QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: yasheng on May 9, 2016, 11:38
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Hi All,
when I grep 'E =' ATK.log file. I found that the electronic steps reach 99 steps.
| 0 E = -3120.38 dE = 1.000000e+00 dH = 9.156092e-01 |
| 1 E = -3122.86 dE = 2.481214e+00 dH = 2.043554e+00 |
| 2 E = -3005.36 dE = 1.175055e+02 dH = 1.411221e+00 |
| 3 E = -2928.19 dE = 7.716436e+01 dH = 1.846104e+00 |
| 4 E = -2744.68 dE = 1.835185e+02 dH = 9.779712e-01 |
| 5 E = -2476.14 dE = 2.685402e+02 dH = 1.556035e+00 |
| 6 E = -2086.01 dE = 3.901296e+02 dH = 2.028274e+00 |
| 7 E = -2106.68 dE = 2.067718e+01 dH = 2.275312e+00 |
| 8 E = -2128.48 dE = 2.179536e+01 dH = 5.751838e-01 |
| 9 E = -2130.02 dE = 1.544196e+00 dH = 5.585487e-01 |
| 10 E = -2161.4 dE = 3.137318e+01 dH = 6.746148e-01 |
| 11 E = -2112.19 dE = 4.920795e+01 dH = 2.617469e-01 |
| 12 E = -2154.86 dE = 4.267394e+01 dH = 9.382100e-01 |
| 13 E = -2114.31 dE = 4.055478e+01 dH = 4.302034e-01 |
| 14 E = -2142.26 dE = 2.795174e+01 dH = 2.441934e-01 |
| 15 E = -2144.26 dE = 1.996656e+00 dH = 1.438222e-01 |
| 16 E = -2137.19 dE = 7.068719e+00 dH = 2.078341e-01 |
| 17 E = -2137.13 dE = 6.002142e-02 dH = 7.759038e-02 |
| 18 E = -2134.28 dE = 2.847862e+00 dH = 1.431243e-01 |
| 19 E = -2133.86 dE = 4.205469e-01 dH = 1.442786e-01 |
| 20 E = -2133.16 dE = 6.996913e-01 dH = 6.235445e-02 |
| 21 E = -2130.28 dE = 2.876902e+00 dH = 4.525345e-02 |
| 22 E = -2128.43 dE = 1.852153e+00 dH = 2.999294e-02 |
| 23 E = -2129.47 dE = 1.039497e+00 dH = 1.466168e-01 |
| 24 E = -2127.7 dE = 1.769423e+00 dH = 9.359137e-02 |
| 25 E = -2127.95 dE = 2.529248e-01 dH = 4.198908e-02 |
| 26 E = -2128.03 dE = 7.928113e-02 dH = 3.385178e-02 |
| 27 E = -2128.08 dE = 4.786725e-02 dH = 3.058078e-02 |
| 28 E = -2127.7 dE = 3.811608e-01 dH = 2.934676e-02 |
| 29 E = -2127.65 dE = 4.422618e-02 dH = 1.748329e-02 |
| 30 E = -2127.77 dE = 1.160291e-01 dH = 2.429335e-02 |
| 31 E = -2127.89 dE = 1.157073e-01 dH = 3.678825e-02 |
| 32 E = -2127.86 dE = 2.339047e-02 dH = 6.501941e-03 |
| 33 E = -2127.83 dE = 2.752474e-02 dH = 7.555065e-03 |
| 34 E = -2127.94 dE = 1.064562e-01 dH = 1.006087e-02 |
| 35 E = -2127.96 dE = 1.470919e-02 dH = 1.228292e-02 |
| 36 E = -2128.08 dE = 1.265910e-01 dH = 1.047672e-02 |
| 37 E = -2128.21 dE = 1.256001e-01 dH = 1.656544e-02 |
| 38 E = -2128.3 dE = 9.222633e-02 dH = 1.735286e-02 |
| 39 E = -2128.15 dE = 1.484133e-01 dH = 1.145145e-02 |
| 40 E = -2128.11 dE = 4.595075e-02 dH = 1.036567e-02 |
| 41 E = -2128.43 dE = 3.269231e-01 dH = 1.069631e-02 |
| 42 E = -2128.42 dE = 1.458340e-02 dH = 8.598523e-03 |
| 43 E = -2128.68 dE = 2.646737e-01 dH = 6.459679e-03 |
| 44 E = -2127.93 dE = 7.580965e-01 dH = 1.129997e-02 |
| 45 E = -2128.31 dE = 3.810412e-01 dH = 8.977869e-03 |
| 46 E = -2128.34 dE = 3.655814e-02 dH = 7.588937e-03 |
| 47 E = -2128.24 dE = 9.821507e-02 dH = 6.531221e-03 |
| 48 E = -2128.38 dE = 1.385892e-01 dH = 5.199533e-03 |
| 49 E = -2128.46 dE = 7.272182e-02 dH = 6.722875e-03 |
| 50 E = -2128.37 dE = 8.466164e-02 dH = 7.014322e-03 |
| 51 E = -2128.43 dE = 5.958694e-02 dH = 6.872376e-03 |
| 52 E = -2128.5 dE = 7.168696e-02 dH = 6.823932e-03 |
| 53 E = -2128.46 dE = 4.319734e-02 dH = 1.324042e-02 |
| 54 E = -2128.45 dE = 7.807163e-03 dH = 1.510845e-02 |
| 55 E = -2128.71 dE = 2.620210e-01 dH = 7.716960e-03 |
| 56 E = -2128.71 dE = 3.520707e-03 dH = 1.307016e-02 |
| 57 E = -2128.61 dE = 9.764549e-02 dH = 6.829846e-03 |
| 58 E = -2128.72 dE = 1.056079e-01 dH = 1.382678e-02 |
| 59 E = -2128.88 dE = 1.621010e-01 dH = 7.419926e-03 |
| 60 E = -2128.88 dE = 4.776221e-03 dH = 1.174907e-02 |
| 61 E = -2128.89 dE = 4.100019e-03 dH = 9.424611e-03 |
| 62 E = -2128.87 dE = 2.231868e-02 dH = 1.187619e-02 |
| 63 E = -2128.89 dE = 2.303832e-02 dH = 7.733566e-03 |
| 64 E = -2130.09 dE = 1.204441e+00 dH = 6.262616e-03 |
| 65 E = -2129.21 dE = 8.814846e-01 dH = 1.811439e-02 |
| 66 E = -2129.29 dE = 7.959702e-02 dH = 1.331102e-02 |
| 67 E = -2129.31 dE = 2.024306e-02 dH = 7.145593e-03 |
| 68 E = -2129.65 dE = 3.385657e-01 dH = 5.462371e-03 |
| 69 E = -2129.76 dE = 1.086977e-01 dH = 5.916138e-03 |
| 70 E = -2129.7 dE = 6.238715e-02 dH = 8.563118e-03 |
| 71 E = -2129.94 dE = 2.407391e-01 dH = 1.764720e-02 |
| 72 E = -2129.95 dE = 9.032734e-03 dH = 5.205347e-03 |
| 73 E = -2131.16 dE = 1.212229e+00 dH = 7.402576e-03 |
| 74 E = -2130.47 dE = 6.922343e-01 dH = 6.328363e-03 |
| 75 E = -2130.51 dE = 4.514886e-02 dH = 1.568035e-02 |
| 76 E = -2130.7 dE = 1.874680e-01 dH = 1.803991e-02 |
| 77 E = -2130.67 dE = 3.448696e-02 dH = 6.911928e-03 |
| 78 E = -2130.62 dE = 4.690180e-02 dH = 1.752408e-02 |
| 79 E = -2130.77 dE = 1.556516e-01 dH = 3.812075e-03 |
| 80 E = -2130.82 dE = 5.045995e-02 dH = 4.424986e-03 |
| 81 E = -2130.94 dE = 1.155262e-01 dH = 2.389197e-03 |
| 82 E = -2130.88 dE = 6.105188e-02 dH = 2.222446e-03 |
| 83 E = -2130.85 dE = 2.694612e-02 dH = 2.610646e-03 |
| 84 E = -2130.93 dE = 7.440007e-02 dH = 2.192622e-03 |
| 85 E = -2130.99 dE = 5.909537e-02 dH = 8.405361e-03 |
| 86 E = -2130.98 dE = 6.852078e-03 dH = 5.757040e-03 |
| 87 E = -2130.98 dE = 3.309174e-03 dH = 6.572096e-03 |
| 88 E = -2131.01 dE = 2.599175e-02 dH = 9.596442e-03 |
| 89 E = -2130.98 dE = 2.919382e-02 dH = 1.267724e-02 |
| 90 E = -2130.98 dE = 1.957329e-04 dH = 3.197838e-03 |
| 91 E = -2130.99 dE = 1.351047e-02 dH = 2.446070e-03 |
| 92 E = -2131.01 dE = 1.396774e-02 dH = 7.265494e-03 |
| 93 E = -2131.03 dE = 2.108273e-02 dH = 2.595500e-03 |
| 94 E = -2131.04 dE = 1.060733e-02 dH = 5.025833e-03 |
| 95 E = -2131.07 dE = 3.387715e-02 dH = 1.077058e-03 |
| 96 E = -2131.08 dE = 8.141124e-03 dH = 3.065652e-03 |
| 97 E = -2131.13 dE = 4.677530e-02 dH = 1.240023e-03 |
| 98 E = -2131.17 dE = 4.429964e-02 dH = 1.311250e-03 |
| 99 E = -2131.17 dE = 3.661235e-03 dH = 3.585276e-03 |
| Forces step = 0 E = -765203.31173 eV Max force = 6.01682 eV/Ang |
| 0 E = -2118.99 dE = 1.307429e+01 dH = 5.677275e-01 |
| 1 E = -2117.65 dE = 1.342347e+00 dH = 8.545998e+00 |
| 2 E = -2130.64 dE = 1.298971e+01 dH = 1.368381e+00 |
| 3 E = -2130.34 dE = 2.990192e-01 dH = 5.399655e-01 |
| 4 E = -2130.26 dE = 8.276882e-02 dH = 2.834258e-01 |
| 5 E = -2130.76 dE = 5.029129e-01 dH = 2.884718e-01 |
| 6 E = -2130.99 dE = 2.261107e-01 dH = 2.414735e-01 |
| 7 E = -2131.04 dE = 5.457027e-02 dH = 1.995534e-01 |
| 8 E = -2131.35 dE = 3.043243e-01 dH = 1.756956e-01 |
| 9 E = -2131.43 dE = 8.419230e-02 dH = 9.013535e-02 |
| 10 E = -2131.82 dE = 3.874846e-01 dH = 6.139603e-02 |
| 11 E = -2131.75 dE = 6.761264e-02 dH = 1.283102e-01 |
| 12 E = -2131.46 dE = 2.894077e-01 dH = 8.679698e-02 |
| 13 E = -2131.56 dE = 9.478036e-02 dH = 5.197840e-02 |
| 14 E = -2131.51 dE = 4.699720e-02 dH = 3.066682e-02 |
| 15 E = -2131.53 dE = 1.983248e-02 dH = 1.464429e-02 |
| 16 E = -2131.56 dE = 3.158557e-02 dH = 1.316957e-02 |
| 17 E = -2131.54 dE = 2.124184e-02 dH = 3.637128e-03 |
| 18 E = -2131.55 dE = 1.033759e-02 dH = 8.870392e-03 |
| 19 E = -2131.54 dE = 6.541440e-03 dH = 1.244425e-03 |
| 20 E = -2131.54 dE = 7.432207e-03 dH = 1.963396e-03 |
| 21 E = -2131.54 dE = 7.376765e-03 dH = 4.893265e-03 |
| 22 E = -2131.54 dE = 7.781094e-03 dH = 9.721774e-04 |
| 23 E = -2131.54 dE = 4.308811e-05 dH = 7.574615e-04 |
| 24 E = -2131.54 dE = 1.345683e-03 dH = 8.990234e-04 |
| 25 E = -2131.53 dE = 3.716294e-03 dH = 4.996758e-04 |
| 26 E = -2131.52 dE = 1.313010e-02 dH = 9.519491e-04 |
| 27 E = -2131.52 dE = 3.816703e-04 dH = 9.281196e-04 |
| 28 E = -2131.51 dE = 4.067992e-03 dH = 4.110159e-04 |
| 29 E = -2131.52 dE = 1.665734e-03 dH = 5.675218e-04 |
| 30 E = -2131.51 dE = 2.477252e-03 dH = 8.082566e-05 |
| 31 E = -2131.51 dE = 8.079868e-04 dH = 4.331859e-04 |
| 32 E = -2131.51 dE = 9.851054e-04 dH = 4.430989e-04 |
| 33 E = -2131.51 dE = 9.158823e-04 dH = 3.458487e-04 |
| 34 E = -2131.51 dE = 6.604576e-04 dH = 1.359651e-04 |
| 35 E = -2131.51 dE = 5.106089e-04 dH = 9.351696e-05 |
| 36 E = -2131.51 dE = 3.261506e-04 dH = 1.114099e-04 |
| 37 E = -2131.51 dE = 4.740893e-05 dH = 1.884531e-04 |
| 38 E = -2131.51 dE = 3.952145e-04 dH = 1.509951e-04 |
| 39 E = -2131.51 dE = 7.164275e-04 dH = 1.479892e-04 |
| 40 E = -2131.51 dE = 2.393450e-04 dH = 1.192058e-04 |
| 41 E = -2131.51 dE = 4.333594e-04 dH = 1.013216e-04 |
| 42 E = -2131.51 dE = 7.294543e-05 dH = 9.508745e-05 |
| 0 E = -3165.16 dE = 1.000000e+00 dH = 8.590830e-01 |
| 1 E = -3145.11 dE = 2.005305e+01 dH = 1.860522e+00 |
| 2 E = -2975.81 dE = 1.692939e+02 dH = 6.782197e-01 |
| 3 E = -2867.75 dE = 1.080611e+02 dH = 1.728978e+00 |
| 4 E = -2679.19 dE = 1.885643e+02 dH = 1.117660e+00 |
| 5 E = -2466.46 dE = 2.127279e+02 dH = 1.739889e+00 |
| 6 E = -2162.54 dE = 3.039181e+02 dH = 2.411118e+00 |
| 7 E = -2138.27 dE = 2.427270e+01 dH = 1.484340e+00 |
| 8 E = -2137.64 dE = 6.331286e-01 dH = 8.422844e-01 |
| 9 E = -2147.56 dE = 9.920916e+00 dH = 5.037763e-01 |
| 10 E = -2162.55 dE = 1.499632e+01 dH = 3.173404e-01 |
| 11 E = -2152.88 dE = 9.670837e+00 dH = 2.978607e-01 |
| 12 E = -2154.23 dE = 1.347982e+00 dH = 2.124062e-01 |
| 13 E = -2158.18 dE = 3.948370e+00 dH = 1.690426e-01 |
| 14 E = -2148.94 dE = 9.240597e+00 dH = 1.603941e-01 |
| 15 E = -2151.51 dE = 2.572628e+00 dH = 6.609246e-02 |
| 16 E = -2150.12 dE = 1.386155e+00 dH = 1.245756e-01 |
| 17 E = -2150.2 dE = 7.328171e-02 dH = 9.572403e-02 |
| 18 E = -2146.92 dE = 3.282220e+00 dH = 6.575463e-02 |
| 19 E = -2146.12 dE = 8.005026e-01 dH = 8.811414e-02 |
| 20 E = -2146.24 dE = 1.220659e-01 dH = 4.365683e-02 |
| 21 E = -2140.69 dE = 5.544871e+00 dH = 6.767492e-02 |
| 22 E = -2138.88 dE = 1.816803e+00 dH = 1.169415e-01 |
| 23 E = -2139.08 dE = 2.060664e-01 dH = 2.628271e-02 |
| 24 E = -2138.41 dE = 6.679793e-01 dH = 4.470329e-02 |
| 25 E = -2138.74 dE = 3.262617e-01 dH = 1.779712e-01 |
| 26 E = -2139.06 dE = 3.204413e-01 dH = 2.023516e-02 |
| 27 E = -2139.05 dE = 7.304542e-03 dH = 2.633837e-02 |
| 28 E = -2139.14 dE = 9.087249e-02 dH = 1.680686e-02 |
| 29 E = -2139.07 dE = 7.494174e-02 dH = 1.631753e-02 |
| 30 E = -2139.06 dE = 8.668791e-03 dH = 1.761190e-02 |
| 31 E = -2138.99 dE = 7.135656e-02 dH = 7.443430e-03 |
| 32 E = -2139.05 dE = 6.286676e-02 dH = 6.427585e-03 |
| 33 E = -2139.08 dE = 3.095430e-02 dH = 6.345925e-03 |
| 34 E = -2139.09 dE = 4.960225e-03 dH = 6.571232e-03 |
| 35 E = -2139.23 dE = 1.395950e-01 dH = 9.435293e-03 |
| 36 E = -2139.21 dE = 1.741059e-02 dH = 9.803602e-03 |
| 37 E = -2139.49 dE = 2.803976e-01 dH = 9.645959e-03 |
| 38 E = -2139.63 dE = 1.415810e-01 dH = 6.218340e-03 |
| 39 E = -2139.75 dE = 1.164752e-01 dH = 1.262157e-02 |
| 40 E = -2139.62 dE = 1.243861e-01 dH = 8.630457e-03 |
| 41 E = -2140.41 dE = 7.869125e-01 dH = 1.056598e-02 |
| 42 E = -2139.43 dE = 9.837087e-01 dH = 8.795255e-03 |
| 43 E = -2139.63 dE = 2.046564e-01 dH = 1.011792e-02 |
| 44 E = -2140.04 dE = 4.073335e-01 dH = 8.513025e-03 |
| 45 E = -2140.26 dE = 2.225452e-01 dH = 5.526287e-03 |
| 46 E = -2140.98 dE = 7.218414e-01 dH = 6.323154e-03 |
| 47 E = -2140.79 dE = 1.936174e-01 dH = 4.605329e-03 |
| 48 E = -2140.85 dE = 5.756879e-02 dH = 1.269081e-02 |
| 49 E = -2140.45 dE = 3.940262e-01 dH = 1.184834e-02 |
| 50 E = -2140.46 dE = 7.328866e-03 dH = 1.482907e-02 |
| 51 E = -2140.78 dE = 3.203147e-01 dH = 5.347345e-03 |
| 52 E = -2141.76 dE = 9.761703e-01 dH = 6.954658e-03 |
| 53 E = -2141.72 dE = 3.772399e-02 dH = 4.766808e-03 |
| 54 E = -2141.61 dE = 1.111292e-01 dH = 7.298380e-03 |
| 55 E = -2141.18 dE = 4.284125e-01 dH = 7.566565e-03 |
| 56 E = -2141.24 dE = 6.086961e-02 dH = 8.397869e-03 |
| 57 E = -2141.25 dE = 7.097670e-03 dH = 1.001691e-02 |
| 58 E = -2141.21 dE = 4.080426e-02 dH = 3.372864e-03 |
| 59 E = -2141.42 dE = 2.142911e-01 dH = 4.315387e-03 |
| 60 E = -2141.5 dE = 7.996300e-02 dH = 1.061199e-02 |
| 61 E = -2141.4 dE = 1.011860e-01 dH = 7.818916e-03 |
| 62 E = -2141.37 dE = 3.025241e-02 dH = 5.869132e-03 |
| 63 E = -2141.58 dE = 2.115638e-01 dH = 4.165306e-03 |
| 64 E = -2141.54 dE = 4.151947e-02 dH = 6.003915e-03 |
| 65 E = -2141.52 dE = 1.650350e-02 dH = 1.018501e-02 |
| 66 E = -2141.58 dE = 5.779131e-02 dH = 5.811064e-03 |
| 67 E = -2141.64 dE = 5.362593e-02 dH = 5.269019e-03 |
| 68 E = -2141.65 dE = 1.956559e-02 dH = 5.613548e-03 |
| 69 E = -2141.63 dE = 2.175663e-02 dH = 4.967364e-03 |
| 70 E = -2141.68 dE = 5.176151e-02 dH = 2.156381e-03 |
| 71 E = -2141.74 dE = 5.792480e-02 dH = 6.326380e-03 |
| 72 E = -2141.76 dE = 1.836147e-02 dH = 3.623477e-03 |
And in the second Force step, after 42 electronic step, the electronic steps started again from 0.
Do you think the electronic steps reach 99 is normal?
and also, why the electronic steps start from the beginning after 42 steps?
Thank you for your ideas!
Yasheng
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100 steps is the default number of steps for the SCF loop in ATK, so this means that your calculation, probably, did not converge to the specified tolerance. If you loom directly in the log-file, you will see a warning about this after the 100th step (the count starts from 0).
The reason it stops after 42 in the second iteration is that it has converged to the specified tolerance. This is what you should consider normal behavior.
As the second step converges your calculation might still end up being usable, but I would advise you to check your results carefully, and be very cautious with using results directly from an unconverged calculation.
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Thanks. If the electronic step reaches the maximum of 100 and the converge criteria is still not reached, what parameters should we change? Please assume that the initial geometry has no problem. Thanks
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In 'Iteration control parameters', you may increase 'Maximum steps' from 100 to whatever you think is reasonable, e.g., 200.
However, it might also be that your computational settings are not appropriate, e.g., the number of k-points, electron temperature or some other setting. This may cause an instability of the self-consistent calculation. In this case, you should identify which of the computational settings (parameters) are responsible for the slow convergence.