element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 15:57:35 -26.045514 9.207217 BFGS: 1 15:57:35 -30.300826 11.083582 BFGS: 2 15:57:35 -32.429592 11.922980 BFGS: 3 15:57:35 -34.643820 12.738612 BFGS: 4 15:57:35 -37.112971 13.737482 BFGS: 5 15:57:35 -40.005808 15.048319 BFGS: 6 15:57:35 -43.648919 16.878501 BFGS: 7 15:57:35 -48.838766 19.667081 BFGS: 8 15:57:35 -111.145235 14.419765 BFGS: 9 15:57:35 -116.504610 22.983643 BFGS: 10 15:57:35 -121.828841 30.134535 BFGS: 11 15:57:35 -126.797375 36.031510 BFGS: 12 15:57:35 -131.315734 40.893803 BFGS: 13 15:57:35 -135.392081 44.936011 BFGS: 14 15:57:35 -139.096012 48.361650 BFGS: 15 15:57:35 -142.559506 51.381676 BFGS: 16 15:57:35 -146.234385 54.460201 BFGS: 17 15:57:35 -149.746254 57.205645 BFGS: 18 15:57:35 -153.063667 59.605194 BFGS: 19 15:57:35 -156.213768 61.695415 BFGS: 20 15:57:35 -159.247722 63.521419 BFGS: 21 15:57:35 -162.217672 65.116454 BFGS: 22 15:57:35 -165.165360 66.496025 BFGS: 23 15:57:35 -168.120469 67.660736 BFGS: 24 15:57:35 -171.103073 68.601608 BFGS: 25 15:57:35 -174.126233 69.304799 BFGS: 26 15:57:35 -177.197584 69.755345 BFGS: 27 15:57:35 -180.320021 69.940392 BFGS: 28 15:57:35 -183.491903 69.852305 BFGS: 29 15:57:35 -186.707112 69.491753 BFGS: 30 15:57:35 -189.955274 68.870568 BFGS: 31 15:57:35 -193.222322 68.013911 BFGS: 32 15:57:35 -196.491548 66.961144 BFGS: 33 15:57:35 -199.745117 65.764819 BFGS: 34 15:57:35 -202.965917 64.487462 BFGS: 35 15:57:35 -206.139431 63.196327 BFGS: 36 15:57:35 -209.255290 61.956898 BFGS: 37 15:57:35 -212.308194 60.826351 BFGS: 38 15:57:35 -215.298017 59.848278 BFGS: 39 15:57:35 -218.229146 59.049699 BFGS: 40 15:57:35 -221.109275 58.440698 BFGS: 41 15:57:35 -223.947968 58.016395 BFGS: 42 15:57:35 -226.755298 57.760482 BFGS: 43 15:57:35 -229.540772 57.649357 BFGS: 44 15:57:35 -232.312648 57.656062 BFGS: 45 15:57:35 -235.077614 57.753464 BFGS: 46 15:57:35 -237.840759 57.916471 BFGS: 47 15:57:35 -240.606991 58.123361 BFGS: 48 15:57:35 -243.386734 58.356490 BFGS: 49 15:57:35 -246.187119 58.601661 BFGS: 50 15:57:35 -249.012757 58.847691 BFGS: 51 15:57:35 -251.866374 59.085876 BFGS: 52 15:57:35 -254.749325 59.309442 BFGS: 53 15:57:35 -257.661977 59.513032 BFGS: 54 15:57:35 -260.603995 59.692272 BFGS: 55 15:57:35 -263.574528 59.843416 BFGS: 56 15:57:35 -266.572344 59.963082 BFGS: 57 15:57:35 -269.595906 60.048052 BFGS: 58 15:57:35 -272.643415 60.095137 BFGS: 59 15:57:35 -275.712831 60.101078 BFGS: 60 15:57:35 -278.801883 60.062487 BFGS: 61 15:57:35 -281.908057 59.975796 BFGS: 62 15:57:36 -285.028594 59.837235 BFGS: 63 15:57:36 -288.160463 59.642799 BFGS: 64 15:57:36 -291.300341 59.388237 BFGS: 65 15:57:36 -294.444028 59.069125 BFGS: 66 15:57:36 -297.590292 58.680203 BFGS: 67 15:57:36 -300.737877 58.215589 BFGS: 68 15:57:36 -303.885307 57.668699 BFGS: 69 15:57:36 -307.030834 57.032132 BFGS: 70 15:57:36 -310.172368 56.297539 BFGS: 71 15:57:36 -313.307389 55.455460 BFGS: 72 15:57:36 -316.432842 54.495123 BFGS: 73 15:57:36 -319.544997 53.404214 BFGS: 74 15:57:36 -322.639285 52.168582 BFGS: 75 15:57:36 -325.710074 50.771881 BFGS: 76 15:57:36 -347.201425 57.902413 BFGS: 77 15:57:36 -350.695743 56.433104 BFGS: 78 15:57:36 -354.161807 54.764406 BFGS: 79 15:57:36 -357.590558 52.870906 BFGS: 80 15:57:36 -360.970484 50.722545 BFGS: 81 15:57:36 -364.286895 48.283522 BFGS: 82 15:57:36 -367.520945 45.510871 BFGS: 83 15:57:36 -370.648321 42.352595 BFGS: 84 15:57:36 -373.637440 38.745201 BFGS: 85 15:57:36 -376.446964 34.610392 BFGS: 86 15:57:36 -379.022307 29.850557 BFGS: 87 15:57:36 -381.290656 24.342525 BFGS: 88 15:57:36 -383.153730 17.928761 BFGS: 89 15:57:36 -384.477065 10.404708 BFGS: 90 15:57:36 -385.073763 1.500133 BFGS: 91 15:57:36 -385.085329 0.204700 BFGS: 92 15:57:36 -385.085544 0.015306 BFGS: 93 15:57:36 -385.085545 0.000974 BFGS: 94 15:57:36 -385.085545 0.000062 BFGS: 95 15:57:36 -385.085545 0.000004 BFGS: 96 15:57:36 -385.085545 0.000000 BFGS: 97 15:57:36 -385.085545 0.000000 BFGS: 98 15:57:36 -385.085545 0.000000 Minimization converged after 98 steps. Maximum force component: 4.0882130036394333e-10 eV/Angstrom Maximum stress component: 5.6956299694633954e-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'] basis = [[0.21598496 0.21598496 0.21598496] [0.78401504 0.78401504 0.21598496] [0.78401504 0.21598496 0.78401504] [0.21598496 0.78401504 0.78401504] [0.21598496 0.21598496 0.78401504] [0.78401504 0.78401504 0.78401504] [0.21598496 0.78401504 0.21598496] [0.78401504 0.21598496 0.21598496] [0.71598496 0.71598496 0.71598496] [0.28401504 0.28401504 0.71598496] [0.28401504 0.71598496 0.28401504] [0.71598496 0.28401504 0.28401504] [0.71598496 0.71598496 0.28401504] [0.28401504 0.28401504 0.28401504] [0.71598496 0.28401504 0.71598496] [0.28401504 0.71598496 0.71598496]] cellpar = Cell([[6.2501630940515005, 2.0826147079646917e-32, 2.894280000528165e-32], [1.8321872008767546e-32, 6.2501630940515005, 1.5617184662023823e-17], [-3.1938118065405777e-32, 1.5617184662023928e-17, 6.2501630940515005]]) forces = [[ 4.088213e-10 4.088213e-10 4.088213e-10] [-4.088213e-10 -4.088213e-10 4.088213e-10] [-4.088213e-10 4.088213e-10 -4.088213e-10] [ 4.088213e-10 -4.088213e-10 -4.088213e-10] [ 4.088213e-10 4.088213e-10 -4.088213e-10] [-4.088213e-10 -4.088213e-10 -4.088213e-10] [ 4.088213e-10 -4.088213e-10 4.088213e-10] [-4.088213e-10 4.088213e-10 4.088213e-10] [ 4.088213e-10 4.088213e-10 4.088213e-10] [-4.088213e-10 -4.088213e-10 4.088213e-10] [-4.088213e-10 4.088213e-10 -4.088213e-10] [ 4.088213e-10 -4.088213e-10 -4.088213e-10] [ 4.088213e-10 4.088213e-10 -4.088213e-10] [-4.088213e-10 -4.088213e-10 -4.088213e-10] [ 4.088213e-10 -4.088213e-10 4.088213e-10] [-4.088213e-10 4.088213e-10 4.088213e-10]] stress = [ 5.69562997e-12 5.69562997e-12 5.69562997e-12 -4.63729855e-30 4.03875705e-32 7.71497240e-49] energy per atom = -24.067846581809096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0