element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:07:32 -74.426160 1.7558 BFGS: 1 16:07:32 -74.648140 1.6979 BFGS: 2 16:07:32 -74.996768 1.5865 BFGS: 3 16:07:32 -75.260749 1.4800 BFGS: 4 16:07:32 -75.468773 1.3788 BFGS: 5 16:07:32 -75.641872 1.2835 BFGS: 6 16:07:32 -75.793404 1.1944 BFGS: 7 16:07:32 -75.930895 1.1118 BFGS: 8 16:07:32 -76.058188 1.0364 BFGS: 9 16:07:32 -76.177064 0.9688 BFGS: 10 16:07:32 -76.288283 0.9097 BFGS: 11 16:07:32 -76.392205 0.8596 BFGS: 12 16:07:32 -76.489159 0.8186 BFGS: 13 16:07:32 -76.579655 0.7864 BFGS: 14 16:07:32 -76.664483 0.7631 BFGS: 15 16:07:32 -76.744666 0.7482 BFGS: 16 16:07:32 -76.821332 0.7410 BFGS: 17 16:07:32 -76.895557 0.7404 BFGS: 18 16:07:32 -76.968261 0.7447 BFGS: 19 16:07:32 -77.040162 0.7519 BFGS: 20 16:07:32 -77.111781 0.7603 BFGS: 21 16:07:32 -77.183453 0.7681 BFGS: 22 16:07:32 -77.255326 0.7732 BFGS: 23 16:07:32 -77.327321 0.7738 BFGS: 24 16:07:32 -77.399338 0.7687 BFGS: 25 16:07:32 -77.471291 0.7567 BFGS: 26 16:07:32 -77.543100 0.7788 BFGS: 27 16:07:32 -77.614709 0.8016 BFGS: 28 16:07:32 -77.686134 0.8232 BFGS: 29 16:07:32 -77.757513 0.8435 BFGS: 30 16:07:32 -77.829148 0.8618 BFGS: 31 16:07:32 -77.901511 0.8776 BFGS: 32 16:07:32 -77.975215 0.8896 BFGS: 33 16:07:32 -78.050933 0.8963 BFGS: 34 16:07:32 -78.129305 0.8953 BFGS: 35 16:07:32 -78.210842 0.8832 BFGS: 36 16:07:32 -78.295839 0.8550 BFGS: 37 16:07:32 -78.384296 0.8025 BFGS: 38 16:07:32 -78.475819 0.7114 BFGS: 39 16:07:33 -78.569488 0.5509 BFGS: 40 16:07:33 -78.660657 0.4777 BFGS: 41 16:07:33 -78.714834 0.4641 BFGS: 42 16:07:33 -78.782646 0.4467 BFGS: 43 16:07:33 -78.840464 0.4274 BFGS: 44 16:07:33 -78.893806 0.3970 BFGS: 45 16:07:33 -78.944448 0.3523 BFGS: 46 16:07:33 -78.991316 0.2958 BFGS: 47 16:07:33 -79.031420 0.2329 BFGS: 48 16:07:33 -79.059959 0.1671 BFGS: 49 16:07:33 -79.068118 0.1087 BFGS: 50 16:07:33 -79.071478 0.1113 BFGS: 51 16:07:33 -79.073784 0.1041 BFGS: 52 16:07:33 -79.076429 0.1226 BFGS: 53 16:07:33 -79.077461 0.1311 BFGS: 54 16:07:33 -79.079563 0.1456 BFGS: 55 16:07:33 -79.082230 0.1576 BFGS: 56 16:07:33 -79.086113 0.1643 BFGS: 57 16:07:33 -79.090752 0.1581 BFGS: 58 16:07:33 -79.096851 0.1346 BFGS: 59 16:07:33 -79.104802 0.1484 BFGS: 60 16:07:33 -79.112235 0.1614 BFGS: 61 16:07:33 -79.116684 0.1518 BFGS: 62 16:07:33 -79.118135 0.1380 BFGS: 63 16:07:33 -79.119505 0.1258 BFGS: 64 16:07:33 -79.121669 0.1156 BFGS: 65 16:07:33 -79.125797 0.1098 BFGS: 66 16:07:33 -79.133192 0.1077 BFGS: 67 16:07:33 -79.140226 0.1038 BFGS: 68 16:07:33 -79.147277 0.0970 BFGS: 69 16:07:33 -79.154162 0.0912 BFGS: 70 16:07:33 -79.160640 0.0836 BFGS: 71 16:07:33 -79.166490 0.0736 BFGS: 72 16:07:33 -79.171518 0.0615 BFGS: 73 16:07:33 -79.175555 0.0475 BFGS: 74 16:07:33 -79.178434 0.0314 BFGS: 75 16:07:33 -79.179980 0.0127 BFGS: 76 16:07:33 -79.180187 0.0014 BFGS: 77 16:07:33 -79.180191 0.0006 BFGS: 78 16:07:33 -79.180194 0.0003 BFGS: 79 16:07:33 -79.180194 0.0001 BFGS: 80 16:07:33 -79.180194 0.0000 BFGS: 81 16:07:33 -79.180194 0.0000 BFGS: 82 16:07:33 -79.180194 0.0000 BFGS: 83 16:07:33 -79.180194 0.0000 BFGS: 84 16:07:33 -79.180194 0.0000 Minimization converged after 84 steps. Maximum force component: 3.0822043835120782e-09 eV/Angstrom Maximum stress component: 4.9346381378506165e-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'] basis = [[2.33115727e-33 2.47862051e-32 2.26680100e-01] [6.66666667e-01 3.33333333e-01 5.60013434e-01] [3.33333333e-01 6.66666667e-01 8.93346767e-01] [1.00000000e+00 1.00000000e+00 7.73319900e-01] [6.66666667e-01 3.33333333e-01 1.06653233e-01] [3.33333333e-01 6.66666667e-01 4.39986566e-01] [7.34904173e-01 7.70816901e-01 2.62665564e-01] [2.29183099e-01 9.64087271e-01 2.62665564e-01] [3.59127286e-02 2.65095827e-01 2.62665564e-01] [4.01570839e-01 1.04150235e-01 5.95998897e-01] [8.95849765e-01 2.97420605e-01 5.95998897e-01] [7.02579395e-01 5.98429161e-01 5.95998897e-01] [6.82375059e-02 4.37483568e-01 9.29332230e-01] [5.62516432e-01 6.30753938e-01 9.29332230e-01] [3.69246062e-01 9.31762494e-01 9.29332230e-01] [2.65095827e-01 2.29183099e-01 7.37334436e-01] [7.70816901e-01 3.59127286e-02 7.37334436e-01] [9.64087271e-01 7.34904173e-01 7.37334436e-01] [9.31762494e-01 5.62516432e-01 7.06677696e-02] [4.37483568e-01 3.69246062e-01 7.06677696e-02] [6.30753938e-01 6.82375059e-02 7.06677696e-02] [5.98429161e-01 8.95849765e-01 4.04001103e-01] [1.04150235e-01 7.02579395e-01 4.04001103e-01] [2.97420605e-01 4.01570839e-01 4.04001103e-01]] cellpar = Cell([[9.187551164855439, 1.7485851716545925e-13, -1.459399316335076e-16], [-4.593775582427874, 7.956652707334031, -1.081246081837832e-16], [-8.970831695663266e-17, 4.4667059494791005e-15, 5.134220231975452]]) forces = [[-5.38543597e-26 2.68147919e-24 3.08220438e-09] [-5.38546113e-26 2.68147875e-24 3.08220438e-09] [-5.38546113e-26 2.68147910e-24 3.08220438e-09] [ 5.38538752e-26 -2.68147817e-24 -3.08220438e-09] [ 5.38542087e-26 -2.68147840e-24 -3.08220438e-09] [ 5.38542087e-26 -2.68147840e-24 -3.08220438e-09] [-7.45939498e-10 -1.60863921e-10 3.49699322e-10] [ 5.12281991e-10 -5.65570595e-10 3.49699322e-10] [ 2.33657507e-10 7.26434515e-10 3.49699322e-10] [-7.45939498e-10 -1.60863921e-10 3.49699322e-10] [ 5.12281991e-10 -5.65570595e-10 3.49699322e-10] [ 2.33657507e-10 7.26434515e-10 3.49699322e-10] [-7.45939498e-10 -1.60863921e-10 3.49699322e-10] [ 5.12281991e-10 -5.65570595e-10 3.49699322e-10] [ 2.33657507e-10 7.26434515e-10 3.49699322e-10] [ 7.45939498e-10 1.60863921e-10 -3.49699322e-10] [-5.12281991e-10 5.65570595e-10 -3.49699322e-10] [-2.33657507e-10 -7.26434515e-10 -3.49699322e-10] [ 7.45939498e-10 1.60863921e-10 -3.49699322e-10] [-5.12281991e-10 5.65570595e-10 -3.49699322e-10] [-2.33657507e-10 -7.26434515e-10 -3.49699322e-10] [ 7.45939498e-10 1.60863921e-10 -3.49699322e-10] [-5.12281991e-10 5.65570595e-10 -3.49699322e-10] [-2.33657507e-10 -7.26434515e-10 -3.49699322e-10]] stress = [ 4.93463814e-11 4.93463814e-11 -3.99143442e-11 -6.01951788e-26 -5.43769336e-27 4.68832550e-26] energy per atom = -3.299174736107238 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0