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_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_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 15:35:52 -257.115099 0.3897 BFGS: 1 15:35:52 -257.130656 0.3884 BFGS: 2 15:35:52 -257.204518 0.3763 BFGS: 3 15:35:52 -257.219362 0.3686 BFGS: 4 15:35:52 -257.246892 0.3496 BFGS: 5 15:35:52 -257.276183 0.3274 BFGS: 6 15:35:52 -257.306592 0.3034 BFGS: 7 15:35:52 -257.336041 0.2784 BFGS: 8 15:35:52 -257.363232 0.2530 BFGS: 9 15:35:52 -257.388141 0.2277 BFGS: 10 15:35:53 -257.411317 0.2361 BFGS: 11 15:35:53 -257.433277 0.2440 BFGS: 12 15:35:53 -257.454294 0.2384 BFGS: 13 15:35:53 -257.474401 0.2207 BFGS: 14 15:35:54 -257.493439 0.1924 BFGS: 15 15:35:54 -257.511100 0.1603 BFGS: 16 15:35:55 -257.526945 0.1518 BFGS: 17 15:35:55 -257.540369 0.1310 BFGS: 18 15:35:55 -257.550425 0.1202 BFGS: 19 15:35:55 -257.554380 0.1272 BFGS: 20 15:35:56 -257.558343 0.1251 BFGS: 21 15:35:56 -257.560164 0.1181 BFGS: 22 15:35:56 -257.561704 0.1117 BFGS: 23 15:35:56 -257.563586 0.1077 BFGS: 24 15:35:57 -257.566240 0.1078 BFGS: 25 15:35:57 -257.569489 0.1126 BFGS: 26 15:35:58 -257.573378 0.1196 BFGS: 27 15:35:58 -257.577693 0.1242 BFGS: 28 15:35:58 -257.581622 0.1218 BFGS: 29 15:35:58 -257.584325 0.1134 BFGS: 30 15:35:58 -257.586273 0.1040 BFGS: 31 15:35:58 -257.588465 0.0948 BFGS: 32 15:35:59 -257.591647 0.0858 BFGS: 33 15:35:59 -257.596001 0.0792 BFGS: 34 15:35:59 -257.600352 0.0838 BFGS: 35 15:35:59 -257.604404 0.0770 BFGS: 36 15:35:59 -257.608550 0.0753 BFGS: 37 15:35:59 -257.612243 0.0701 BFGS: 38 15:35:59 -257.615784 0.0930 BFGS: 39 15:35:59 -257.619290 0.1046 BFGS: 40 15:35:59 -257.622686 0.1047 BFGS: 41 15:35:59 -257.625817 0.0931 BFGS: 42 15:35:59 -257.628562 0.0689 BFGS: 43 15:36:00 -257.630671 0.0764 BFGS: 44 15:36:00 -257.632812 0.0771 BFGS: 45 15:36:00 -257.634898 0.0598 BFGS: 46 15:36:00 -257.636483 0.0437 BFGS: 47 15:36:00 -257.637709 0.0247 BFGS: 48 15:36:00 -257.638312 0.0243 BFGS: 49 15:36:00 -257.638725 0.0242 BFGS: 50 15:36:00 -257.639003 0.0205 BFGS: 51 15:36:01 -257.639250 0.0139 BFGS: 52 15:36:01 -257.639390 0.0059 BFGS: 53 15:36:01 -257.639436 0.0059 BFGS: 54 15:36:01 -257.639444 0.0031 BFGS: 55 15:36:01 -257.639446 0.0016 BFGS: 56 15:36:02 -257.639447 0.0021 BFGS: 57 15:36:02 -257.639448 0.0019 BFGS: 58 15:36:02 -257.639449 0.0011 BFGS: 59 15:36:03 -257.639450 0.0008 BFGS: 60 15:36:03 -257.639450 0.0008 BFGS: 61 15:36:03 -257.639450 0.0010 BFGS: 62 15:36:03 -257.639451 0.0008 BFGS: 63 15:36:03 -257.639451 0.0003 BFGS: 64 15:36:04 -257.639451 0.0001 BFGS: 65 15:36:04 -257.639451 0.0001 BFGS: 66 15:36:04 -257.639451 0.0000 BFGS: 67 15:36:04 -257.639451 0.0000 BFGS: 68 15:36:04 -257.639451 0.0000 BFGS: 69 15:36:04 -257.639451 0.0000 BFGS: 70 15:36:04 -257.639451 0.0000 BFGS: 71 15:36:05 -257.639451 0.0000 BFGS: 72 15:36:05 -257.639451 0.0000 BFGS: 73 15:36:05 -257.639451 0.0000 BFGS: 74 15:36:05 -257.639451 0.0000 BFGS: 75 15:36:05 -257.639451 0.0000 BFGS: 76 15:36:05 -257.639451 0.0000 BFGS: 77 15:36:05 -257.639451 0.0000 BFGS: 78 15:36:05 -257.639451 0.0000 BFGS: 79 15:36:06 -257.639451 0.0000 BFGS: 80 15:36:06 -257.639451 0.0000 BFGS: 81 15:36:06 -257.639451 0.0000 Minimization converged after 81 steps. Maximum force component: 7.941755452919863e-09 eV/Angstrom Maximum stress component: 5.252853831417659e-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 4.28186736e-01] [6.66666663e-01 3.33333337e-01 5.71813264e-01] [3.33333330e-01 6.66666670e-01 5.71320351e-01] [6.66666663e-01 3.33333337e-01 4.28679649e-01] [1.34353750e-01 8.65646250e-01 4.99864478e-01] [1.34353750e-01 2.68707509e-01 4.99864478e-01] [7.31292491e-01 8.65646250e-01 4.99864478e-01] [8.65646244e-01 1.34353756e-01 5.00135522e-01] [2.68707502e-01 1.34353756e-01 5.00135522e-01] [8.65646244e-01 7.31292498e-01 5.00135522e-01] [2.06486029e-01 7.93513971e-01 6.21519288e-01] [2.06486029e-01 4.12972067e-01 6.21519288e-01] [5.87027933e-01 7.93513971e-01 6.21519288e-01] [7.93513965e-01 2.06486035e-01 3.78480712e-01] [4.12972061e-01 2.06486035e-01 3.78480712e-01] [7.93513965e-01 5.87027939e-01 3.78480712e-01] [2.06407443e-01 7.93592557e-01 3.78115476e-01] [2.06407443e-01 4.12814896e-01 3.78115476e-01] [5.87185104e-01 7.93592557e-01 3.78115476e-01] [7.93592550e-01 2.06407450e-01 6.21884524e-01] [4.12814890e-01 2.06407450e-01 6.21884524e-01] [7.93592550e-01 5.87185110e-01 6.21884524e-01] [6.20942000e-01 2.77836322e-04 2.94817813e-01] [9.99722164e-01 6.20664174e-01 2.94817813e-01] [3.79335826e-01 3.79058000e-01 2.94817813e-01] [2.77829656e-04 6.20942007e-01 7.05182187e-01] [6.20664167e-01 9.99722170e-01 7.05182187e-01] [3.79057993e-01 3.79335833e-01 7.05182187e-01] [3.79057993e-01 9.99722170e-01 7.05182187e-01] [2.77829656e-04 3.79335833e-01 7.05182187e-01] [6.20664167e-01 6.20942007e-01 7.05182187e-01] [9.99722164e-01 3.79058000e-01 2.94817813e-01] [3.79335826e-01 2.77836322e-04 2.94817813e-01] [6.20942000e-01 6.20664174e-01 2.94817813e-01] [7.53803220e-01 7.52465053e-01 1.73103391e-01] [2.47534947e-01 1.33817707e-03 1.73103391e-01] [9.98661823e-01 2.46196780e-01 1.73103391e-01] [7.52465047e-01 7.53803227e-01 8.26896609e-01] [1.33817040e-03 2.47534953e-01 8.26896609e-01] [2.46196773e-01 9.98661830e-01 8.26896609e-01] [2.46196773e-01 2.47534953e-01 8.26896609e-01] [7.52465047e-01 9.98661830e-01 8.26896609e-01] [1.33817040e-03 7.53803227e-01 8.26896609e-01] [2.47534947e-01 2.46196780e-01 1.73103391e-01] [9.98661823e-01 7.52465053e-01 1.73103391e-01] [7.53803220e-01 1.33817707e-03 1.73103391e-01] [5.80592459e-01 9.13299501e-01 5.75406993e-02] [8.67004988e-02 6.67292968e-01 5.75406993e-02] [3.32707032e-01 4.19407541e-01 5.75406993e-02] [9.13299495e-01 5.80592466e-01 9.42459301e-01] [6.67292962e-01 8.67005055e-02 9.42459301e-01] [4.19407534e-01 3.32707038e-01 9.42459301e-01] [4.19407534e-01 8.67005055e-02 9.42459301e-01] [9.13299495e-01 3.32707038e-01 9.42459301e-01] [6.67292962e-01 5.80592466e-01 9.42459301e-01] [8.67004988e-02 4.19407541e-01 5.75406993e-02] [3.32707032e-01 9.13299501e-01 5.75406993e-02] [5.80592459e-01 6.67292968e-01 5.75406993e-02]] cellpar = Cell([[9.779405204147498, 6.556011193858516e-18, 9.82306282946981e-38], [-4.889702602073749, 8.469213340693459, 2.8694966538023878e-37], [-3.360773269254158e-36, 1.2997173322418193e-36, 16.216291210206997]]) forces = [[ 1.92864761e-30 6.37815630e-46 7.94175545e-09] [ 8.03603171e-31 -8.35128913e-31 -7.94175545e-09] [ 4.41981744e-31 -5.56752609e-31 4.62774367e-09] [-3.21441268e-31 -3.71123893e-46 -4.62774367e-09] [ 2.36989628e-09 -1.36826026e-09 -4.13619240e-09] [-3.29720028e-25 2.73652051e-09 -4.13619240e-09] [-2.36989628e-09 -1.36826026e-09 -4.13619240e-09] [-2.36989628e-09 1.36826026e-09 4.13619240e-09] [ 2.36989628e-09 1.36826026e-09 4.13619240e-09] [-8.38702783e-26 -2.73652051e-09 4.13619240e-09] [ 6.34656979e-09 -3.66419378e-09 -3.81256196e-09] [ 8.62172138e-25 7.32838756e-09 -3.81256196e-09] [-6.34656979e-09 -3.66419378e-09 -3.81256196e-09] [-6.34656979e-09 3.66419378e-09 3.81256196e-09] [ 6.34656979e-09 3.66419378e-09 3.81256196e-09] [-3.56588739e-25 -7.32838756e-09 3.81256196e-09] [-5.36812338e-09 3.09928748e-09 -1.45577579e-09] [ 1.61178818e-26 -6.19857495e-09 -1.45577579e-09] [ 5.36812338e-09 3.09928748e-09 -1.45577579e-09] [ 5.36812338e-09 -3.09928748e-09 1.45577579e-09] [-5.36812338e-09 -3.09928748e-09 1.45577579e-09] [-1.61178818e-26 6.19857495e-09 1.45577579e-09] [ 3.19118135e-09 -4.32239738e-09 -1.23904421e-09] [ 2.14771525e-09 4.92484281e-09 -1.23904421e-09] [-5.33889661e-09 -6.02445434e-10 -1.23904421e-09] [-5.33889661e-09 6.02445434e-10 1.23904421e-09] [ 3.19118135e-09 4.32239738e-09 1.23904421e-09] [ 2.14771525e-09 -4.92484281e-09 1.23904421e-09] [-3.19118135e-09 4.32239738e-09 1.23904421e-09] [-2.14771525e-09 -4.92484281e-09 1.23904421e-09] [ 5.33889661e-09 6.02445434e-10 1.23904421e-09] [ 5.33889661e-09 -6.02445434e-10 -1.23904421e-09] [-3.19118135e-09 -4.32239738e-09 -1.23904421e-09] [-2.14771525e-09 4.92484281e-09 -1.23904421e-09] [ 4.43314995e-09 -4.15207864e-11 1.69693012e-09] [-2.18061692e-09 3.85998087e-09 1.69693012e-09] [-2.25253303e-09 -3.81846008e-09 1.69693012e-09] [-2.25253303e-09 3.81846008e-09 -1.69693012e-09] [ 4.43314995e-09 4.15207864e-11 -1.69693012e-09] [-2.18061692e-09 -3.85998087e-09 -1.69693012e-09] [-4.43314995e-09 4.15207864e-11 -1.69693012e-09] [ 2.18061692e-09 -3.85998087e-09 -1.69693012e-09] [ 2.25253303e-09 3.81846008e-09 -1.69693012e-09] [ 2.25253303e-09 -3.81846008e-09 1.69693012e-09] [-4.43314995e-09 -4.15207864e-11 1.69693012e-09] [ 2.18061692e-09 3.85998087e-09 1.69693012e-09] [-5.24714817e-10 -1.88816260e-09 -1.40880776e-09] [ 1.89755418e-09 4.89664937e-10 -1.40880776e-09] [-1.37283937e-09 1.39849766e-09 -1.40880776e-09] [-1.37283937e-09 -1.39849766e-09 1.40880776e-09] [-5.24714817e-10 1.88816260e-09 1.40880776e-09] [ 1.89755418e-09 -4.89664937e-10 1.40880776e-09] [ 5.24714817e-10 1.88816260e-09 1.40880776e-09] [-1.89755418e-09 -4.89664937e-10 1.40880776e-09] [ 1.37283937e-09 -1.39849766e-09 1.40880776e-09] [ 1.37283937e-09 1.39849766e-09 -1.40880776e-09] [ 5.24714817e-10 -1.88816260e-09 -1.40880776e-09] [-1.89755418e-09 4.89664937e-10 -1.40880776e-09]] stress = [-1.69767846e-11 -1.69767846e-11 -5.25285383e-11 -3.82925746e-33 -9.05966039e-47 8.40885794e-27] energy per atom = -4.442059498116581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0