element(s): ['H', 'V'] AFLOW prototype label: AB2_tI24_141_c_h Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9333', '1.1441356', '0.50236441', '0.26726221'] model name: MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25236441 0.39226221]] spacegroup = 141 cell = [[5.9333, 0, 0], [0, 5.9333, 0], [0, 0, 6.7885]] ========================================= Step Time Energy fmax BFGS: 0 13:46:12 -105.561488 2.4683 BFGS: 1 13:46:12 -106.869953 2.0852 BFGS: 2 13:46:12 -108.342981 1.5012 BFGS: 3 13:46:12 -109.328504 0.8630 BFGS: 4 13:46:12 -109.783349 0.5873 BFGS: 5 13:46:12 -109.836167 0.5290 BFGS: 6 13:46:12 -109.890244 0.4874 BFGS: 7 13:46:12 -110.012043 0.4731 BFGS: 8 13:46:12 -110.136084 0.5357 BFGS: 9 13:46:12 -110.262595 0.5724 BFGS: 10 13:46:12 -110.390278 0.5882 BFGS: 11 13:46:12 -110.517670 0.5861 BFGS: 12 13:46:12 -110.642912 0.5687 BFGS: 13 13:46:12 -110.763620 0.5382 BFGS: 14 13:46:12 -110.876901 0.4937 BFGS: 15 13:46:12 -110.978348 0.4281 BFGS: 16 13:46:13 -111.061028 0.3260 BFGS: 17 13:46:13 -111.111344 0.2632 BFGS: 18 13:46:13 -111.122407 0.2524 BFGS: 19 13:46:13 -111.130648 0.2091 BFGS: 20 13:46:13 -111.133313 0.1985 BFGS: 21 13:46:13 -111.149485 0.1476 BFGS: 22 13:46:13 -111.165637 0.1395 BFGS: 23 13:46:13 -111.182204 0.1413 BFGS: 24 13:46:13 -111.197909 0.1469 BFGS: 25 13:46:13 -111.210847 0.1639 BFGS: 26 13:46:13 -111.218766 0.1753 BFGS: 27 13:46:13 -111.220232 0.1743 BFGS: 28 13:46:13 -111.220950 0.1693 BFGS: 29 13:46:13 -111.222843 0.1533 BFGS: 30 13:46:13 -111.225629 0.1341 BFGS: 31 13:46:13 -111.230620 0.1097 BFGS: 32 13:46:13 -111.235907 0.0976 BFGS: 33 13:46:13 -111.241499 0.1019 BFGS: 34 13:46:13 -111.247257 0.1020 BFGS: 35 13:46:13 -111.253025 0.0990 BFGS: 36 13:46:13 -111.258648 0.0934 BFGS: 37 13:46:13 -111.263982 0.0859 BFGS: 38 13:46:13 -111.268890 0.0766 BFGS: 39 13:46:13 -111.273250 0.0659 BFGS: 40 13:46:13 -111.276950 0.0538 BFGS: 41 13:46:13 -111.279884 0.0405 BFGS: 42 13:46:13 -111.281943 0.0257 BFGS: 43 13:46:13 -111.283002 0.0092 BFGS: 44 13:46:13 -111.283110 0.0028 BFGS: 45 13:46:13 -111.283115 0.0016 BFGS: 46 13:46:13 -111.283118 0.0000 BFGS: 47 13:46:13 -111.283118 0.0000 BFGS: 48 13:46:13 -111.283118 0.0000 BFGS: 49 13:46:13 -111.283118 0.0000 BFGS: 50 13:46:13 -111.283118 0.0000 BFGS: 51 13:46:13 -111.283118 0.0000 Minimization converged after 51 steps. Maximum force component: 9.511805992368574e-10 eV/Angstrom Maximum stress component: 5.875475993397332e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[5.90599822e-34 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 1.61562925e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 2.86583616e-01 4.52927550e-01] [5.00000000e-01 2.13416384e-01 9.52927550e-01] [7.13416384e-01 5.00000000e-01 7.02927550e-01] [7.86583616e-01 5.53743897e-33 2.02927550e-01] [5.00000000e-01 2.86583616e-01 2.97072450e-01] [0.00000000e+00 2.13416384e-01 7.97072450e-01] [7.86583616e-01 5.00000000e-01 4.70724501e-02] [7.13416384e-01 2.01953657e-32 5.47072450e-01] [2.86583616e-01 1.56351218e-33 5.47072450e-01] [2.13416384e-01 5.00000000e-01 4.70724501e-02] [2.13416384e-01 1.30292682e-32 2.02927550e-01] [2.86583616e-01 5.00000000e-01 7.02927550e-01] [5.00000000e-01 7.86583616e-01 9.52927550e-01] [0.00000000e+00 7.13416384e-01 4.52927550e-01] [2.81880817e-33 7.86583616e-01 7.97072450e-01] [5.00000000e-01 7.13416384e-01 2.97072450e-01]] cellpar = Cell([[5.912626618575455, -3.9130367247775505e-36, 2.522916376206559e-38], [7.988874311666214e-37, 5.912626618575454, 7.486012201873808e-18], [-6.723625612518872e-37, 8.808215238816212e-18, 6.571046755970265]]) forces = [[ 2.12423719e-68 7.28787498e-32 -1.11367306e-31] [ 7.67769953e-69 6.83238279e-32 1.51864509e-32] [ 1.45757500e-31 -9.64638029e-68 6.21946905e-70] [-1.01338299e-68 -1.36647656e-32 8.09944046e-32] [-1.45757500e-31 2.73295312e-32 3.46020842e-50] [ 1.89143260e-68 1.09318125e-31 -4.04972023e-32] [ 2.12423719e-68 7.28787498e-32 -1.11367306e-31] [ 1.01547681e-68 7.51562107e-32 9.51557314e-50] [-3.64393749e-32 1.93614618e-10 9.51180599e-10] [-7.28787498e-32 -1.93614618e-10 9.51180599e-10] [-1.93614618e-10 1.27510918e-27 9.51180599e-10] [ 1.93614618e-10 1.27501808e-27 9.51180599e-10] [ 7.28787498e-32 1.93614618e-10 -9.51180599e-10] [ 1.82196874e-32 -1.93614618e-10 -9.51180599e-10] [ 1.93614618e-10 -1.27502264e-27 -9.51180599e-10] [-1.93614618e-10 -1.27501808e-27 -9.51180599e-10] [ 1.93614618e-10 -1.27505452e-27 -9.51180599e-10] [-1.93614618e-10 -1.27502719e-27 -9.51180599e-10] [-1.93614618e-10 1.27509096e-27 9.51180599e-10] [ 1.93614618e-10 1.27499986e-27 9.51180599e-10] [-7.28787498e-32 1.93614618e-10 9.51180599e-10] [ 6.37689061e-32 -1.93614618e-10 9.51180599e-10] [ 5.46590623e-32 1.93614618e-10 -9.51180599e-10] [ 7.11663554e-47 -1.93614618e-10 -9.51180599e-10]] stress = [ 5.87547599e-11 5.87547599e-11 -1.91246019e-11 2.65656729e-27 3.96565986e-35 -4.16007339e-51] energy per atom = -4.636796585819321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0