element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:16:30 -181.717159 0.2684 BFGS: 1 15:16:30 -181.723613 0.2675 BFGS: 2 15:16:30 -181.739988 0.2579 BFGS: 3 15:16:31 -181.746739 0.2486 BFGS: 4 15:16:31 -181.771843 0.2070 BFGS: 5 15:16:31 -181.793203 0.1728 BFGS: 6 15:16:31 -181.811091 0.1536 BFGS: 7 15:16:31 -181.824786 0.1474 BFGS: 8 15:16:31 -181.833928 0.1262 BFGS: 9 15:16:31 -181.841335 0.1604 BFGS: 10 15:16:31 -181.848292 0.1279 BFGS: 11 15:16:31 -181.850740 0.0609 BFGS: 12 15:16:31 -181.851444 0.0349 BFGS: 13 15:16:31 -181.851691 0.0234 BFGS: 14 15:16:31 -181.851901 0.0138 BFGS: 15 15:16:31 -181.852053 0.0150 BFGS: 16 15:16:31 -181.852151 0.0132 BFGS: 17 15:16:31 -181.852205 0.0089 BFGS: 18 15:16:32 -181.852234 0.0054 BFGS: 19 15:16:32 -181.852247 0.0048 BFGS: 20 15:16:32 -181.852253 0.0047 BFGS: 21 15:16:32 -181.852255 0.0046 BFGS: 22 15:16:32 -181.852257 0.0046 BFGS: 23 15:16:32 -181.852259 0.0047 BFGS: 24 15:16:32 -181.852261 0.0048 BFGS: 25 15:16:32 -181.852264 0.0049 BFGS: 26 15:16:33 -181.852269 0.0048 BFGS: 27 15:16:33 -181.852280 0.0063 BFGS: 28 15:16:33 -181.852297 0.0085 BFGS: 29 15:16:33 -181.852317 0.0080 BFGS: 30 15:16:33 -181.852331 0.0041 BFGS: 31 15:16:33 -181.852336 0.0015 BFGS: 32 15:16:33 -181.852337 0.0007 BFGS: 33 15:16:34 -181.852337 0.0004 BFGS: 34 15:16:34 -181.852337 0.0002 BFGS: 35 15:16:34 -181.852337 0.0000 BFGS: 36 15:16:34 -181.852337 0.0000 BFGS: 37 15:16:34 -181.852337 0.0000 BFGS: 38 15:16:34 -181.852337 0.0000 BFGS: 39 15:16:35 -181.852337 0.0000 BFGS: 40 15:16:35 -181.852337 0.0000 Minimization converged after 40 steps. Maximum force component: 2.086853704739637e-09 eV/Angstrom Maximum stress component: 2.153308589765776e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.12739464e-01] [6.66666663e-01 3.33333337e-01 6.12739464e-01] [6.66666663e-01 3.33333337e-01 3.87260536e-01] [3.33333330e-01 6.66666670e-01 3.87260536e-01] [7.59430441e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.59430447e-01 0.00000000e+00] [2.40569553e-01 2.40569559e-01 1.29772856e-36] [2.40569553e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.40569559e-01 1.65922768e-36] [7.59430441e-01 7.59430447e-01 4.32947350e-36] [8.67383731e-01 7.34767473e-01 5.00000000e-01] [2.65232527e-01 1.32616269e-01 5.00000000e-01] [8.67383731e-01 1.32616269e-01 5.00000000e-01] [1.32616262e-01 2.65232534e-01 5.00000000e-01] [7.34767466e-01 8.67383738e-01 5.00000000e-01] [1.32616262e-01 8.67383738e-01 5.00000000e-01] [3.80646240e-01 3.33333361e-09 8.14322527e-01] [9.99999997e-01 3.80646246e-01 8.14322527e-01] [6.19353754e-01 6.19353760e-01 8.14322527e-01] [6.19353754e-01 3.33333361e-09 8.14322527e-01] [9.99999997e-01 6.19353760e-01 8.14322527e-01] [3.80646240e-01 3.80646246e-01 8.14322527e-01] [9.99999997e-01 3.80646246e-01 1.85677473e-01] [3.80646240e-01 3.33333361e-09 1.85677473e-01] [6.19353754e-01 6.19353760e-01 1.85677473e-01] [9.99999997e-01 6.19353760e-01 1.85677473e-01] [6.19353754e-01 3.33333361e-09 1.85677473e-01] [3.80646240e-01 3.80646246e-01 1.85677473e-01] [7.91000492e-01 5.82000994e-01 6.87916389e-01] [4.17999006e-01 2.08999508e-01 6.87916389e-01] [7.91000492e-01 2.08999508e-01 6.87916389e-01] [2.08999501e-01 4.17999013e-01 6.87916389e-01] [5.82000987e-01 7.91000499e-01 6.87916389e-01] [2.08999501e-01 7.91000499e-01 6.87916389e-01] [5.82000987e-01 7.91000499e-01 3.12083611e-01] [2.08999501e-01 4.17999013e-01 3.12083611e-01] [2.08999501e-01 7.91000499e-01 3.12083611e-01] [4.17999006e-01 2.08999508e-01 3.12083611e-01] [7.91000492e-01 5.82000994e-01 3.12083611e-01] [7.91000492e-01 2.08999508e-01 3.12083611e-01]] cellpar = Cell([[10.135533212144818, 5.306865705216565e-18, -1.9219498572128473e-37], [-5.067766606072409, 8.777629242618307, 1.8854447468671573e-37], [-1.1961177115392715e-36, -4.328630354544215e-36, 10.300390776786891]]) forces = [[-8.32867282e-31 8.65541069e-31 8.39801953e-10] [ 1.33258765e-30 -3.52220165e-46 8.39801953e-10] [-1.66573456e-31 -8.65541069e-31 -8.39801953e-10] [-1.66573456e-31 -8.65541069e-31 -8.39801953e-10] [-6.02288217e-10 -3.15352199e-28 1.14208866e-47] [ 3.01144109e-10 -5.21596896e-10 -1.12039607e-47] [ 3.01144109e-10 5.21596896e-10 -2.16925912e-49] [ 6.02288217e-10 3.15280070e-28 -1.14208866e-47] [-3.01144109e-10 5.21596896e-10 1.12039607e-47] [-3.01144109e-10 -5.21596896e-10 2.16925912e-49] [ 5.62168799e-26 2.08685370e-09 2.19789787e-47] [-1.80726832e-09 -1.04342685e-09 -1.69282825e-31] [ 1.80726832e-09 -1.04342685e-09 -4.52598037e-47] [-2.63012033e-25 -2.08685370e-09 1.69282825e-31] [ 1.80726832e-09 1.04342685e-09 -1.69282825e-31] [-1.80726832e-09 1.04342685e-09 1.69282825e-31] [-9.48967645e-10 -4.97158658e-28 -5.97620106e-10] [ 4.74483822e-10 -8.21830088e-10 -5.97620106e-10] [ 4.74483822e-10 8.21830088e-10 -5.97620106e-10] [ 9.48967645e-10 4.96870144e-28 -5.97620106e-10] [-4.74483822e-10 8.21830088e-10 -5.97620106e-10] [-4.74483822e-10 -8.21830088e-10 -5.97620106e-10] [ 4.74483822e-10 -8.21830088e-10 5.97620106e-10] [-9.48967645e-10 -4.96870144e-28 5.97620106e-10] [ 4.74483822e-10 8.21830088e-10 5.97620106e-10] [-4.74483822e-10 8.21830088e-10 5.97620106e-10] [ 9.48967645e-10 4.97014401e-28 5.97620106e-10] [-4.74483822e-10 -8.21830088e-10 5.97620106e-10] [ 3.52133605e-27 1.87153031e-10 1.76482947e-09] [-1.62079279e-10 -9.35765153e-11 1.76482947e-09] [ 1.62079279e-10 -9.35765153e-11 1.76482947e-09] [-1.98961731e-26 -1.87153031e-10 1.76482947e-09] [ 1.62079279e-10 9.35765153e-11 1.76482947e-09] [-1.62079279e-10 9.35765153e-11 1.76482947e-09] [ 1.62079279e-10 9.35765153e-11 -1.76482947e-09] [ 1.28535010e-26 -1.87153031e-10 -1.76482947e-09] [-1.62079279e-10 9.35765153e-11 -1.76482947e-09] [-1.62079279e-10 -9.35765153e-11 -1.76482947e-09] [ 3.52133605e-27 1.87153031e-10 -1.76482947e-09] [ 1.62079279e-10 -9.35765153e-11 -1.76482947e-09]] stress = [2.15330859e-11 2.15330859e-11 1.35829932e-11 1.09063521e-33 6.29678529e-34 7.89008146e-27] energy per atom = -4.546308419774054 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0