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 15:16:09 -135.599149 1.6059 BFGS: 1 15:16:09 -135.742130 1.5849 BFGS: 2 15:16:09 -136.023949 1.5432 BFGS: 3 15:16:09 -136.278490 1.5069 BFGS: 4 15:16:09 -136.513166 1.4705 BFGS: 5 15:16:09 -136.732468 1.4339 BFGS: 6 15:16:09 -136.939671 1.3974 BFGS: 7 15:16:09 -137.137051 1.3608 BFGS: 8 15:16:09 -137.326219 1.3243 BFGS: 9 15:16:09 -137.508335 1.2877 BFGS: 10 15:16:09 -137.684245 1.2511 BFGS: 11 15:16:10 -137.854577 1.2145 BFGS: 12 15:16:10 -138.019797 1.1779 BFGS: 13 15:16:10 -138.180252 1.1413 BFGS: 14 15:16:10 -138.336201 1.1046 BFGS: 15 15:16:10 -138.487835 1.0679 BFGS: 16 15:16:10 -138.635293 1.0311 BFGS: 17 15:16:10 -138.778672 0.9942 BFGS: 18 15:16:10 -138.918037 0.9573 BFGS: 19 15:16:10 -139.053426 0.9203 BFGS: 20 15:16:10 -139.184857 0.8831 BFGS: 21 15:16:10 -139.312328 0.8459 BFGS: 22 15:16:10 -139.435825 0.8086 BFGS: 23 15:16:10 -139.555319 0.7712 BFGS: 24 15:16:10 -139.670770 0.7336 BFGS: 25 15:16:10 -139.782132 0.6959 BFGS: 26 15:16:10 -139.889345 0.6581 BFGS: 27 15:16:10 -139.992346 0.6201 BFGS: 28 15:16:10 -140.091062 0.5820 BFGS: 29 15:16:10 -140.185414 0.5438 BFGS: 30 15:16:10 -140.275316 0.5053 BFGS: 31 15:16:10 -140.360673 0.4668 BFGS: 32 15:16:10 -140.441386 0.4280 BFGS: 33 15:16:10 -140.517348 0.4089 BFGS: 34 15:16:10 -140.588441 0.3902 BFGS: 35 15:16:10 -140.654541 0.3698 BFGS: 36 15:16:10 -140.715513 0.3477 BFGS: 37 15:16:10 -140.771210 0.3239 BFGS: 38 15:16:10 -140.821472 0.2981 BFGS: 39 15:16:10 -140.866122 0.2703 BFGS: 40 15:16:10 -140.904963 0.2403 BFGS: 41 15:16:10 -140.937771 0.2076 BFGS: 42 15:16:10 -140.964289 0.1717 BFGS: 43 15:16:11 -140.984222 0.1316 BFGS: 44 15:16:11 -140.997247 0.0851 BFGS: 45 15:16:11 -141.002676 0.0681 BFGS: 46 15:16:11 -141.007469 0.0682 BFGS: 47 15:16:11 -141.013873 0.0458 BFGS: 48 15:16:11 -141.016004 0.0212 BFGS: 49 15:16:11 -141.016340 0.0252 BFGS: 50 15:16:11 -141.016373 0.0256 BFGS: 51 15:16:11 -141.016408 0.0251 BFGS: 52 15:16:11 -141.016476 0.0234 BFGS: 53 15:16:11 -141.016563 0.0206 BFGS: 54 15:16:11 -141.016653 0.0174 BFGS: 55 15:16:11 -141.016746 0.0198 BFGS: 56 15:16:11 -141.016881 0.0202 BFGS: 57 15:16:11 -141.017108 0.0170 BFGS: 58 15:16:11 -141.017403 0.0099 BFGS: 59 15:16:11 -141.017613 0.0078 BFGS: 60 15:16:11 -141.017677 0.0054 BFGS: 61 15:16:11 -141.017688 0.0033 BFGS: 62 15:16:11 -141.017692 0.0023 BFGS: 63 15:16:11 -141.017695 0.0018 BFGS: 64 15:16:11 -141.017696 0.0011 BFGS: 65 15:16:11 -141.017697 0.0006 BFGS: 66 15:16:11 -141.017697 0.0003 BFGS: 67 15:16:11 -141.017697 0.0002 BFGS: 68 15:16:11 -141.017697 0.0001 BFGS: 69 15:16:11 -141.017697 0.0001 BFGS: 70 15:16:11 -141.017697 0.0000 BFGS: 71 15:16:11 -141.017697 0.0000 BFGS: 72 15:16:11 -141.017697 0.0000 BFGS: 73 15:16:11 -141.017697 0.0000 BFGS: 74 15:16:11 -141.017697 0.0000 BFGS: 75 15:16:11 -141.017697 0.0000 BFGS: 76 15:16:11 -141.017697 0.0000 Minimization converged after 76 steps. Maximum force component: 9.541892234354367e-09 eV/Angstrom Maximum stress component: 9.884712428234106e-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 3.41391761e-37] [9.99999997e-01 7.58500684e-01 2.03185832e-36] [2.41499316e-01 2.41499322e-01 0.00000000e+00] [2.41499316e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41499322e-01 0.00000000e+00] [7.58500678e-01 7.58500684e-01 1.37092363e-36] [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, 9.360730693302095e-18, 1.0480848747392244e-37], [-4.839545567506712, 8.382338808466375, -2.856194300377466e-38], [9.073029022480507e-37, -5.411759171448649e-37, 9.8158716895233]]) forces = [[-3.18144025e-31 -1.37469551e-46 2.48784782e-09] [ 4.77216037e-31 -2.75520808e-31 2.48784782e-09] [ 7.95360062e-31 -2.75520808e-31 -2.48784782e-09] [-4.77216037e-31 5.51041615e-31 -2.48784782e-09] [-9.23863024e-10 -8.93010783e-28 -1.00039027e-47] [ 4.61931512e-10 -8.00088849e-10 2.72621909e-48] [ 4.61931512e-10 8.00088849e-10 7.27768364e-48] [ 9.23863024e-10 8.93699585e-28 1.00039027e-47] [-4.61931512e-10 8.00088849e-10 -2.72621909e-48] [-4.61931512e-10 -8.00088849e-10 -7.27768364e-48] [-1.11068322e-25 -9.54189223e-09 -2.71404759e-47] [ 8.26352108e-09 4.77094612e-09 1.03050452e-46] [-8.26352108e-09 4.77094612e-09 -7.59099760e-47] [ 1.11068322e-25 9.54189223e-09 -3.22639893e-31] [-8.26352108e-09 -4.77094612e-09 3.22639893e-31] [ 8.26352108e-09 -4.77094612e-09 7.59099760e-47] [ 1.51764020e-09 1.46648280e-27 3.29887585e-09] [-7.58820101e-10 1.31431497e-09 3.29887585e-09] [-7.58820101e-10 -1.31431497e-09 3.29887585e-09] [-1.51764020e-09 -1.46718882e-27 3.29887585e-09] [ 7.58820101e-10 -1.31431497e-09 3.29887585e-09] [ 7.58820101e-10 1.31431497e-09 3.29887585e-09] [-7.58820101e-10 1.31431497e-09 -3.29887585e-09] [ 1.51764020e-09 1.46717160e-27 -3.29887585e-09] [-7.58820101e-10 -1.31431497e-09 -3.29887585e-09] [ 7.58820101e-10 -1.31431497e-09 -3.29887585e-09] [-1.51764020e-09 -1.46689608e-27 -3.29887585e-09] [ 7.58820101e-10 1.31431497e-09 -3.29887585e-09] [ 1.60013452e-25 3.40760880e-09 -5.01026565e-09] [-2.95107579e-09 -1.70380440e-09 -5.01026565e-09] [ 2.95107579e-09 -1.70380440e-09 -5.01026565e-09] [-7.32064749e-26 -3.40760880e-09 -5.01026565e-09] [ 2.95107579e-09 1.70380440e-09 -5.01026565e-09] [-2.95107579e-09 1.70380440e-09 -5.01026565e-09] [ 2.95107579e-09 1.70380440e-09 5.01026565e-09] [ 3.40383831e-25 -3.40760880e-09 5.01026565e-09] [-2.95107579e-09 1.70380440e-09 5.01026565e-09] [-2.95107579e-09 -1.70380440e-09 5.01026565e-09] [-1.76992167e-25 3.40760880e-09 5.01026565e-09] [ 2.95107579e-09 -1.70380440e-09 5.01026565e-09]] stress = [-2.18841104e-11 -2.18841104e-11 9.88471243e-11 -3.99480062e-34 -6.35955174e-48 -1.45295474e-27] energy per atom = -3.5254424206175985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0