element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 16:48:16 -116.363020 1.479383 BFGS: 1 16:48:16 -116.521562 1.460553 BFGS: 2 16:48:16 -116.849245 1.428423 BFGS: 3 16:48:16 -117.125534 1.395183 BFGS: 4 16:48:16 -117.359832 1.357417 BFGS: 5 16:48:16 -117.561782 1.316074 BFGS: 6 16:48:16 -117.740026 1.271707 BFGS: 7 16:48:16 -117.901521 1.224776 BFGS: 8 16:48:16 -118.051494 1.175636 BFGS: 9 16:48:16 -118.193611 1.124546 BFGS: 10 16:48:16 -118.330272 1.071698 BFGS: 11 16:48:16 -118.462926 1.017228 BFGS: 12 16:48:16 -118.622557 1.549656 BFGS: 13 16:48:16 -118.864783 1.653145 BFGS: 14 16:48:16 -119.088387 1.098739 BFGS: 15 16:48:17 -119.252145 0.795608 BFGS: 16 16:48:17 -119.384720 0.689299 BFGS: 17 16:48:17 -119.499359 0.623340 BFGS: 18 16:48:17 -119.601675 0.556593 BFGS: 19 16:48:17 -119.694515 0.489047 BFGS: 20 16:48:18 -119.779236 0.451914 BFGS: 21 16:48:18 -119.855888 0.415501 BFGS: 22 16:48:18 -119.923804 0.378586 BFGS: 23 16:48:18 -119.982219 0.343712 BFGS: 24 16:48:18 -120.030325 0.314521 BFGS: 25 16:48:18 -120.067237 0.295852 BFGS: 26 16:48:18 -120.091968 0.292845 BFGS: 27 16:48:18 -120.103242 0.305559 BFGS: 28 16:48:18 -120.106461 0.299986 BFGS: 29 16:48:18 -120.115149 0.256573 BFGS: 30 16:48:18 -120.117368 0.231464 BFGS: 31 16:48:18 -120.120772 0.191265 BFGS: 32 16:48:18 -120.125295 0.149040 BFGS: 33 16:48:18 -120.131799 0.117803 BFGS: 34 16:48:18 -120.137043 0.112995 BFGS: 35 16:48:18 -120.140531 0.095905 BFGS: 36 16:48:19 -120.143168 0.097648 BFGS: 37 16:48:19 -120.146106 0.099285 BFGS: 38 16:48:19 -120.148679 0.082008 BFGS: 39 16:48:19 -120.150390 0.066035 BFGS: 40 16:48:19 -120.151860 0.058461 BFGS: 41 16:48:19 -120.154030 0.052089 BFGS: 42 16:48:19 -120.156943 0.049214 BFGS: 43 16:48:19 -120.159409 0.051723 BFGS: 44 16:48:20 -120.160513 0.040433 BFGS: 45 16:48:20 -120.160896 0.029618 BFGS: 46 16:48:20 -120.161178 0.030765 BFGS: 47 16:48:20 -120.161464 0.028358 BFGS: 48 16:48:20 -120.161636 0.021804 BFGS: 49 16:48:20 -120.161710 0.016562 BFGS: 50 16:48:20 -120.161752 0.014016 BFGS: 51 16:48:20 -120.161788 0.013224 BFGS: 52 16:48:20 -120.161817 0.013844 BFGS: 53 16:48:20 -120.161848 0.014860 BFGS: 54 16:48:20 -120.161898 0.015559 BFGS: 55 16:48:20 -120.161986 0.014571 BFGS: 56 16:48:20 -120.162097 0.011188 BFGS: 57 16:48:20 -120.162171 0.005404 BFGS: 58 16:48:20 -120.162189 0.001007 BFGS: 59 16:48:20 -120.162190 0.000162 BFGS: 60 16:48:20 -120.162190 0.000020 BFGS: 61 16:48:21 -120.162190 0.000005 BFGS: 62 16:48:21 -120.162190 0.000003 BFGS: 63 16:48:21 -120.162190 0.000001 BFGS: 64 16:48:21 -120.162190 0.000000 BFGS: 65 16:48:21 -120.162190 0.000000 BFGS: 66 16:48:21 -120.162190 0.000000 BFGS: 67 16:48:21 -120.162190 0.000000 Minimization converged after 67 steps. Maximum force component: 2.7683414831336517e-09 eV/Angstrom Maximum stress component: 9.021547472514678e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.00708830e-01 4.00708830e-01 6.81534121e-34] [5.99291170e-01 5.99291170e-01 0.00000000e+00] [9.92911704e-02 9.00708830e-01 5.00000000e-01] [9.00708830e-01 9.92911704e-02 5.00000000e-01] [4.72031145e-01 1.33131783e-01 0.00000000e+00] [5.27968855e-01 8.66868217e-01 4.77073885e-33] [3.66868217e-01 9.72031145e-01 5.00000000e-01] [6.33131783e-01 2.79688553e-02 5.00000000e-01] [2.79688553e-02 6.33131783e-01 5.00000000e-01] [9.72031145e-01 3.66868217e-01 5.00000000e-01] [1.33131783e-01 4.72031145e-01 0.00000000e+00] [8.66868217e-01 5.27968855e-01 6.81534121e-33] [7.56487426e-01 5.11634968e-02 5.38837914e-33] [2.43512574e-01 9.48836503e-01 0.00000000e+00] [4.48836503e-01 2.56487426e-01 5.00000000e-01] [5.51163497e-01 7.43512574e-01 5.00000000e-01] [7.43512574e-01 5.51163497e-01 5.00000000e-01] [2.56487426e-01 4.48836503e-01 5.00000000e-01] [5.11634968e-02 7.56487426e-01 2.38536942e-33] [9.48836503e-01 2.43512574e-01 0.00000000e+00] [1.95174028e-01 1.95174028e-01 2.52639790e-01] [8.04825972e-01 8.04825972e-01 2.52639790e-01] [3.04825972e-01 6.95174028e-01 7.52639790e-01] [6.95174028e-01 3.04825972e-01 7.52639790e-01] [3.04825972e-01 6.95174028e-01 2.47360210e-01] [6.95174028e-01 3.04825972e-01 2.47360210e-01] [1.95174028e-01 1.95174028e-01 7.47360210e-01] [8.04825972e-01 8.04825972e-01 7.47360210e-01]] cellpar = Cell([[8.428376127291465, -1.3951416219225573e-36, -1.5982395819250164e-32], [7.658424549812745e-36, 8.428376127291461, -1.3501210814793228e-17], [-2.9417958102738366e-32, -7.153345505080393e-18, 4.521399319458452]]) forces = [[-8.95925316e-10 -8.95925316e-10 1.43510525e-27] [ 8.95925316e-10 8.95925316e-10 -1.43518885e-27] [ 8.95925316e-10 -8.95925316e-10 1.43521671e-27] [-8.95925316e-10 8.95925316e-10 -1.43510525e-27] [-2.71933331e-10 2.76834148e-09 -4.43448319e-27] [ 2.71933331e-10 -2.76834148e-09 4.43456679e-27] [-2.76834148e-09 -2.71933331e-10 4.35575526e-28] [ 2.76834148e-09 2.71933331e-10 -4.35631257e-28] [ 2.71933331e-10 2.76834148e-09 -4.43459465e-27] [-2.71933331e-10 -2.76834148e-09 4.43448319e-27] [ 2.76834148e-09 -2.71933331e-10 4.35659122e-28] [-2.76834148e-09 2.71933331e-10 -4.35603391e-28] [ 3.79324677e-10 5.02771604e-10 -8.05377610e-28] [-3.79324677e-10 -5.02771604e-10 8.05489071e-28] [-5.02771604e-10 3.79324677e-10 -6.07686708e-28] [ 5.02771604e-10 -3.79324677e-10 6.07630978e-28] [-3.79324677e-10 5.02771604e-10 -8.05433340e-28] [ 3.79324677e-10 -5.02771604e-10 8.05377610e-28] [ 5.02771604e-10 3.79324677e-10 -6.07630978e-28] [-5.02771604e-10 -3.79324677e-10 6.07686708e-28] [ 9.42151441e-11 9.42151441e-11 1.40764140e-10] [-9.42151441e-11 -9.42151441e-11 1.40764140e-10] [-9.42151441e-11 9.42151441e-11 1.40764140e-10] [ 9.42151441e-11 -9.42151441e-11 1.40764140e-10] [-9.42151441e-11 9.42151441e-11 -1.40764140e-10] [ 9.42151441e-11 -9.42151441e-11 -1.40764140e-10] [ 9.42151441e-11 9.42151441e-11 -1.40764140e-10] [-9.42151441e-11 -9.42151441e-11 -1.40764140e-10]] stress = [-3.78699837e-11 -3.78699837e-11 9.02154747e-11 7.74255476e-27 -1.61723709e-34 -3.92670601e-51] energy per atom = -4.291506798322611 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0