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 10:58:32 -135.599149 1.605868 BFGS: 1 10:58:32 -135.742130 1.584869 BFGS: 2 10:58:32 -136.023949 1.543181 BFGS: 3 10:58:32 -136.278490 1.506923 BFGS: 4 10:58:32 -136.513166 1.470468 BFGS: 5 10:58:32 -136.732468 1.433944 BFGS: 6 10:58:32 -136.939671 1.397393 BFGS: 7 10:58:33 -137.137051 1.360832 BFGS: 8 10:58:33 -137.326219 1.324268 BFGS: 9 10:58:33 -137.508335 1.287701 BFGS: 10 10:58:33 -137.684245 1.251127 BFGS: 11 10:58:33 -137.854577 1.214538 BFGS: 12 10:58:33 -138.019797 1.177927 BFGS: 13 10:58:34 -138.180252 1.141285 BFGS: 14 10:58:34 -138.336201 1.104603 BFGS: 15 10:58:34 -138.487835 1.067871 BFGS: 16 10:58:34 -138.635293 1.031079 BFGS: 17 10:58:34 -138.778672 0.994220 BFGS: 18 10:58:34 -138.918037 0.957284 BFGS: 19 10:58:34 -139.053426 0.920263 BFGS: 20 10:58:35 -139.184857 0.883149 BFGS: 21 10:58:35 -139.312328 0.845933 BFGS: 22 10:58:35 -139.435825 0.808610 BFGS: 23 10:58:35 -139.555319 0.771171 BFGS: 24 10:58:35 -139.670770 0.733611 BFGS: 25 10:58:35 -139.782132 0.695922 BFGS: 26 10:58:36 -139.889345 0.658098 BFGS: 27 10:58:36 -139.992346 0.620135 BFGS: 28 10:58:36 -140.091062 0.582026 BFGS: 29 10:58:36 -140.185414 0.543765 BFGS: 30 10:58:36 -140.275316 0.505349 BFGS: 31 10:58:36 -140.360673 0.466773 BFGS: 32 10:58:37 -140.441386 0.428032 BFGS: 33 10:58:37 -140.517348 0.408896 BFGS: 34 10:58:37 -140.588441 0.390172 BFGS: 35 10:58:37 -140.654541 0.369805 BFGS: 36 10:58:37 -140.715513 0.347738 BFGS: 37 10:58:37 -140.771210 0.323889 BFGS: 38 10:58:38 -140.821472 0.298144 BFGS: 39 10:58:38 -140.866122 0.270346 BFGS: 40 10:58:38 -140.904963 0.240264 BFGS: 41 10:58:38 -140.937771 0.207558 BFGS: 42 10:58:38 -140.964289 0.171675 BFGS: 43 10:58:38 -140.984222 0.131614 BFGS: 44 10:58:39 -140.997247 0.085142 BFGS: 45 10:58:39 -141.002676 0.068142 BFGS: 46 10:58:39 -141.007469 0.068243 BFGS: 47 10:58:39 -141.013873 0.045804 BFGS: 48 10:58:39 -141.016004 0.021177 BFGS: 49 10:58:39 -141.016340 0.025193 BFGS: 50 10:58:40 -141.016373 0.025554 BFGS: 51 10:58:40 -141.016408 0.025053 BFGS: 52 10:58:40 -141.016476 0.023355 BFGS: 53 10:58:40 -141.016563 0.020572 BFGS: 54 10:58:40 -141.016653 0.017422 BFGS: 55 10:58:40 -141.016746 0.019761 BFGS: 56 10:58:41 -141.016881 0.020169 BFGS: 57 10:58:41 -141.017108 0.016990 BFGS: 58 10:58:41 -141.017403 0.009897 BFGS: 59 10:58:41 -141.017613 0.007753 BFGS: 60 10:58:41 -141.017677 0.005376 BFGS: 61 10:58:42 -141.017688 0.003250 BFGS: 62 10:58:42 -141.017692 0.002320 BFGS: 63 10:58:42 -141.017695 0.001767 BFGS: 64 10:58:42 -141.017696 0.001051 BFGS: 65 10:58:42 -141.017697 0.000571 BFGS: 66 10:58:42 -141.017697 0.000316 BFGS: 67 10:58:42 -141.017697 0.000155 BFGS: 68 10:58:43 -141.017697 0.000102 BFGS: 69 10:58:43 -141.017697 0.000053 BFGS: 70 10:58:43 -141.017697 0.000027 BFGS: 71 10:58:43 -141.017697 0.000013 BFGS: 72 10:58:43 -141.017697 0.000007 BFGS: 73 10:58:43 -141.017697 0.000003 BFGS: 74 10:58:44 -141.017697 0.000001 BFGS: 75 10:58:44 -141.017697 0.000000 BFGS: 76 10:58:44 -141.017697 0.000000 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