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 12:49:50 -240.354075 0.283958 BFGS: 1 12:49:50 -240.366117 0.267431 BFGS: 2 12:49:50 -240.376860 0.246700 BFGS: 3 12:49:50 -240.382120 0.238834 BFGS: 4 12:49:50 -240.397449 0.202373 BFGS: 5 12:49:50 -240.412796 0.250625 BFGS: 6 12:49:51 -240.431037 0.324648 BFGS: 7 12:49:51 -240.447520 0.283808 BFGS: 8 12:49:51 -240.456018 0.131446 BFGS: 9 12:49:51 -240.457927 0.056213 BFGS: 10 12:49:51 -240.459018 0.061236 BFGS: 11 12:49:51 -240.459711 0.047421 BFGS: 12 12:49:51 -240.460250 0.044917 BFGS: 13 12:49:51 -240.460437 0.024003 BFGS: 14 12:49:51 -240.460500 0.019017 BFGS: 15 12:49:51 -240.460526 0.009328 BFGS: 16 12:49:51 -240.460538 0.007079 BFGS: 17 12:49:52 -240.460545 0.007589 BFGS: 18 12:49:52 -240.460552 0.006534 BFGS: 19 12:49:52 -240.460558 0.004812 BFGS: 20 12:49:53 -240.460561 0.003116 BFGS: 21 12:49:53 -240.460562 0.002209 BFGS: 22 12:49:53 -240.460563 0.002188 BFGS: 23 12:49:53 -240.460564 0.002131 BFGS: 24 12:49:54 -240.460564 0.002037 BFGS: 25 12:49:54 -240.460565 0.001934 BFGS: 26 12:49:54 -240.460566 0.002897 BFGS: 27 12:49:54 -240.460568 0.003105 BFGS: 28 12:49:55 -240.460569 0.002604 BFGS: 29 12:49:55 -240.460570 0.001302 BFGS: 30 12:49:56 -240.460571 0.000970 BFGS: 31 12:49:56 -240.460571 0.001214 BFGS: 32 12:49:57 -240.460571 0.001265 BFGS: 33 12:49:57 -240.460572 0.001344 BFGS: 34 12:49:58 -240.460572 0.001398 BFGS: 35 12:49:58 -240.460572 0.001316 BFGS: 36 12:49:59 -240.460573 0.001264 BFGS: 37 12:49:59 -240.460573 0.001042 BFGS: 38 12:49:59 -240.460573 0.000543 BFGS: 39 12:49:59 -240.460573 0.000242 BFGS: 40 12:49:59 -240.460573 0.000113 BFGS: 41 12:50:00 -240.460573 0.000101 BFGS: 42 12:50:00 -240.460573 0.000074 BFGS: 43 12:50:00 -240.460573 0.000062 BFGS: 44 12:50:00 -240.460573 0.000026 BFGS: 45 12:50:00 -240.460573 0.000010 BFGS: 46 12:50:01 -240.460573 0.000005 BFGS: 47 12:50:01 -240.460573 0.000006 BFGS: 48 12:50:02 -240.460573 0.000010 BFGS: 49 12:50:02 -240.460573 0.000013 BFGS: 50 12:50:02 -240.460573 0.000014 BFGS: 51 12:50:03 -240.460573 0.000014 BFGS: 52 12:50:03 -240.460573 0.000011 BFGS: 53 12:50:04 -240.460573 0.000006 BFGS: 54 12:50:04 -240.460573 0.000005 BFGS: 55 12:50:05 -240.460573 0.000004 BFGS: 56 12:50:05 -240.460573 0.000005 BFGS: 57 12:50:05 -240.460573 0.000005 BFGS: 58 12:50:06 -240.460573 0.000004 BFGS: 59 12:50:06 -240.460573 0.000004 BFGS: 60 12:50:06 -240.460573 0.000003 BFGS: 61 12:50:06 -240.460573 0.000002 BFGS: 62 12:50:07 -240.460573 0.000001 BFGS: 63 12:50:07 -240.460573 0.000001 BFGS: 64 12:50:07 -240.460573 0.000001 BFGS: 65 12:50:07 -240.460573 0.000001 BFGS: 66 12:50:08 -240.460573 0.000001 BFGS: 67 12:50:08 -240.460573 0.000001 BFGS: 68 12:50:08 -240.460573 0.000001 BFGS: 69 12:50:08 -240.460573 0.000001 BFGS: 70 12:50:09 -240.460573 0.000001 BFGS: 71 12:50:09 -240.460573 0.000000 BFGS: 72 12:50:09 -240.460573 0.000000 BFGS: 73 12:50:10 -240.460573 0.000000 BFGS: 74 12:50:10 -240.460573 0.000000 BFGS: 75 12:50:10 -240.460573 0.000000 BFGS: 76 12:50:10 -240.460573 0.000000 BFGS: 77 12:50:11 -240.460573 0.000000 BFGS: 78 12:50:11 -240.460573 0.000000 BFGS: 79 12:50:11 -240.460573 0.000000 BFGS: 80 12:50:11 -240.460573 0.000000 BFGS: 81 12:50:11 -240.460573 0.000000 BFGS: 82 12:50:11 -240.460573 0.000000 BFGS: 83 12:50:11 -240.460573 0.000000 BFGS: 84 12:50:12 -240.460573 0.000000 BFGS: 85 12:50:12 -240.460573 0.000000 BFGS: 86 12:50:13 -240.460573 0.000000 BFGS: 87 12:50:13 -240.460573 0.000000 BFGS: 88 12:50:14 -240.460573 0.000000 BFGS: 89 12:50:14 -240.460573 0.000000 BFGS: 90 12:50:14 -240.460573 0.000000 BFGS: 91 12:50:14 -240.460573 0.000000 BFGS: 92 12:50:14 -240.460573 0.000000 BFGS: 93 12:50:14 -240.460573 0.000000 BFGS: 94 12:50:15 -240.460573 0.000000 BFGS: 95 12:50:15 -240.460573 0.000000 BFGS: 96 12:50:15 -240.460573 0.000000 BFGS: 97 12:50:15 -240.460573 0.000000 BFGS: 98 12:50:15 -240.460573 0.000000 BFGS: 99 12:50:16 -240.460573 0.000000 BFGS: 100 12:50:16 -240.460573 0.000000 BFGS: 101 12:50:16 -240.460573 0.000000 BFGS: 102 12:50:16 -240.460573 0.000000 BFGS: 103 12:50:16 -240.460573 0.000000 BFGS: 104 12:50:16 -240.460573 0.000000 BFGS: 105 12:50:16 -240.460573 0.000000 BFGS: 106 12:50:17 -240.460573 0.000000 BFGS: 107 12:50:17 -240.460573 0.000000 BFGS: 108 12:50:17 -240.460573 0.000000 BFGS: 109 12:50:18 -240.460573 0.000000 BFGS: 110 12:50:18 -240.460573 0.000000 BFGS: 111 12:50:18 -240.460573 0.000000 BFGS: 112 12:50:19 -240.460573 0.000000 BFGS: 113 12:50:19 -240.460573 0.000000 BFGS: 114 12:50:19 -240.460573 0.000000 BFGS: 115 12:50:19 -240.460573 0.000000 BFGS: 116 12:50:19 -240.460573 0.000000 BFGS: 117 12:50:20 -240.460573 0.000000 Minimization converged after 117 steps. Maximum force component: 9.812912926676631e-09 eV/Angstrom Maximum stress component: 3.12595347503178e-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 0.00000000e+00 3.95029102e-02] [1.23092829e-34 0.00000000e+00 1.44734899e-01] [0.00000000e+00 2.45913437e-35 2.49895958e-01] [0.00000000e+00 0.00000000e+00 4.60447141e-01] [1.48026635e-36 0.00000000e+00 6.18391726e-01] [4.81172082e-37 0.00000000e+00 9.34271998e-01] [0.00000000e+00 9.24486296e-36 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] [0.00000000e+00 3.99552831e-36 2.10373301e-01] [3.61910226e-36 0.00000000e+00 8.94734805e-01] [2.01320452e-36 0.00000000e+00 4.21095815e-01] [0.00000000e+00 3.49680775e-36 7.89598953e-01] [0.00000000e+00 0.00000000e+00 1.05197165e-01] [2.56139697e-37 0.00000000e+00 9.99966748e-01] [0.00000000e+00 0.00000000e+00 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([[3.0753076982915823, 1.0524967355255613e-18, 2.6245229154664368e-39], [-1.5376538491457912, 2.663294591174349, 6.561817976509201e-39], [-2.549777644769407e-42, 5.4807890801809334e-39, 47.80159427846356]]) forces = [[-1.61732668e-30 1.40064599e-30 3.57832031e-09] [ 2.24540845e-52 -4.82654247e-49 -4.20954760e-09] [-4.04331669e-31 4.49507229e-49 5.12734477e-09] [ 2.01935710e-52 -4.34064137e-49 -3.78576104e-09] [-1.06753175e-52 2.29467709e-49 2.00133998e-09] [-1.10773850e-52 2.38110217e-49 2.07671702e-09] [ 1.15529448e-52 -2.48332454e-49 -2.16587193e-09] [ 2.02165835e-31 3.79090171e-49 2.70284950e-09] [-2.13728769e-52 4.59413512e-49 4.00684974e-09] [-3.23231054e-52 6.94790478e-49 6.05972827e-09] [ 4.14703891e-52 -8.91412849e-49 -7.77460230e-09] [ 4.04331669e-31 2.29651896e-49 7.96052113e-10] [ 1.97829165e-52 -4.25237052e-49 -3.70877418e-09] [-1.61732668e-30 1.40064599e-30 -3.77787246e-09] [-4.04331669e-31 -1.18363583e-49 1.74567027e-10] [ 4.94997904e-52 -1.06400615e-48 -9.27990290e-09] [-2.03276053e-52 4.36945227e-49 3.81088894e-09] [ 1.61732668e-30 -1.40064599e-30 1.51371493e-09] [-1.61732668e-30 1.40064599e-30 6.01931771e-09] [ 5.64039615e-54 -1.21241245e-50 -1.05742526e-10] [-4.04331669e-31 -3.27610221e-49 -1.65041159e-09] [ 1.61732668e-30 -1.40064599e-30 1.81928383e-09] [-2.60876571e-52 5.60758491e-49 4.89074647e-09] [-1.28367543e-52 2.75928151e-49 2.40655229e-09] [-1.27886971e-52 2.74895153e-49 2.39754283e-09] [ 2.30228605e-52 -4.94880182e-49 -4.31617808e-09] [-2.56798293e-52 5.51992163e-49 4.81428952e-09] [-2.22972705e-52 4.79283505e-49 4.18014912e-09] [-1.41516084e-30 1.40064599e-30 -9.81291293e-09] [ 1.41516084e-30 -1.40064599e-30 1.52849378e-09] [ 5.43769001e-53 -1.16884043e-49 -1.01942321e-09] [ 3.75768194e-52 -8.07719928e-49 -7.04466085e-09] [ 1.21299501e-30 -1.40064599e-30 5.64297808e-09] [-1.41516084e-30 1.40064599e-30 2.13300133e-09] [ 4.70335324e-52 -1.01099353e-48 -8.81754469e-09] [ 1.21299501e-30 -1.40064599e-30 5.49258414e-09] [-2.02165835e-31 -2.26415671e-50 4.05975031e-10] [-4.04331669e-31 -8.38943317e-49 -6.11008644e-09]] stress = [ 2.74419668e-11 2.74419668e-11 -3.12595348e-11 -8.00898326e-48 -2.77863934e-48 4.36692597e-27] energy per atom = -6.327909819055229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0