element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:54 -105.071311 5.5661 BFGS: 1 16:29:54 -106.358325 0.8432 BFGS: 2 16:29:54 -106.413647 0.7579 BFGS: 3 16:29:54 -106.431952 0.7858 BFGS: 4 16:29:54 -106.453120 0.7447 BFGS: 5 16:29:54 -106.481481 0.6289 BFGS: 6 16:29:54 -106.505473 0.4980 BFGS: 7 16:29:54 -106.526616 0.3608 BFGS: 8 16:29:54 -106.544507 0.2539 BFGS: 9 16:29:54 -106.557532 0.2236 BFGS: 10 16:29:54 -106.562970 0.1818 BFGS: 11 16:29:54 -106.563762 0.1755 BFGS: 12 16:29:54 -106.566174 0.1515 BFGS: 13 16:29:54 -106.568218 0.1353 BFGS: 14 16:29:54 -106.572998 0.1606 BFGS: 15 16:29:54 -106.576755 0.1195 BFGS: 16 16:29:54 -106.578735 0.0699 BFGS: 17 16:29:54 -106.579135 0.0701 BFGS: 18 16:29:54 -106.579253 0.0654 BFGS: 19 16:29:54 -106.579403 0.0564 BFGS: 20 16:29:54 -106.579692 0.0358 BFGS: 21 16:29:54 -106.579979 0.0211 BFGS: 22 16:29:54 -106.580115 0.0084 BFGS: 23 16:29:54 -106.580136 0.0017 BFGS: 24 16:29:54 -106.580137 0.0003 BFGS: 25 16:29:54 -106.580137 0.0000 BFGS: 26 16:29:54 -106.580137 0.0000 BFGS: 27 16:29:54 -106.580137 0.0000 BFGS: 28 16:29:54 -106.580137 0.0000 BFGS: 29 16:29:54 -106.580137 0.0000 Minimization converged after 29 steps. Maximum force component: 2.504873618776809e-09 eV/Angstrom Maximum stress component: 1.7986534094735488e-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'] basis = [[0.25 0.25 0.16467568] [0.75 0.75 0.16467568] [0.75 0.25 0.83532432] [0.25 0.75 0.83532432] [0.75 0.75 0.83532432] [0.25 0.25 0.83532432] [0.25 0.75 0.16467568] [0.75 0.25 0.16467568] [1. 0.84411018 0.6834214 ] [1. 0.15588982 0.6834214 ] [1. 0.84411018 0.3165786 ] [1. 0.15588982 0.3165786 ] [0.5 0.34411018 0.6834214 ] [0.5 0.65588982 0.6834214 ] [0.5 0.34411018 0.3165786 ] [0.5 0.65588982 0.3165786 ]] cellpar = Cell([[4.8932903803925045, -5.164424353515033e-37, 0.0], [2.1868727383894828e-36, 5.460532357271921, 0.0], [0.0, 0.0, 4.368326435125124]]) forces = [[-1.50786152e-30 2.01918773e-30 -2.24413521e-09] [ 9.65031370e-31 -1.01850312e-67 -2.24413521e-09] [-4.82515685e-31 -1.31247203e-30 2.24413521e-09] [ 9.04716909e-31 5.38450062e-31 2.24413521e-09] [-8.62569204e-67 -2.15380025e-30 2.24413521e-09] [-1.02534583e-30 -3.36531289e-31 2.24413521e-09] [ 8.44402449e-31 -5.38450062e-31 -2.24413521e-09] [ 1.20628921e-31 -5.04796933e-31 -2.24413521e-09] [-2.41257842e-31 2.50487362e-09 8.59198402e-10] [-1.00316956e-45 -2.50487362e-09 8.59198402e-10] [-6.03144606e-32 2.50487362e-09 -8.59198402e-10] [ 3.01572303e-31 -2.50487362e-09 -8.59198402e-10] [-1.80943382e-31 2.50487362e-09 8.59198402e-10] [-1.00316956e-45 -2.50487362e-09 8.59198402e-10] [ 1.00316956e-45 2.50487362e-09 -8.59198402e-10] [ 2.41257842e-31 -2.50487362e-09 -8.59198402e-10]] stress = [-1.69698401e-10 1.69283381e-10 1.79865341e-10 0.00000000e+00 0.00000000e+00 -7.38081753e-33] energy per atom = -6.66125855871754 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:29:59 -107.521755 7.0320 BFGS: 1 16:29:59 -109.863484 1.6043 BFGS: 2 16:29:59 -110.028768 1.5525 BFGS: 3 16:29:59 -110.196569 1.4174 BFGS: 4 16:29:59 -110.274238 1.2672 BFGS: 5 16:29:59 -110.331005 1.1272 BFGS: 6 16:29:59 -110.385287 0.9927 BFGS: 7 16:29:59 -110.439386 0.8571 BFGS: 8 16:29:59 -110.492542 0.7179 BFGS: 9 16:29:59 -110.543147 0.5739 BFGS: 10 16:29:59 -110.589125 0.4322 BFGS: 11 16:29:59 -110.628038 0.3573 BFGS: 12 16:29:59 -110.657050 0.2728 BFGS: 13 16:29:59 -110.672515 0.1743 BFGS: 14 16:29:59 -110.674155 0.1428 BFGS: 15 16:29:59 -110.674940 0.1323 BFGS: 16 16:29:59 -110.676579 0.1152 BFGS: 17 16:29:59 -110.678231 0.0996 BFGS: 18 16:29:59 -110.681153 0.0990 BFGS: 19 16:29:59 -110.683774 0.0686 BFGS: 20 16:29:59 -110.685016 0.0280 BFGS: 21 16:29:59 -110.685225 0.0207 BFGS: 22 16:29:59 -110.685243 0.0214 BFGS: 23 16:29:59 -110.685254 0.0212 BFGS: 24 16:29:59 -110.685294 0.0205 BFGS: 25 16:29:59 -110.685386 0.0193 BFGS: 26 16:29:59 -110.685643 0.0339 BFGS: 27 16:29:59 -110.686267 0.0578 BFGS: 28 16:29:59 -110.686961 0.0737 BFGS: 29 16:29:59 -110.687731 0.0860 BFGS: 30 16:29:59 -110.688553 0.0966 BFGS: 31 16:29:59 -110.689408 0.1064 BFGS: 32 16:29:59 -110.690282 0.1158 BFGS: 33 16:29:59 -110.691169 0.1250 BFGS: 34 16:29:59 -110.692064 0.1340 BFGS: 35 16:29:59 -110.692964 0.1429 BFGS: 36 16:29:59 -110.693865 0.1518 BFGS: 37 16:29:59 -110.694765 0.1605 BFGS: 38 16:29:59 -110.695661 0.1691 BFGS: 39 16:29:59 -110.696550 0.1777 BFGS: 40 16:29:59 -110.697431 0.1861 BFGS: 41 16:29:59 -110.698306 0.1944 BFGS: 42 16:29:59 -110.699175 0.2025 BFGS: 43 16:29:59 -110.700036 0.2106 BFGS: 44 16:29:59 -110.700894 0.2185 BFGS: 45 16:29:59 -110.701747 0.2263 BFGS: 46 16:29:59 -110.702597 0.2339 BFGS: 47 16:29:59 -110.703443 0.2414 BFGS: 48 16:29:59 -110.704290 0.2485 BFGS: 49 16:29:59 -110.705141 0.2555 BFGS: 50 16:29:59 -110.706006 0.2621 BFGS: 51 16:29:59 -110.706882 0.2686 BFGS: 52 16:29:59 -110.707775 0.2749 BFGS: 53 16:29:59 -110.708690 0.2807 BFGS: 54 16:29:59 -110.709635 0.2862 BFGS: 55 16:29:59 -110.710610 0.2914 BFGS: 56 16:29:59 -110.711622 0.2961 BFGS: 57 16:29:59 -110.712680 0.3004 BFGS: 58 16:29:59 -110.713795 0.3041 BFGS: 59 16:29:59 -110.714978 0.3070 BFGS: 60 16:29:59 -110.716247 0.3091 BFGS: 61 16:29:59 -110.717617 0.3103 BFGS: 62 16:29:59 -110.719108 0.3104 BFGS: 63 16:29:59 -110.720735 0.3092 BFGS: 64 16:29:59 -110.722522 0.3066 BFGS: 65 16:29:59 -110.724494 0.3023 BFGS: 66 16:30:00 -110.726684 0.2960 BFGS: 67 16:30:00 -110.729128 0.2872 BFGS: 68 16:30:00 -110.731873 0.2754 BFGS: 69 16:30:00 -110.734946 0.2599 BFGS: 70 16:30:00 -110.738351 0.2399 BFGS: 71 16:30:00 -110.742121 0.2139 BFGS: 72 16:30:00 -110.746249 0.1792 BFGS: 73 16:30:00 -110.750649 0.1296 BFGS: 74 16:30:00 -110.754663 0.0431 BFGS: 75 16:30:00 -110.755245 0.0116 BFGS: 76 16:30:00 -110.755454 0.0104 BFGS: 77 16:30:00 -110.755543 0.0055 BFGS: 78 16:30:00 -110.755552 0.0017 BFGS: 79 16:30:00 -110.755552 0.0005 BFGS: 80 16:30:00 -110.755552 0.0001 BFGS: 81 16:30:00 -110.755552 0.0000 BFGS: 82 16:30:00 -110.755552 0.0000 BFGS: 83 16:30:00 -110.755552 0.0000 BFGS: 84 16:30:00 -110.755552 0.0000 BFGS: 85 16:30:00 -110.755552 0.0000 BFGS: 86 16:30:00 -110.755552 0.0000 Minimization converged after 86 steps. Maximum force component: 2.934746573144895e-09 eV/Angstrom Maximum stress component: 3.3156725221436914e-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'] basis = [[2.50000000e-01 2.50000000e-01 1.29218535e-01] [7.50000000e-01 7.50000000e-01 1.29218535e-01] [7.50000000e-01 2.50000000e-01 8.70781465e-01] [2.50000000e-01 7.50000000e-01 8.70781465e-01] [7.50000000e-01 7.50000000e-01 8.70781465e-01] [2.50000000e-01 2.50000000e-01 8.70781465e-01] [2.50000000e-01 7.50000000e-01 1.29218535e-01] [7.50000000e-01 2.50000000e-01 1.29218535e-01] [9.03851199e-17 1.36262227e-01 7.78480972e-01] [9.03851199e-17 8.63737773e-01 7.78480972e-01] [9.03851199e-17 1.36262227e-01 2.21519028e-01] [9.03851199e-17 8.63737773e-01 2.21519028e-01] [5.00000000e-01 6.36262227e-01 7.78480972e-01] [5.00000000e-01 3.63737773e-01 7.78480972e-01] [5.00000000e-01 6.36262227e-01 2.21519028e-01] [5.00000000e-01 3.63737773e-01 2.21519028e-01]] cellpar = Cell([[4.743220134967534, -1.229818370895964e-36, 0.0], [-3.8947890912707464e-36, 5.343434873461152, 0.0], [0.0, 0.0, 5.767958022266236]]) forces = [[ 7.95119947e-30 -2.10761344e-30 4.24290257e-10] [ 2.80630570e-30 -1.05380672e-30 4.24290257e-10] [ 3.50788212e-30 -9.09520906e-67 -4.24290257e-10] [-1.87087046e-30 -2.63451679e-30 -4.24290257e-10] [-8.88663471e-30 6.32284031e-30 -4.24290257e-10] [-9.35435232e-31 1.05380672e-30 -4.24290257e-10] [-1.87087046e-30 1.05380672e-30 4.24290257e-10] [ 6.08032901e-30 5.26903359e-31 4.24290257e-10] [ 1.02313229e-30 2.93474657e-09 2.53582412e-09] [-6.44938744e-31 -2.93474657e-09 2.53582412e-09] [-2.13911449e-45 2.93474657e-09 -2.53582412e-09] [-3.80020563e-31 -2.93474657e-09 -2.53582412e-09] [ 4.67717616e-31 2.93474657e-09 2.53582412e-09] [ 4.67717616e-31 -2.93474657e-09 2.53582412e-09] [ 2.33858808e-31 2.93474657e-09 -2.53582412e-09] [-4.67717616e-31 -2.93474657e-09 -2.53582412e-09]] stress = [ 3.31567252e-10 -3.94821839e-11 2.09675941e-10 0.00000000e+00 0.00000000e+00 -3.89060056e-33] energy per atom = -6.922222012483698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1