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_DuLenoskyHennig_2011_Si__SM_662785656123_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 -257.669572 0.4756 BFGS: 1 15:35:53 -257.702126 0.4705 BFGS: 2 15:35:53 -257.825257 0.4357 BFGS: 3 15:35:53 -257.844608 0.4253 BFGS: 4 15:35:53 -257.879777 0.4108 BFGS: 5 15:35:53 -257.920628 0.3977 BFGS: 6 15:35:54 -257.961379 0.3856 BFGS: 7 15:35:54 -257.999563 0.3727 BFGS: 8 15:35:54 -258.034182 0.3579 BFGS: 9 15:35:54 -258.065965 0.3409 BFGS: 10 15:35:54 -258.095981 0.3219 BFGS: 11 15:35:54 -258.125035 0.3013 BFGS: 12 15:35:54 -258.153504 0.2796 BFGS: 13 15:35:54 -258.181434 0.2571 BFGS: 14 15:35:54 -258.208603 0.2340 BFGS: 15 15:35:54 -258.234696 0.2107 BFGS: 16 15:35:54 -258.259334 0.1871 BFGS: 17 15:35:55 -258.282144 0.1843 BFGS: 18 15:35:55 -258.302771 0.1782 BFGS: 19 15:35:55 -258.320903 0.1663 BFGS: 20 15:35:55 -258.336316 0.1473 BFGS: 21 15:35:55 -258.348960 0.1196 BFGS: 22 15:35:55 -258.359119 0.1475 BFGS: 23 15:35:56 -258.366205 0.1660 BFGS: 24 15:35:56 -258.373795 0.1754 BFGS: 25 15:35:56 -258.380364 0.1718 BFGS: 26 15:35:56 -258.384070 0.1621 BFGS: 27 15:35:56 -258.387076 0.1540 BFGS: 28 15:35:56 -258.391202 0.1489 BFGS: 29 15:35:56 -258.396566 0.1509 BFGS: 30 15:35:56 -258.401945 0.1601 BFGS: 31 15:35:57 -258.407102 0.1722 BFGS: 32 15:35:57 -258.411376 0.1791 BFGS: 33 15:35:57 -258.416111 0.1786 BFGS: 34 15:35:57 -258.421076 0.1695 BFGS: 35 15:35:57 -258.426263 0.1562 BFGS: 36 15:35:58 -258.432100 0.1417 BFGS: 37 15:35:58 -258.438552 0.1276 BFGS: 38 15:35:58 -258.445406 0.1441 BFGS: 39 15:35:58 -258.452384 0.1584 BFGS: 40 15:35:58 -258.459173 0.1651 BFGS: 41 15:35:58 -258.465473 0.1645 BFGS: 42 15:35:59 -258.471055 0.1568 BFGS: 43 15:35:59 -258.475701 0.1429 BFGS: 44 15:35:59 -258.479643 0.1203 BFGS: 45 15:35:59 -258.483197 0.0983 BFGS: 46 15:35:59 -258.486322 0.1108 BFGS: 47 15:36:00 -258.490498 0.1060 BFGS: 48 15:36:00 -258.493818 0.0783 BFGS: 49 15:36:00 -258.495878 0.0547 BFGS: 50 15:36:00 -258.497479 0.0570 BFGS: 51 15:36:01 -258.499454 0.0543 BFGS: 52 15:36:01 -258.501692 0.0551 BFGS: 53 15:36:01 -258.503666 0.0548 BFGS: 54 15:36:01 -258.504875 0.0329 BFGS: 55 15:36:01 -258.505430 0.0178 BFGS: 56 15:36:02 -258.505667 0.0131 BFGS: 57 15:36:02 -258.505775 0.0092 BFGS: 58 15:36:02 -258.505831 0.0074 BFGS: 59 15:36:02 -258.505866 0.0044 BFGS: 60 15:36:02 -258.505884 0.0039 BFGS: 61 15:36:02 -258.505891 0.0031 BFGS: 62 15:36:03 -258.505895 0.0021 BFGS: 63 15:36:03 -258.505898 0.0030 BFGS: 64 15:36:03 -258.505900 0.0033 BFGS: 65 15:36:03 -258.505902 0.0026 BFGS: 66 15:36:03 -258.505904 0.0013 BFGS: 67 15:36:03 -258.505905 0.0009 BFGS: 68 15:36:03 -258.505906 0.0007 BFGS: 69 15:36:04 -258.505906 0.0004 BFGS: 70 15:36:04 -258.505906 0.0002 BFGS: 71 15:36:04 -258.505906 0.0001 BFGS: 72 15:36:04 -258.505906 0.0001 BFGS: 73 15:36:05 -258.505906 0.0000 BFGS: 74 15:36:05 -258.505906 0.0000 BFGS: 75 15:36:05 -258.505906 0.0000 BFGS: 76 15:36:05 -258.505906 0.0000 BFGS: 77 15:36:06 -258.505906 0.0000 BFGS: 78 15:36:06 -258.505906 0.0000 BFGS: 79 15:36:06 -258.505906 0.0000 BFGS: 80 15:36:07 -258.505906 0.0000 BFGS: 81 15:36:07 -258.505906 0.0000 BFGS: 82 15:36:07 -258.505906 0.0000 BFGS: 83 15:36:08 -258.505906 0.0000 BFGS: 84 15:36:08 -258.505906 0.0000 BFGS: 85 15:36:08 -258.505906 0.0000 BFGS: 86 15:36:09 -258.505906 0.0000 BFGS: 87 15:36:09 -258.505906 0.0000 BFGS: 88 15:36:09 -258.505906 0.0000 Minimization converged after 88 steps. Maximum force component: 7.78300890402761e-09 eV/Angstrom Maximum stress component: 2.4828509930719626e-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 4.28158965e-01] [6.66666663e-01 3.33333337e-01 5.71841035e-01] [3.33333330e-01 6.66666670e-01 5.71241050e-01] [6.66666663e-01 3.33333337e-01 4.28758950e-01] [1.34905129e-01 8.65094871e-01 4.99852198e-01] [1.34905129e-01 2.69810268e-01 4.99852198e-01] [7.30189732e-01 8.65094871e-01 4.99852198e-01] [8.65094864e-01 1.34905136e-01 5.00147802e-01] [2.69810262e-01 1.34905136e-01 5.00147802e-01] [8.65094864e-01 7.30189738e-01 5.00147802e-01] [2.06773281e-01 7.93226719e-01 6.22054258e-01] [2.06773281e-01 4.13546572e-01 6.22054258e-01] [5.86453428e-01 7.93226719e-01 6.22054258e-01] [7.93226713e-01 2.06773287e-01 3.77945742e-01] [4.13546565e-01 2.06773287e-01 3.77945742e-01] [7.93226713e-01 5.86453435e-01 3.77945742e-01] [2.06663760e-01 7.93336240e-01 3.77524363e-01] [2.06663760e-01 4.13327529e-01 3.77524363e-01] [5.86672471e-01 7.93336240e-01 3.77524363e-01] [7.93336234e-01 2.06663766e-01 6.22475637e-01] [4.13327522e-01 2.06663766e-01 6.22475637e-01] [7.93336234e-01 5.86672478e-01 6.22475637e-01] [6.21190000e-01 3.60537325e-04 2.93863190e-01] [9.99639463e-01 6.20829472e-01 2.93863190e-01] [3.79170528e-01 3.78810000e-01 2.93863190e-01] [3.60530658e-04 6.21190006e-01 7.06136810e-01] [6.20829466e-01 9.99639469e-01 7.06136810e-01] [3.78809994e-01 3.79170534e-01 7.06136810e-01] [3.78809994e-01 9.99639469e-01 7.06136810e-01] [3.60530658e-04 3.79170534e-01 7.06136810e-01] [6.20829466e-01 6.21190006e-01 7.06136810e-01] [9.99639463e-01 3.78810000e-01 2.93863190e-01] [3.79170528e-01 3.60537325e-04 2.93863190e-01] [6.21190000e-01 6.20829472e-01 2.93863190e-01] [7.53116113e-01 7.51790950e-01 1.71626782e-01] [2.48209050e-01 1.32517342e-03 1.71626782e-01] [9.98674827e-01 2.46883887e-01 1.71626782e-01] [7.51790943e-01 7.53116120e-01 8.28373218e-01] [1.32516675e-03 2.48209057e-01 8.28373218e-01] [2.46883880e-01 9.98674833e-01 8.28373218e-01] [2.46883880e-01 2.48209057e-01 8.28373218e-01] [7.51790943e-01 9.98674833e-01 8.28373218e-01] [1.32516675e-03 7.53116120e-01 8.28373218e-01] [2.48209050e-01 2.46883887e-01 1.71626782e-01] [9.98674827e-01 7.51790950e-01 1.71626782e-01] [7.53116113e-01 1.32517342e-03 1.71626782e-01] [5.80398675e-01 9.13139280e-01 5.69295130e-02] [8.68607201e-02 6.67259405e-01 5.69295130e-02] [3.32740595e-01 4.19601325e-01 5.69295130e-02] [9.13139273e-01 5.80398681e-01 9.43070487e-01] [6.67259398e-01 8.68607268e-02 9.43070487e-01] [4.19601319e-01 3.32740602e-01 9.43070487e-01] [4.19601319e-01 8.68607268e-02 9.43070487e-01] [9.13139273e-01 3.32740602e-01 9.43070487e-01] [6.67259398e-01 5.80398681e-01 9.43070487e-01] [8.68607201e-02 4.19601325e-01 5.69295130e-02] [3.32740595e-01 9.13139280e-01 5.69295130e-02] [5.80398675e-01 6.67259405e-01 5.69295130e-02]] cellpar = Cell([[9.7360309414454, 1.9011236464818807e-17, 4.5091515900538886e-38], [-4.8680154707227, 8.43165012732304, 6.179479653219738e-37], [1.7605616889723323e-36, 6.488847742063661e-36, 16.213001932460823]]) forces = [[-2.56012473e-30 2.21713305e-30 7.78300890e-09] [ 2.88014032e-30 -1.66284979e-30 -7.78300890e-09] [-4.48021827e-30 -2.83168803e-45 -7.05338264e-09] [ 4.48021827e-30 2.83168803e-45 7.05338264e-09] [-1.86173268e-09 1.07487186e-09 -4.22337313e-10] [ 3.24436004e-25 -2.14974372e-09 -4.22337313e-10] [ 1.86173268e-09 1.07487186e-09 -4.22337313e-10] [ 1.86173268e-09 -1.07487186e-09 4.22337313e-10] [-1.86173268e-09 -1.07487186e-09 4.22337313e-10] [-3.24436004e-25 2.14974372e-09 4.22337313e-10] [-1.17163325e-09 6.76442774e-10 5.10000551e-09] [ 2.60553906e-25 -1.35288555e-09 5.10000551e-09] [ 1.17163325e-09 6.76442774e-10 5.10000551e-09] [ 1.17163325e-09 -6.76442774e-10 -5.10000551e-09] [-1.17163325e-09 -6.76442774e-10 -5.10000551e-09] [ 4.96388235e-26 1.35288555e-09 -5.10000551e-09] [-1.78959862e-09 1.03322524e-09 -5.15250521e-09] [ 2.16003471e-25 -2.06645049e-09 -5.15250521e-09] [ 1.78959862e-09 1.03322524e-09 -5.15250521e-09] [ 1.78959862e-09 -1.03322524e-09 5.15250521e-09] [-1.78959862e-09 -1.03322524e-09 5.15250521e-09] [-9.20831784e-27 2.06645049e-09 5.15250521e-09] [ 1.19624599e-10 -5.22997605e-10 3.32215257e-09] [ 3.93116913e-10 3.65096744e-10 3.32215257e-09] [-5.12741512e-10 1.57900861e-10 3.32215257e-09] [-5.12741512e-10 -1.57900861e-10 -3.32215257e-09] [ 1.19624599e-10 5.22997605e-10 -3.32215257e-09] [ 3.93116913e-10 -3.65096744e-10 -3.32215257e-09] [-1.19624599e-10 5.22997605e-10 -3.32215257e-09] [-3.93116913e-10 -3.65096744e-10 -3.32215257e-09] [ 5.12741512e-10 -1.57900861e-10 -3.32215257e-09] [ 5.12741512e-10 1.57900861e-10 3.32215257e-09] [-1.19624599e-10 -5.22997605e-10 3.32215257e-09] [-3.93116913e-10 3.65096744e-10 3.32215257e-09] [ 2.77733694e-10 4.57282673e-10 -1.28638609e-09] [-5.34885258e-10 1.18830975e-11 -1.28638609e-09] [ 2.57151565e-10 -4.69165771e-10 -1.28638609e-09] [ 2.57151565e-10 4.69165771e-10 1.28638609e-09] [ 2.77733694e-10 -4.57282673e-10 1.28638609e-09] [-5.34885258e-10 -1.18830975e-11 1.28638609e-09] [-2.77733694e-10 -4.57282673e-10 1.28638609e-09] [ 5.34885258e-10 -1.18830975e-11 1.28638609e-09] [-2.57151565e-10 4.69165771e-10 1.28638609e-09] [-2.57151565e-10 -4.69165771e-10 -1.28638609e-09] [-2.77733694e-10 4.57282673e-10 -1.28638609e-09] [ 5.34885258e-10 1.18830975e-11 -1.28638609e-09] [ 4.07685239e-10 -6.70003577e-10 1.71033551e-09] [ 3.76397499e-10 6.88067562e-10 1.71033551e-09] [-7.84082737e-10 -1.80639850e-11 1.71033551e-09] [-7.84082737e-10 1.80639850e-11 -1.71033551e-09] [ 4.07685239e-10 6.70003577e-10 -1.71033551e-09] [ 3.76397499e-10 -6.88067562e-10 -1.71033551e-09] [-4.07685239e-10 6.70003577e-10 -1.71033551e-09] [-3.76397499e-10 -6.88067562e-10 -1.71033551e-09] [ 7.84082737e-10 1.80639850e-11 -1.71033551e-09] [ 7.84082737e-10 -1.80639850e-11 1.71033551e-09] [-4.07685239e-10 -6.70003577e-10 1.71033551e-09] [-3.76397499e-10 6.88067562e-10 1.71033551e-09]] stress = [ 1.17974067e-11 1.17974067e-11 2.48285099e-11 9.61774308e-34 -2.93842798e-48 -3.06400207e-27] energy per atom = -4.45699837603761 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0