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: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== 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 15:23:43 -135.599149 1.605868 BFGS: 1 15:23:43 -135.742130 1.584869 BFGS: 2 15:23:43 -136.023949 1.543181 BFGS: 3 15:23:44 -136.278490 1.506923 BFGS: 4 15:23:45 -136.513166 1.470468 BFGS: 5 15:23:45 -136.732468 1.433944 BFGS: 6 15:23:46 -136.939671 1.397393 BFGS: 7 15:23:46 -137.137051 1.360832 BFGS: 8 15:23:46 -137.326219 1.324268 BFGS: 9 15:23:46 -137.508335 1.287701 BFGS: 10 15:23:47 -137.684245 1.251127 BFGS: 11 15:23:47 -137.854577 1.214538 BFGS: 12 15:23:47 -138.019797 1.177927 BFGS: 13 15:23:48 -138.180252 1.141285 BFGS: 14 15:23:48 -138.336201 1.104603 BFGS: 15 15:23:49 -138.487835 1.067871 BFGS: 16 15:23:49 -138.635293 1.031079 BFGS: 17 15:23:49 -138.778672 0.994220 BFGS: 18 15:23:49 -138.918037 0.957284 BFGS: 19 15:23:50 -139.053426 0.920263 BFGS: 20 15:23:51 -139.184857 0.883149 BFGS: 21 15:23:51 -139.312328 0.845933 BFGS: 22 15:23:51 -139.435825 0.808610 BFGS: 23 15:23:51 -139.555319 0.771171 BFGS: 24 15:23:51 -139.670770 0.733611 BFGS: 25 15:23:51 -139.782132 0.695922 BFGS: 26 15:23:52 -139.889345 0.658098 BFGS: 27 15:23:52 -139.992346 0.620135 BFGS: 28 15:23:52 -140.091062 0.582026 BFGS: 29 15:23:52 -140.185414 0.543765 BFGS: 30 15:23:52 -140.275316 0.505349 BFGS: 31 15:23:52 -140.360673 0.466773 BFGS: 32 15:23:52 -140.441386 0.428032 BFGS: 33 15:23:52 -140.517348 0.408896 BFGS: 34 15:23:52 -140.588441 0.390172 BFGS: 35 15:23:52 -140.654541 0.369805 BFGS: 36 15:23:53 -140.715513 0.347738 BFGS: 37 15:23:53 -140.771210 0.323889 BFGS: 38 15:23:53 -140.821472 0.298144 BFGS: 39 15:23:53 -140.866122 0.270346 BFGS: 40 15:23:54 -140.904963 0.240264 BFGS: 41 15:23:54 -140.937771 0.207558 BFGS: 42 15:23:54 -140.964289 0.171675 BFGS: 43 15:23:54 -140.984222 0.131614 BFGS: 44 15:23:55 -140.997247 0.085142 BFGS: 45 15:23:55 -141.002676 0.068142 BFGS: 46 15:23:55 -141.007469 0.068243 BFGS: 47 15:23:55 -141.013873 0.045804 BFGS: 48 15:23:56 -141.016004 0.021177 BFGS: 49 15:23:56 -141.016340 0.025193 BFGS: 50 15:23:56 -141.016373 0.025554 BFGS: 51 15:23:56 -141.016408 0.025053 BFGS: 52 15:23:56 -141.016476 0.023355 BFGS: 53 15:23:56 -141.016563 0.020572 BFGS: 54 15:23:57 -141.016653 0.017422 BFGS: 55 15:23:57 -141.016746 0.019761 BFGS: 56 15:23:57 -141.016881 0.020169 BFGS: 57 15:23:57 -141.017108 0.016990 BFGS: 58 15:23:58 -141.017403 0.009897 BFGS: 59 15:23:58 -141.017613 0.007753 BFGS: 60 15:23:58 -141.017677 0.005376 BFGS: 61 15:23:58 -141.017688 0.003250 BFGS: 62 15:23:59 -141.017692 0.002320 BFGS: 63 15:23:59 -141.017695 0.001767 BFGS: 64 15:23:59 -141.017696 0.001051 BFGS: 65 15:23:59 -141.017697 0.000571 BFGS: 66 15:23:59 -141.017697 0.000316 BFGS: 67 15:23:59 -141.017697 0.000155 BFGS: 68 15:23:59 -141.017697 0.000102 BFGS: 69 15:24:00 -141.017697 0.000053 BFGS: 70 15:24:00 -141.017697 0.000027 BFGS: 71 15:24:00 -141.017697 0.000013 BFGS: 72 15:24:00 -141.017697 0.000007 BFGS: 73 15:24:00 -141.017697 0.000003 BFGS: 74 15:24:00 -141.017697 0.000001 BFGS: 75 15:24:00 -141.017697 0.000000 BFGS: 76 15:24:00 -141.017697 0.000000 Minimization converged after 76 steps. Maximum force component: 9.541912267243671e-09 eV/Angstrom Maximum stress component: 9.884718408752896e-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 6.12916285e-01] [6.66666663e-01 3.33333337e-01 6.12916285e-01] [6.66666663e-01 3.33333337e-01 3.87083715e-01] [3.33333330e-01 6.66666670e-01 3.87083715e-01] [7.58500678e-01 3.33333361e-09 1.37485518e-36] [9.99999997e-01 7.58500684e-01 8.04309146e-37] [2.41499316e-01 2.41499322e-01 1.10401004e-36] [2.41499316e-01 3.33333361e-09 9.20133796e-37] [9.99999997e-01 2.41499322e-01 0.00000000e+00] [7.58500678e-01 7.58500684e-01 0.00000000e+00] [8.67412503e-01 7.34825015e-01 5.00000000e-01] [2.65174985e-01 1.32587497e-01 5.00000000e-01] [8.67412503e-01 1.32587497e-01 5.00000000e-01] [1.32587491e-01 2.65174992e-01 5.00000000e-01] [7.34825008e-01 8.67412509e-01 5.00000000e-01] [1.32587491e-01 8.67412509e-01 5.00000000e-01] [3.79866775e-01 3.33333361e-09 8.12185593e-01] [9.99999997e-01 3.79866782e-01 8.12185593e-01] [6.20133218e-01 6.20133225e-01 8.12185593e-01] [6.20133218e-01 3.33333361e-09 8.12185593e-01] [9.99999997e-01 6.20133225e-01 8.12185593e-01] [3.79866775e-01 3.79866782e-01 8.12185593e-01] [9.99999997e-01 3.79866782e-01 1.87814407e-01] [3.79866775e-01 3.33333361e-09 1.87814407e-01] [6.20133218e-01 6.20133225e-01 1.87814407e-01] [9.99999997e-01 6.20133225e-01 1.87814407e-01] [6.20133218e-01 3.33333361e-09 1.87814407e-01] [3.79866775e-01 3.79866782e-01 1.87814407e-01] [7.90648779e-01 5.81297568e-01 6.87035438e-01] [4.18702432e-01 2.09351221e-01 6.87035438e-01] [7.90648779e-01 2.09351221e-01 6.87035438e-01] [2.09351214e-01 4.18702439e-01 6.87035438e-01] [5.81297561e-01 7.90648786e-01 6.87035438e-01] [2.09351214e-01 7.90648786e-01 6.87035438e-01] [5.81297561e-01 7.90648786e-01 3.12964562e-01] [2.09351214e-01 4.18702439e-01 3.12964562e-01] [2.09351214e-01 7.90648786e-01 3.12964562e-01] [4.18702432e-01 2.09351221e-01 3.12964562e-01] [7.90648779e-01 5.81297568e-01 3.12964562e-01] [7.90648779e-01 2.09351221e-01 3.12964562e-01]] cellpar = Cell([[9.679091135013424, 1.6318434692935092e-17, 3.617441707139771e-38], [-4.839545567506712, 8.382338808466374, -1.069575091631601e-37], [4.994416429561117e-38, -7.966871928348472e-37, 9.8158716895233]]) forces = [[ 5.56752043e-31 -4.13281211e-31 2.48784717e-09] [-1.78956014e-31 -6.88802019e-32 2.48784717e-09] [-1.18925016e-47 1.37760404e-31 -2.48784717e-09] [ 3.08202024e-31 -1.54980454e-31 -2.48784717e-09] [-9.23849880e-10 -1.55728642e-27 -3.45277572e-48] [ 4.61924940e-10 -8.00077465e-10 1.02088802e-47] [ 4.61924940e-10 8.00077465e-10 -6.75610450e-48] [ 9.23849880e-10 1.55756194e-27 3.45277572e-48] [-4.61924940e-10 8.00077465e-10 -1.02088802e-47] [-4.61924940e-10 -8.00077465e-10 6.75610450e-48] [-2.99218517e-26 -9.54191227e-09 1.01164201e-46] [ 8.26353842e-09 4.77095613e-09 -1.96981384e-47] [-8.26353842e-09 4.77095613e-09 -8.14660630e-47] [-9.70872715e-25 9.54191227e-09 -1.01164201e-46] [-8.26353842e-09 -4.77095613e-09 1.96981384e-47] [ 8.26353842e-09 -4.77095613e-09 8.14660630e-47] [ 1.51763565e-09 2.55892879e-27 3.29884602e-09] [-7.58817824e-10 1.31431102e-09 3.29884602e-09] [-7.58817824e-10 -1.31431102e-09 3.29884602e-09] [-1.51763565e-09 -2.55844663e-27 3.29884602e-09] [ 7.58817824e-10 -1.31431102e-09 3.29884602e-09] [ 7.58817824e-10 1.31431102e-09 3.29884602e-09] [-7.58817824e-10 1.31431102e-09 -3.29884602e-09] [ 1.51763565e-09 2.55837775e-27 -3.29884602e-09] [-7.58817824e-10 -1.31431102e-09 -3.29884602e-09] [ 7.58817824e-10 -1.31431102e-09 -3.29884602e-09] [-1.51763565e-09 -2.55851551e-27 -3.29884602e-09] [ 7.58817824e-10 1.31431102e-09 -3.29884602e-09] [ 6.82627123e-25 3.40761324e-09 -5.01025195e-09] [-2.95107963e-09 -1.70380662e-09 -5.01025195e-09] [ 2.95107963e-09 -1.70380662e-09 -5.01025195e-09] [-1.05645152e-25 -3.40761324e-09 -5.01025195e-09] [ 2.95107963e-09 1.70380662e-09 -5.01025195e-09] [-2.95107963e-09 1.70380662e-09 -5.01025195e-09] [ 2.95107963e-09 1.70380662e-09 5.01025195e-09] [-1.05645152e-25 -3.40761324e-09 5.01025195e-09] [-2.95107963e-09 1.70380662e-09 5.01025195e-09] [-2.95107963e-09 -1.70380662e-09 5.01025195e-09] [ 1.05645152e-25 3.40761324e-09 5.01025195e-09] [ 2.95107963e-09 -1.70380662e-09 5.01025195e-09]] stress = [-2.18841171e-11 -2.18841171e-11 9.88471841e-11 4.99350077e-34 -1.72979941e-34 1.10763770e-26] energy per atom = -3.5254424206175976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0