98 11:39:59 -240.460573 0.000000 BFGS: 99 11:39:59 -240.460573 0.000000 BFGS: 100 11:39:59 -240.460573 0.000000 BFGS: 101 11:39:59 -240.460573 0.000000 BFGS: 102 11:39:59 -240.460573 0.000000 BFGS: 103 11:39:59 -240.460573 0.000000 BFGS: 104 11:39:59 -240.460573 0.000000 BFGS: 105 11:39:59 -240.460573 0.000000 BFGS: 106 11:39:59 -240.460573 0.000000 BFGS: 107 11:39:59 -240.460573 0.000000 BFGS: 108 11:39:59 -240.460573 0.000000 BFGS: 109 11:39:59 -240.460573 0.000000 BFGS: 110 11:39:59 -240.460573 0.000000 BFGS: 111 11:39:59 -240.460573 0.000000 BFGS: 112 11:39:59 -240.460573 0.000000 BFGS: 113 11:39:59 -240.460573 0.000000 BFGS: 114 11:39:59 -240.460573 0.000000 BFGS: 115 11:40:00 -240.460573 0.000000 BFGS: 116 11:40:00 -240.460573 0.000000 BFGS: 117 11:40:00 -240.460573 0.000000 Minimization converged after 117 steps. Maximum force component: 9.812725076940865e-09 eV/Angstrom Maximum stress component: 3.126387486642295e-11 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 7.65295797e-42 3.95029102e-02] [0.00000000e+00 6.26254440e-35 1.44734899e-01] [5.78277405e-36 0.00000000e+00 2.49895958e-01] [7.92150988e-36 0.00000000e+00 4.60447141e-01] [0.00000000e+00 3.12115791e-35 6.18391726e-01] [0.00000000e+00 4.07798582e-36 9.34271998e-01] [6.00767739e-36 0.00000000e+00 8.29089249e-01] [3.33333333e-01 6.66666667e-01 6.71093081e-01] [3.33333333e-01 6.66666667e-01 9.86804239e-01] [3.33333333e-01 6.66666667e-01 7.76252256e-01] [3.33333333e-01 6.66666667e-01 5.65911109e-01] [3.33333333e-01 6.66666667e-01 3.55213631e-01] [3.33333333e-01 6.66666667e-01 1.97268874e-01] [6.66666667e-01 3.33333333e-01 8.81570102e-01] [6.66666667e-01 3.33333333e-01 7.23625234e-01] [6.66666667e-01 3.33333333e-01 5.13074147e-01] [6.66666667e-01 3.33333333e-01 4.07914991e-01] [6.66666667e-01 3.33333333e-01 3.02733001e-01] [6.66666667e-01 3.33333333e-01 9.20366795e-02] [2.02658364e-36 0.00000000e+00 2.10373301e-01] [1.58498759e-36 0.00000000e+00 8.94734805e-01] [6.57170984e-37 0.00000000e+00 4.21095815e-01] [0.00000000e+00 6.18337818e-36 7.89598953e-01] [0.00000000e+00 0.00000000e+00 1.05197165e-01] [0.00000000e+00 3.80355074e-36 9.99966748e-01] [0.00000000e+00 1.94079015e-36 5.79032920e-01] [3.33333333e-01 6.66666667e-01 6.31554138e-01] [3.33333333e-01 6.66666667e-01 9.47451941e-01] [3.33333333e-01 6.66666667e-01 5.26420727e-01] [3.33333333e-01 6.66666667e-01 7.36729506e-01] [3.33333333e-01 6.66666667e-01 3.15854830e-01] [3.33333333e-01 6.66666667e-01 1.57917910e-01] [6.66666667e-01 3.33333333e-01 2.63242643e-01] [6.66666667e-01 3.33333333e-01 3.68376048e-01] [6.66666667e-01 3.33333333e-01 4.73551391e-01] [6.66666667e-01 3.33333333e-01 5.26847306e-02] [6.66666667e-01 3.33333333e-01 6.84273912e-01] [6.66666667e-01 3.33333333e-01 8.42211291e-01]] cellpar = Cell([[3.0753076982915837, 1.323737922364852e-18, 3.571800361361845e-39], [-1.5376538491457918, 2.6632945911743473, 6.58395800202196e-39], [1.2651250207489123e-39, 7.543103259340044e-37, 47.801594278463554]]) forces = [[ 3.03248752e-31 5.65874866e-47 3.57774832e-09] [-1.11409136e-49 -6.64258950e-47 -4.20949253e-09] [ 5.05414586e-32 8.09307642e-47 5.12730569e-09] [ 4.04331669e-31 -5.95630343e-47 -3.78561360e-09] [ 5.29689636e-50 3.15818876e-47 2.00138395e-09] [ 5.49540909e-50 3.27654876e-47 2.07639017e-09] [ 3.03248752e-31 -3.40429369e-47 -2.16561563e-09] [ 3.23465335e-30 -2.80129198e-30 2.70264433e-09] [ 1.06036574e-49 6.32225920e-47 4.00649519e-09] [ 1.60375905e-49 9.56215390e-47 6.05965722e-09] [-2.05766480e-49 -1.22684935e-46 -7.77469866e-09] [-3.23465335e-30 2.80129198e-30 7.96130273e-10] [-9.81576160e-50 -5.85248905e-47 -3.70879594e-09] [-3.03248752e-31 -5.97313149e-47 -3.77697668e-09] [-4.04331669e-31 2.58316090e-48 1.74727344e-10] [ 3.03248752e-30 -2.80129198e-30 -9.28011878e-09] [-1.41516084e-30 1.40064599e-30 3.81110499e-09] [-3.03248752e-30 2.80129198e-30 1.51387280e-09] [ 1.31407792e-30 -1.40064599e-30 6.01930722e-09] [-2.79809405e-51 -1.66831831e-48 -1.05723430e-10] [ 5.05414586e-32 -2.60293624e-47 -1.65089209e-09] [-1.51624376e-30 1.40064599e-30 1.81924076e-09] [ 1.29435321e-49 7.71737163e-47 4.89059548e-09] [-1.21299501e-30 1.40064599e-30 2.40659936e-09] [ 6.34676724e-50 3.78415729e-47 2.39806808e-09] [-1.14231589e-49 -6.81087369e-47 -4.31613634e-09] [ 1.27416544e-49 7.59700531e-47 4.81431783e-09] [ 1.10651628e-49 6.59742428e-47 4.18087076e-09] [ 2.83032168e-30 -2.80129198e-30 -9.81272508e-09] [ 2.83032168e-30 -2.80129198e-30 1.52849422e-09] [-4.04331669e-31 -1.62612228e-47 -1.01946496e-09] [-1.86447028e-49 -1.11166024e-46 -7.04473080e-09] [-1.51624376e-30 1.40064599e-30 5.64289371e-09] [ 6.06497504e-31 3.39167910e-47 2.13280593e-09] [-2.33368611e-49 -1.39142259e-46 -8.81761997e-09] [-1.41516084e-30 1.40064599e-30 5.49257795e-09] [-4.04331669e-31 6.23450806e-48 4.06117806e-10] [ 3.03248752e-31 -9.62969754e-47 -6.11073236e-09]] stress = [ 2.74412159e-11 2.74412159e-11 -3.12638749e-11 -1.11220254e-47 -3.70122955e-48 1.76166833e-26] energy per atom = -6.327909819055221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0