element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 16:30:22 -259.396229 0.240272 BFGS: 1 16:30:22 -259.407086 0.240616 BFGS: 2 16:30:22 -259.438829 0.236196 BFGS: 3 16:30:22 -259.446703 0.230962 BFGS: 4 16:30:22 -259.473910 0.199246 BFGS: 5 16:30:22 -259.480655 0.189470 BFGS: 6 16:30:22 -259.495208 0.168489 BFGS: 7 16:30:22 -259.509450 0.148476 BFGS: 8 16:30:22 -259.525506 0.134773 BFGS: 9 16:30:22 -259.539599 0.150839 BFGS: 10 16:30:22 -259.552671 0.135673 BFGS: 11 16:30:22 -259.565682 0.112417 BFGS: 12 16:30:22 -259.574662 0.076510 BFGS: 13 16:30:22 -259.578395 0.060422 BFGS: 14 16:30:22 -259.579815 0.047445 BFGS: 15 16:30:23 -259.581096 0.039347 BFGS: 16 16:30:23 -259.582632 0.042576 BFGS: 17 16:30:23 -259.584141 0.048487 BFGS: 18 16:30:23 -259.585317 0.036966 BFGS: 19 16:30:23 -259.586046 0.026281 BFGS: 20 16:30:23 -259.586449 0.022414 BFGS: 21 16:30:23 -259.586686 0.016199 BFGS: 22 16:30:23 -259.586842 0.016866 BFGS: 23 16:30:23 -259.586939 0.017076 BFGS: 24 16:30:23 -259.586989 0.018014 BFGS: 25 16:30:23 -259.587019 0.018666 BFGS: 26 16:30:23 -259.587053 0.019063 BFGS: 27 16:30:23 -259.587104 0.019064 BFGS: 28 16:30:23 -259.587175 0.018279 BFGS: 29 16:30:23 -259.587253 0.016603 BFGS: 30 16:30:23 -259.587321 0.014608 BFGS: 31 16:30:23 -259.587375 0.012947 BFGS: 32 16:30:23 -259.587422 0.011830 BFGS: 33 16:30:23 -259.587466 0.011260 BFGS: 34 16:30:23 -259.587508 0.011080 BFGS: 35 16:30:23 -259.587553 0.010982 BFGS: 36 16:30:23 -259.587613 0.010628 BFGS: 37 16:30:23 -259.587700 0.013175 BFGS: 38 16:30:23 -259.587825 0.017328 BFGS: 39 16:30:23 -259.587982 0.018381 BFGS: 40 16:30:23 -259.588127 0.013371 BFGS: 41 16:30:23 -259.588214 0.010580 BFGS: 42 16:30:24 -259.588251 0.008589 BFGS: 43 16:30:24 -259.588267 0.006292 BFGS: 44 16:30:25 -259.588279 0.007547 BFGS: 45 16:30:25 -259.588290 0.007084 BFGS: 46 16:30:25 -259.588298 0.004638 BFGS: 47 16:30:25 -259.588301 0.001844 BFGS: 48 16:30:25 -259.588302 0.001148 BFGS: 49 16:30:26 -259.588302 0.001081 BFGS: 50 16:30:26 -259.588302 0.000649 BFGS: 51 16:30:26 -259.588302 0.000213 BFGS: 52 16:30:26 -259.588302 0.000076 BFGS: 53 16:30:26 -259.588302 0.000035 BFGS: 54 16:30:26 -259.588302 0.000018 BFGS: 55 16:30:27 -259.588302 0.000006 BFGS: 56 16:30:27 -259.588302 0.000001 BFGS: 57 16:30:27 -259.588302 0.000001 BFGS: 58 16:30:27 -259.588302 0.000000 BFGS: 59 16:30:28 -259.588302 0.000000 BFGS: 60 16:30:28 -259.588302 0.000000 BFGS: 61 16:30:28 -259.588302 0.000000 BFGS: 62 16:30:28 -259.588302 0.000000 BFGS: 63 16:30:29 -259.588302 0.000000 BFGS: 64 16:30:29 -259.588302 0.000000 BFGS: 65 16:30:29 -259.588302 0.000000 Minimization converged after 65 steps. Maximum force component: 8.519200855824874e-09 eV/Angstrom Maximum stress component: 5.793554687673781e-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', '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 4.27618869e-01] [6.66666663e-01 3.33333337e-01 5.72381131e-01] [3.33333330e-01 6.66666670e-01 5.71919578e-01] [6.66666663e-01 3.33333337e-01 4.28080422e-01] [1.33698165e-01 8.66301835e-01 4.99837978e-01] [1.33698165e-01 2.67396339e-01 4.99837978e-01] [7.32603661e-01 8.66301835e-01 4.99837978e-01] [8.66301829e-01 1.33698171e-01 5.00162022e-01] [2.67396333e-01 1.33698171e-01 5.00162022e-01] [8.66301829e-01 7.32603667e-01 5.00162022e-01] [2.08090970e-01 7.91909030e-01 6.22551341e-01] [2.08090970e-01 4.16181949e-01 6.22551341e-01] [5.83818051e-01 7.91909030e-01 6.22551341e-01] [7.91909024e-01 2.08090976e-01 3.77448659e-01] [4.16181942e-01 2.08090976e-01 3.77448659e-01] [7.91909024e-01 5.83818058e-01 3.77448659e-01] [2.08023412e-01 7.91976588e-01 3.77093170e-01] [2.08023412e-01 4.16046835e-01 3.77093170e-01] [5.83953165e-01 7.91976588e-01 3.77093170e-01] [7.91976581e-01 2.08023419e-01 6.22906830e-01] [4.16046828e-01 2.08023419e-01 6.22906830e-01] [7.91976581e-01 5.83953172e-01 6.22906830e-01] [6.20313229e-01 4.13472858e-04 2.93609946e-01] [9.99586527e-01 6.19899766e-01 2.93609946e-01] [3.80100234e-01 3.79686771e-01 2.93609946e-01] [4.13466192e-04 6.20313236e-01 7.06390054e-01] [6.19899759e-01 9.99586534e-01 7.06390054e-01] [3.79686764e-01 3.80100241e-01 7.06390054e-01] [3.79686764e-01 9.99586534e-01 7.06390054e-01] [4.13466192e-04 3.80100241e-01 7.06390054e-01] [6.19899759e-01 6.20313236e-01 7.06390054e-01] [9.99586527e-01 3.79686771e-01 2.93609946e-01] [3.80100234e-01 4.13472858e-04 2.93609946e-01] [6.20313229e-01 6.19899766e-01 2.93609946e-01] [7.54772456e-01 7.55351336e-01 1.71602892e-01] [2.44648664e-01 9.99421130e-01 1.71602892e-01] [5.78869799e-04 2.45227544e-01 1.71602892e-01] [7.55351329e-01 7.54772463e-01 8.28397108e-01] [9.99421124e-01 2.44648671e-01 8.28397108e-01] [2.45227537e-01 5.78876466e-04 8.28397108e-01] [2.45227537e-01 2.44648671e-01 8.28397108e-01] [7.55351329e-01 5.78876466e-04 8.28397108e-01] [9.99421124e-01 7.54772463e-01 8.28397108e-01] [2.44648664e-01 2.45227544e-01 1.71602892e-01] [5.78869799e-04 7.55351336e-01 1.71602892e-01] [7.54772456e-01 9.99421130e-01 1.71602892e-01] [5.77690571e-01 9.10564039e-01 5.66852804e-02] [8.94359609e-02 6.67126542e-01 5.66852804e-02] [3.32873458e-01 4.22309429e-01 5.66852804e-02] [9.10564032e-01 5.77690577e-01 9.43314720e-01] [6.67126535e-01 8.94359675e-02 9.43314720e-01] [4.22309423e-01 3.32873465e-01 9.43314720e-01] [4.22309423e-01 8.94359675e-02 9.43314720e-01] [9.10564032e-01 3.32873465e-01 9.43314720e-01] [6.67126535e-01 5.77690577e-01 9.43314720e-01] [8.94359609e-02 4.22309429e-01 5.66852804e-02] [3.32873458e-01 9.10564039e-01 5.66852804e-02] [5.77690571e-01 6.67126542e-01 5.66852804e-02]] cellpar = Cell([[9.93093603222645, -5.30999410038318e-18, 3.710501738907506e-38], [-4.965468016113225, 8.60044288726635, -1.2486672595463861e-37], [1.3286521555207924e-36, -1.2267348843623128e-37, 16.055735939971296]]) forces = [[-2.61137573e-30 -4.18954833e-48 7.31083969e-10] [ 1.30568786e-30 -2.26151772e-30 -7.31083969e-10] [-8.16054915e-32 1.41344858e-31 4.58728630e-09] [-3.79609372e-46 3.50490576e-47 -4.58728630e-09] [-6.29658293e-10 3.63533385e-10 -2.82792351e-09] [-6.15837005e-26 -7.27066770e-10 -2.82792351e-09] [ 6.29658293e-10 3.63533385e-10 -2.82792351e-09] [ 6.29658293e-10 -3.63533385e-10 2.82792351e-09] [-6.29658293e-10 -3.63533385e-10 2.82792351e-09] [ 9.88491221e-27 7.27066770e-10 2.82792351e-09] [ 5.29382279e-09 -3.05639001e-09 -1.63198893e-09] [ 5.75221837e-25 6.11278003e-09 -1.63198893e-09] [-5.29382279e-09 -3.05639001e-09 -1.63198893e-09] [-5.29382279e-09 3.05639001e-09 1.63198893e-09] [ 5.29382279e-09 3.05639001e-09 1.63198893e-09] [-6.18044779e-26 -6.11278003e-09 1.63198893e-09] [-3.07059753e-09 1.77281031e-09 2.47973494e-10] [ 3.28291714e-25 -3.54562062e-09 2.47973494e-10] [ 3.07059753e-09 1.77281031e-09 2.47973494e-10] [ 3.07059753e-09 -1.77281031e-09 -2.47973494e-10] [-3.07059753e-09 -1.77281031e-09 -2.47973494e-10] [-7.15830345e-26 3.54562062e-09 -2.47973494e-10] [-2.32966759e-10 -2.78066850e-09 -5.74245855e-11] [ 2.52461294e-09 1.18857912e-09 -5.74245855e-11] [-2.29164618e-09 1.59208938e-09 -5.74245855e-11] [-2.29164618e-09 -1.59208938e-09 5.74245855e-11] [-2.32966759e-10 2.78066850e-09 5.74245855e-11] [ 2.52461294e-09 -1.18857912e-09 5.74245855e-11] [ 2.32966759e-10 2.78066850e-09 5.74245855e-11] [-2.52461294e-09 -1.18857912e-09 5.74245855e-11] [ 2.29164618e-09 -1.59208938e-09 5.74245855e-11] [ 2.29164618e-09 1.59208938e-09 -5.74245855e-11] [ 2.32966759e-10 -2.78066850e-09 -5.74245855e-11] [-2.52461294e-09 1.18857912e-09 -5.74245855e-11] [ 8.78428471e-10 -4.71601785e-09 -2.95013960e-09] [ 3.64497703e-09 3.11875030e-09 -2.95013960e-09] [-4.52340550e-09 1.59726755e-09 -2.95013960e-09] [-4.52340550e-09 -1.59726755e-09 2.95013960e-09] [ 8.78428471e-10 4.71601785e-09 2.95013960e-09] [ 3.64497703e-09 -3.11875030e-09 2.95013960e-09] [-8.78428471e-10 4.71601785e-09 2.95013960e-09] [-3.64497703e-09 -3.11875030e-09 2.95013960e-09] [ 4.52340550e-09 -1.59726755e-09 2.95013960e-09] [ 4.52340550e-09 1.59726755e-09 -2.95013960e-09] [-8.78428471e-10 -4.71601785e-09 -2.95013960e-09] [-3.64497703e-09 3.11875030e-09 -2.95013960e-09] [ 5.88549702e-09 6.43913253e-09 -7.11798120e-10] [-8.51920086e-09 1.87742367e-09 -7.11798120e-10] [ 2.63370384e-09 -8.31655619e-09 -7.11798120e-10] [ 2.63370384e-09 8.31655619e-09 7.11798120e-10] [ 5.88549702e-09 -6.43913253e-09 7.11798120e-10] [-8.51920086e-09 -1.87742367e-09 7.11798120e-10] [-5.88549702e-09 -6.43913253e-09 7.11798120e-10] [ 8.51920086e-09 -1.87742367e-09 7.11798120e-10] [-2.63370384e-09 8.31655619e-09 7.11798120e-10] [-2.63370384e-09 -8.31655619e-09 -7.11798120e-10] [-5.88549702e-09 6.43913253e-09 -7.11798120e-10] [ 8.51920086e-09 1.87742367e-09 -7.11798120e-10]] stress = [-2.09799448e-11 -2.09799448e-11 5.79355469e-11 3.80853667e-33 6.59657901e-33 -4.56605807e-27] energy per atom = -4.475660385927035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0