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 17:44:13 -26.045514 9.2072 BFGS: 1 17:44:13 -30.300826 11.0836 BFGS: 2 17:44:13 -32.429592 11.9230 BFGS: 3 17:44:13 -34.643820 12.7386 BFGS: 4 17:44:13 -37.112971 13.7375 BFGS: 5 17:44:13 -40.005808 15.0483 BFGS: 6 17:44:13 -43.648919 16.8785 BFGS: 7 17:44:13 -48.838766 19.6671 BFGS: 8 17:44:13 -111.145235 14.4198 BFGS: 9 17:44:13 -116.504610 22.9836 BFGS: 10 17:44:13 -121.828841 30.1345 BFGS: 11 17:44:13 -126.797375 36.0315 BFGS: 12 17:44:13 -131.315734 40.8938 BFGS: 13 17:44:13 -135.392081 44.9360 BFGS: 14 17:44:13 -139.096012 48.3616 BFGS: 15 17:44:13 -142.559506 51.3817 BFGS: 16 17:44:13 -146.234385 54.4602 BFGS: 17 17:44:13 -149.746254 57.2056 BFGS: 18 17:44:13 -153.063667 59.6052 BFGS: 19 17:44:13 -156.213768 61.6954 BFGS: 20 17:44:13 -159.247722 63.5214 BFGS: 21 17:44:13 -162.217672 65.1165 BFGS: 22 17:44:13 -165.165360 66.4960 BFGS: 23 17:44:13 -168.120469 67.6607 BFGS: 24 17:44:13 -171.103073 68.6016 BFGS: 25 17:44:13 -174.126233 69.3048 BFGS: 26 17:44:13 -177.197584 69.7553 BFGS: 27 17:44:13 -180.320021 69.9404 BFGS: 28 17:44:13 -183.491903 69.8523 BFGS: 29 17:44:13 -186.707112 69.4918 BFGS: 30 17:44:13 -189.955274 68.8706 BFGS: 31 17:44:13 -193.222322 68.0139 BFGS: 32 17:44:13 -196.491548 66.9611 BFGS: 33 17:44:14 -199.745117 65.7648 BFGS: 34 17:44:14 -202.965917 64.4875 BFGS: 35 17:44:14 -206.139431 63.1963 BFGS: 36 17:44:14 -209.255290 61.9569 BFGS: 37 17:44:14 -212.308194 60.8264 BFGS: 38 17:44:14 -215.298017 59.8483 BFGS: 39 17:44:14 -218.229146 59.0497 BFGS: 40 17:44:14 -221.109275 58.4407 BFGS: 41 17:44:14 -223.947968 58.0164 BFGS: 42 17:44:14 -226.755298 57.7605 BFGS: 43 17:44:14 -229.540772 57.6494 BFGS: 44 17:44:14 -232.312648 57.6561 BFGS: 45 17:44:14 -235.077614 57.7535 BFGS: 46 17:44:14 -237.840759 57.9165 BFGS: 47 17:44:14 -240.606991 58.1234 BFGS: 48 17:44:14 -243.386734 58.3565 BFGS: 49 17:44:14 -246.187119 58.6017 BFGS: 50 17:44:14 -249.012757 58.8477 BFGS: 51 17:44:14 -251.866374 59.0859 BFGS: 52 17:44:14 -254.749325 59.3094 BFGS: 53 17:44:14 -257.661977 59.5130 BFGS: 54 17:44:14 -260.603995 59.6923 BFGS: 55 17:44:14 -263.574528 59.8434 BFGS: 56 17:44:14 -266.572344 59.9631 BFGS: 57 17:44:14 -269.595906 60.0481 BFGS: 58 17:44:14 -272.643415 60.0951 BFGS: 59 17:44:14 -275.712831 60.1011 BFGS: 60 17:44:14 -278.801883 60.0625 BFGS: 61 17:44:14 -281.908057 59.9758 BFGS: 62 17:44:14 -285.028594 59.8372 BFGS: 63 17:44:14 -288.160463 59.6428 BFGS: 64 17:44:14 -291.300341 59.3882 BFGS: 65 17:44:14 -294.444028 59.0691 BFGS: 66 17:44:14 -297.590292 58.6802 BFGS: 67 17:44:14 -300.737877 58.2156 BFGS: 68 17:44:14 -303.885307 57.6687 BFGS: 69 17:44:14 -307.030834 57.0321 BFGS: 70 17:44:14 -310.172368 56.2975 BFGS: 71 17:44:14 -313.307389 55.4555 BFGS: 72 17:44:14 -316.432842 54.4951 BFGS: 73 17:44:14 -319.544997 53.4042 BFGS: 74 17:44:14 -322.639285 52.1686 BFGS: 75 17:44:14 -325.710074 50.7719 BFGS: 76 17:44:14 -347.201425 57.9024 BFGS: 77 17:44:14 -350.695743 56.4331 BFGS: 78 17:44:14 -354.161807 54.7644 BFGS: 79 17:44:14 -357.590558 52.8709 BFGS: 80 17:44:14 -360.970484 50.7225 BFGS: 81 17:44:14 -364.286895 48.2835 BFGS: 82 17:44:14 -367.520945 45.5109 BFGS: 83 17:44:14 -370.648321 42.3526 BFGS: 84 17:44:14 -373.637440 38.7452 BFGS: 85 17:44:14 -376.446964 34.6104 BFGS: 86 17:44:14 -379.022307 29.8506 BFGS: 87 17:44:14 -381.290656 24.3425 BFGS: 88 17:44:14 -383.153730 17.9288 BFGS: 89 17:44:14 -384.477065 10.4047 BFGS: 90 17:44:14 -385.073763 1.5001 BFGS: 91 17:44:14 -385.085329 0.2047 BFGS: 92 17:44:14 -385.085544 0.0153 BFGS: 93 17:44:14 -385.085545 0.0010 BFGS: 94 17:44:14 -385.085545 0.0001 BFGS: 95 17:44:14 -385.085545 0.0000 BFGS: 96 17:44:14 -385.085545 0.0000 BFGS: 97 17:44:14 -385.085545 0.0000 BFGS: 98 17:44:14 -385.085545 0.0000 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