element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:44:57 -220.350136 0.4435 BFGS: 1 15:44:57 -220.372849 0.2772 BFGS: 2 15:44:57 -220.379058 0.1840 BFGS: 3 15:44:57 -220.380496 0.1721 BFGS: 4 15:44:57 -220.382167 0.1649 BFGS: 5 15:44:58 -220.386198 0.1367 BFGS: 6 15:44:58 -220.387730 0.1264 BFGS: 7 15:44:58 -220.390022 0.1070 BFGS: 8 15:44:58 -220.393807 0.1269 BFGS: 9 15:44:58 -220.397948 0.1100 BFGS: 10 15:44:58 -220.399468 0.0541 BFGS: 11 15:44:58 -220.399675 0.0096 BFGS: 12 15:44:58 -220.399683 0.0022 BFGS: 13 15:44:58 -220.399683 0.0022 BFGS: 14 15:44:58 -220.399684 0.0022 BFGS: 15 15:44:58 -220.399685 0.0019 BFGS: 16 15:44:58 -220.399686 0.0013 BFGS: 17 15:44:58 -220.399687 0.0008 BFGS: 18 15:44:59 -220.399688 0.0002 BFGS: 19 15:44:59 -220.399688 0.0000 BFGS: 20 15:44:59 -220.399688 0.0000 BFGS: 21 15:44:59 -220.399688 0.0000 BFGS: 22 15:44:59 -220.399688 0.0000 Minimization converged after 22 steps. Maximum force component: 2.9043802338807164e-09 eV/Angstrom Maximum stress component: 5.051209683543965e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.526186304103646, -1.1005352580559953e-18, 7.935301231365723e-18], [-1.2630931520518225, 2.187741514046078, -7.914244614485403e-18], [-1.2454684463185575e-16, -5.62897114325123e-17, 30.939337198115645]]) forces = [[ 1.16930175e-26 5.28353034e-27 -2.90438023e-09] [-1.16927407e-26 -5.28372209e-27 2.90438023e-09] [ 1.16927407e-26 5.28372209e-27 -2.90438023e-09] [-1.16925193e-26 -5.28410561e-27 2.90438023e-09] [ 1.16931835e-26 5.28372209e-27 -2.90438023e-09] [-1.16922010e-26 -5.28393782e-27 2.90438023e-09] [-2.62232066e-27 -1.18564764e-27 6.51526752e-10] [ 2.62251095e-27 1.18497649e-27 -6.51526752e-10] [-2.62206810e-27 -1.18574352e-27 6.51526752e-10] [ 2.62273237e-27 1.18536000e-27 -6.51526752e-10] [-2.62206810e-27 -1.18574352e-27 6.51526752e-10] [ 2.62253863e-27 1.18502443e-27 -6.51526752e-10] [ 3.23993040e-27 1.46470674e-27 -8.05068183e-10] [-3.24042860e-27 -1.46470674e-27 8.05068183e-10] [ 3.24015182e-27 1.46509026e-27 -8.05068183e-10] [-3.23993040e-27 -1.46470674e-27 8.05068183e-10] [ 3.24020718e-27 1.46499438e-27 -8.05068183e-10] [-3.24015182e-27 -1.46509026e-27 8.05068183e-10] [ 2.57024291e-27 1.16189565e-27 -6.38735092e-10] [-2.57087951e-27 -1.16266268e-27 6.38735092e-10] [ 2.57035363e-27 1.16208740e-27 -6.38735092e-10] [-2.57201430e-27 -1.16189565e-27 6.38735092e-10] [ 2.57068576e-27 1.16151213e-27 -6.38735092e-10] [-2.57079647e-27 -1.16208740e-27 6.38735092e-10] [ 8.60640477e-27 3.88931720e-27 -2.13774229e-09] [-8.60574050e-27 -3.88912544e-27 2.13774229e-09] [ 8.60596192e-27 3.88931720e-27 -2.13774229e-09] [-8.60551907e-27 -3.88931720e-27 2.13774229e-09] [ 8.60629060e-27 3.88926926e-27 -2.13774229e-09] [-8.60529765e-27 -3.88970072e-27 2.13774229e-09]] stress = [ 4.58978107e-11 4.58978107e-11 -5.05120968e-10 -1.16959316e-25 2.02917295e-25 -6.21952645e-29] energy per atom = -7.3466562560647555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0