QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: yasheng on May 25, 2016, 13:47
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Hi All,
In some of my calculations about copper, the electronic steps didn't reach to the convergence criteria even after 100 steps. My input geometry is totally fine.
I have several calculations about electronic step convergence:
(1) if the calculation is not converged in 100 steps in the first iteration, should we stop the calculation ?
I used VASP in the past, and I know that if the electronic steps are not converge within 60 steps, it may never converge to a correct point.
(2) what parameters should we change in order to improve the convergence of electronic steps? is it advisable to reduce the default value of 100?
this will save lots of computational time.
(3) why electronic steps starts from the beginning after some point? for example, it started again after 69 steps in the following.
| 59 E = -1246.98 dE = 4.368101e-05 dH = 1.786340e-04 |
| 60 E = -1246.98 dE = 5.037624e-06 dH = 3.781145e-04 |
| 61 E = -1246.98 dE = 9.507093e-05 dH = 3.482599e-04 |
| 62 E = -1246.98 dE = 3.373443e-04 dH = 2.369808e-04 |
| 63 E = -1246.98 dE = 4.426763e-05 dH = 2.682930e-04 |
| 64 E = -1246.98 dE = 2.668267e-04 dH = 3.610266e-04 |
| 65 E = -1246.98 dE = 9.848244e-05 dH = 3.206175e-04 |
| 66 E = -1246.98 dE = 3.940795e-05 dH = 3.459671e-04 |
| 67 E = -1246.98 dE = 1.658013e-04 dH = 2.997976e-04 |
| 68 E = -1246.98 dE = 8.704261e-04 dH = 2.078371e-04 |
| 69 E = -1246.98 dE = 7.643722e-05 dH = 8.128114e-05 |
| 0 E = -1240.08 dE = 7.133912e+00 dH = 5.366699e-01 |
| 1 E = -1245.98 dE = 5.897190e+00 dH = 5.358317e+00 |
| 2 E = -1246.64 dE = 6.591385e-01 dH = 3.501596e+00 |
| 3 E = -1246.8 dE = 1.580933e-01 dH = 1.868855e+00 |
| 4 E = -1246.79 dE = 1.079831e-02 dH = 8.475331e-01 |
| 5 E = -1246.95 dE = 1.641210e-01 dH = 6.761916e-01 |
| 6 E = -1246.96 dE = 6.106092e-03 dH = 4.737110e-01 |
| 7 E = -1246.97 dE = 1.202358e-02 dH = 1.909652e-01 |
| 8 E = -1246.97 dE = 1.065937e-03 dH = 3.931564e-02 |
| 9 E = -1246.97 dE = 2.437046e-03 dH = 1.370048e-02 |
| 10 E = -1246.98 dE = 9.912009e-03 dH = 3.337312e-02 |
| 11 E = -1246.98 dE = 4.820900e-03 dH = 2.640971e-02 |
| 12 E = -1246.98 dE = 3.684409e-05 dH = 8.895276e-03 |
| 13 E = -1246.98 dE = 8.344278e-04 dH = 3.821078e-03 |
| 14 E = -1246.98 dE = 1.638135e-03 dH = 6.302628e-03 |
| 15 E = -1246.98 dE = 1.240433e-03 dH = 1.027380e-02 |
| 16 E = -1246.98 dE = 1.089459e-03 dH = 5.556997e-04 |
| 17 E = -1246.98 dE = 8.822298e-04 dH = 3.933145e-03 |
| 18 E = -1246.98 dE = 9.524512e-06 dH = 2.462810e-03 |
| 19 E = -1246.98 dE = 9.289255e-05 dH = 1.617952e-03 |
| 20 E = -1246.98 dE = 2.153109e-04 dH = 1.161249e-03 |
| 21 E = -1246.98 dE = 5.167325e-05 dH = 1.477218e-03 |
| 22 E = -1246.98 dE = 4.377269e-04 dH = 1.034787e-03 |
| 23 E = -1246.98 dE = 1.893979e-04 dH = 9.943237e-04 |
| 24 E = -1246.98 dE = 4.862780e-06 dH = 9.702297e-04 |
| 25 E = -1246.98 dE = 7.823002e-04 dH = 5.141970e-04 |
| 26 E = -1246.98 dE = 3.856066e-04 dH = 1.698921e-04 |
| 27 E = -1246.98 dE = 1.709571e-04 dH = 9.964521e-05 |
| 28 E = -1246.98 dE = 3.393021e-05 dH = 1.800448e-04 |
| 29 E = -1246.98 dE = 6.983680e-05 dH = 1.679977e-04 |
| 30 E = -1246.98 dE = 6.341396e-05 dH = 3.965932e-04 |
| 31 E = -1246.98 dE = 6.383113e-06 dH = 2.823209e-04 |
| 32 E = -1246.98 dE = 2.617392e-04 dH = 7.945525e-04 |
| 33 E = -1246.98 dE = 2.820209e-05 dH = 2.956263e-04 |
| 34 E = -1246.98 dE = 5.057286e-04 dH = 5.262334e-04 |
| 35 E = -1246.98 dE = 1.126218e-04 dH = 3.567578e-04 |
| 36 E = -1246.98 dE = 4.158436e-04 dH = 1.609217e-04 |
| 37 E = -1246.98 dE = 4.359349e-05 dH = 3.023100e-04 |
| 38 E = -1246.98 dE = 1.468934e-04 dH = 2.954770e-04 |
| 39 E = -1246.98 dE = 1.901036e-04 dH = 6.994830e-04 |
| 40 E = -1246.98 dE = 7.926310e-05 dH = 3.444326e-04 |
| 41 E = -1246.98 dE = 4.935276e-05 dH = 4.498115e-04 |
| 42 E = -1246.98 dE = 3.897832e-04 dH = 2.519534e-04 |
| 43 E = -1246.98 dE = 1.439375e-04 dH = 3.627114e-04 |
| 44 E = -1246.98 dE = 2.911566e-04 dH = 1.956029e-04 |
| 45 E = -1246.98 dE = 7.856301e-04 dH = 9.814072e-04 |
| 46 E = -1246.98 dE = 6.784452e-04 dH = 7.064373e-04 |
| 47 E = -1246.98 dE = 8.100505e-05 dH = 4.376287e-04 |
| 48 E = -1246.98 dE = 1.192990e-04 dH = 6.228031e-04 |
| 49 E = -1246.98 dE = 1.241586e-04 dH = 3.297124e-04 |
| 50 E = -1246.98 dE = 1.454019e-04 dH = 1.548489e-04 |
| 51 E = -1246.98 dE = 8.201463e-05 dH = 3.108167e-04 |
| 52 E = -1246.98 dE = 7.783803e-06 dH = 2.167382e-04 |
| 53 E = -1246.98 dE = 8.125655e-05 dH = 2.073250e-04 |
| 54 E = -1246.98 dE = 3.285735e-05 dH = 1.864037e-04 |
| 55 E = -1246.98 dE = 2.633893e-04 dH = 1.238985e-04 |
| 56 E = -1246.98 dE = 6.812591e-05 dH = 5.054434e-04 |
| 57 E = -1246.98 dE = 1.949805e-04 dH = 5.283629e-04 |
| 58 E = -1246.98 dE = 3.995733e-04 dH = 5.910200e-04 |
| 59 E = -1246.98 dE = 4.368101e-05 dH = 1.786340e-04 |
| 60 E = -1246.98 dE = 5.037624e-06 dH = 3.781145e-04 |
| 61 E = -1246.98 dE = 9.507093e-05 dH = 3.482599e-04 |
| 62 E = -1246.98 dE = 3.373443e-04 dH = 2.369808e-04 |
| 63 E = -1246.98 dE = 4.426763e-05 dH = 2.682930e-04 |
| 64 E = -1246.98 dE = 2.668267e-04 dH = 3.610266e-04 |
| 65 E = -1246.98 dE = 9.848244e-05 dH = 3.206175e-04 |
| 66 E = -1246.98 dE = 3.940795e-05 dH = 3.459671e-04 |
| 67 E = -1246.98 dE = 1.658013e-04 dH = 2.997976e-04 |
| 68 E = -1246.98 dE = 8.704261e-04 dH = 2.078371e-04 |
| 69 E = -1246.98 dE = 7.643722e-05 dH = 8.128114e-05 |
| 0 E = -1882.36 dE = 1.000000e+00 dH = 6.067669e+00 |
| 1 E = -1833.95 dE = 4.841249e+01 dH = 7.037779e+00 |
| 2 E = -1810.04 dE = 2.390600e+01 dH = 5.350522e+00 |
| 3 E = -1791.66 dE = 1.838052e+01 dH = 2.234977e+00 |
| 4 E = -1735.54 dE = 5.611930e+01 dH = 4.416265e+00 |
| 5 E = -1701.36 dE = 3.417818e+01 dH = 5.501291e+00 |
| 6 E = -1642.52 dE = 5.884085e+01 dH = 5.518763e+00 |
| 7 E = -1464.12 dE = 1.783996e+02 dH = 1.433231e+00 |
| 8 E = -1427.85 dE = 3.627378e+01 dH = 4.825174e+00 |
| 9 E = -1363.28 dE = 6.456355e+01 dH = 3.625207e+00 |
| 10 E = -1258.4 dE = 1.048804e+02 dH = 4.549404e+00 |
| 11 E = -1128.54 dE = 1.298649e+02 dH = 4.110742e+00 |
| 12 E = -1260.09 dE = 1.315525e+02 dH = 4.602126e+00 |
| 13 E = -1198.28 dE = 6.180775e+01 dH = 4.084041e+00 |
| 14 E = -1255.58 dE = 5.730084e+01 dH = 3.162926e+00 |
| 15 E = -1252.42 dE = 3.168528e+00 dH = 3.119855e+00 |
| 16 E = -1241.24 dE = 1.117826e+01 dH = 1.880646e+00 |
| 17 E = -1240.75 dE = 4.828016e-01 dH = 8.987117e-01 |
| 18 E = -1249.8 dE = 9.049734e+00 dH = 6.805762e-01 |
| 19 E = -1248.74 dE = 1.061370e+00 dH = 1.054618e+00 |
| 20 E = -1247.7 dE = 1.040881e+00 dH = 1.495604e+00 |
| 21 E = -1249.74 dE = 2.037401e+00 dH = 2.107647e+00 |
| 22 E = -1249.64 dE = 9.864629e-02 dH = 1.021257e+00 |
| 23 E = -1250.2 dE = 5.639451e-01 dH = 1.983735e+00 |
| 24 E = -1250.29 dE = 8.755569e-02 dH = 5.740049e-01 |
| 25 E = -1249.84 dE = 4.523109e-01 dH = 3.277143e-01 |
| 26 E = -1249.89 dE = 4.685521e-02 dH = 5.562099e-01 |
| 27 E = -1249.66 dE = 2.310822e-01 dH = 7.267690e-02 |
| 28 E = -1249.51 dE = 1.490509e-01 dH = 7.603825e-02 |
| 29 E = -1249.4 dE = 1.080561e-01 dH = 6.337958e-02 |
| 30 E = -1249.24 dE = 1.552938e-01 dH = 5.827491e-02 |
| 31 E = -1249.11 dE = 1.374645e-01 dH = 2.121851e-01 |
| 32 E = -1248.8 dE = 3.035046e-01 dH = 1.141630e-01 |
| 33 E = -1248.54 dE = 2.660745e-01 dH = 1.195414e-01 |
| 34 E = -1248.66 dE = 1.211605e-01 dH = 1.374716e-01 |
| 35 E = -1248.33 dE = 3.235166e-01 dH = 1.749701e-01 |
| 36 E = -1248.89 dE = 5.521320e-01 dH = 1.678867e-01 |
| 37 E = -1248.82 dE = 6.499798e-02 dH = 8.308392e-02 |
| 38 E = -1248.45 dE = 3.665205e-01 dH = 8.291147e-02 |
| 39 E = -1248.36 dE = 9.757033e-02 dH = 2.892037e-02 |
| 40 E = -1248.33 dE = 2.316366e-02 dH = 9.320179e-03 |
| 41 E = -1248.23 dE = 1.068255e-01 dH = 1.631200e-02 |
| 42 E = -1248.24 dE = 1.573642e-02 dH = 5.288879e-02 |
| 43 E = -1248.15 dE = 9.290926e-02 dH = 1.867815e-01 |
| 44 E = -1248.27 dE = 1.187675e-01 dH = 1.736181e-01 |
| 45 E = -1248.24 dE = 3.177988e-02 dH = 1.726686e-01 |
| 46 E = -1248.18 dE = 5.153241e-02 dH = 1.294110e-01 |
| 47 E = -1248.22 dE = 3.244608e-02 dH = 1.229320e-01 |
| 48 E = -1248.29 dE = 7.383300e-02 dH = 1.398366e-01 |
| 49 E = -1248.31 dE = 2.171091e-02 dH = 1.599282e-01 |
| 50 E = -1248.3 dE = 1.519373e-02 dH = 1.375734e-01 |
| 51 E = -1248.22 dE = 8.234712e-02 dH = 1.348202e-01 |
| 52 E = -1248.58 dE = 3.649897e-01 dH = 2.215037e-01 |
| 53 E = -1248.22 dE = 3.594950e-01 dH = 8.292831e-01 |
| 54 E = -1248.2 dE = 2.085510e-02 dH = 3.464766e-01 |
| 55 E = -1248.15 dE = 5.312470e-02 dH = 1.648532e-01 |
| 56 E = -1248.09 dE = 6.081219e-02 dH = 1.446280e-01 |
| 57 E = -1248.38 dE = 2.954833e-01 dH = 1.065944e-01 |
| 58 E = -1248.22 dE = 1.606034e-01 dH = 3.255567e-01 |
| 59 E = -1248.28 dE = 5.860497e-02 dH = 9.369000e-02 |
| 60 E = -1248.27 dE = 1.291658e-02 dH = 1.386736e-01 |
| 61 E = -1248.26 dE = 3.939103e-03 dH = 8.413962e-02 |
| 62 E = -1248.28 dE = 1.781312e-02 dH = 6.247571e-02 |
| 63 E = -1248.26 dE = 1.761659e-02 dH = 8.986680e-02 |
| 64 E = -1248.26 dE = 3.571593e-03 dH = 2.317541e-01 |
| 65 E = -1248.25 dE = 1.219146e-02 dH = 2.250882e-01 |
| 66 E = -1248.27 dE = 2.248085e-02 dH = 1.995572e-01 |
| 67 E = -1248.28 dE = 1.477984e-02 dH = 1.713155e-01 |
| 68 E = -1248.29 dE = 3.849397e-03 dH = 1.725724e-01 |
| 69 E = -1248.36 dE = 7.267757e-02 dH = 1.977118e-01 |
| 70 E = -1248.39 dE = 2.727319e-02 dH = 2.573875e-01 |
| 71 E = -1248.43 dE = 4.158194e-02 dH = 1.640678e-01 |
| 72 E = -1248.7 dE = 2.681047e-01 dH = 1.666716e-01 |
| 73 E = -1248.32 dE = 3.736997e-01 dH = 9.621360e-02 |
| 74 E = -1248.9 dE = 5.748281e-01 dH = 1.671356e-01 |
| 75 E = -1248.95 dE = 5.283278e-02 dH = 1.075695e-01 |
| 76 E = -1249.58 dE = 6.320382e-01 dH = 9.038592e-02 |
| 77 E = -1249.37 dE = 2.151298e-01 dH = 2.748379e-01 |
| 78 E = -1249.36 dE = 3.947792e-03 dH = 1.229512e-02 |
| 79 E = -1249.4 dE = 3.255573e-02 dH = 3.133533e-02 |
| 80 E = -1249.45 dE = 5.504497e-02 dH = 6.266675e-02 |
| 81 E = -1249.45 dE = 4.829902e-03 dH = 1.253767e-02 |
| 82 E = -1249.48 dE = 2.884770e-02 dH = 1.661798e-02 |
| 83 E = -1249.39 dE = 8.810238e-02 dH = 1.363815e-02 |
| 84 E = -1249.39 dE = 8.806872e-05 dH = 9.450606e-03 |
| 85 E = -1249.42 dE = 3.508018e-02 dH = 8.229976e-03 |
| 86 E = -1249.41 dE = 1.009751e-02 dH = 2.561655e-02 |
| 87 E = -1249.45 dE = 3.508158e-02 dH = 1.065961e-02 |
| 88 E = -1249.43 dE = 1.722503e-02 dH = 1.782128e-02 |
| 89 E = -1249.41 dE = 1.723503e-02 dH = 5.970437e-03 |
| 90 E = -1249.4 dE = 1.077678e-02 dH = 7.567715e-03 |
| 91 E = -1249.4 dE = 6.072105e-03 dH = 8.499632e-03 |
| 92 E = -1249.38 dE = 1.416951e-02 dH = 1.650589e-03 |
| 93 E = -1249.39 dE = 7.566025e-03 dH = 8.158411e-03 |
| 94 E = -1249.38 dE = 1.053725e-02 dH = 1.278916e-02 |
| 95 E = -1249.39 dE = 1.247416e-02 dH = 1.069797e-02 |
| 96 E = -1249.39 dE = 1.736192e-03 dH = 9.682433e-03 |
| 97 E = -1249.38 dE = 8.026485e-03 dH = 7.427185e-03 |
| 98 E = -1249.39 dE = 8.807522e-03 dH = 7.515198e-03 |
| 99 E = -1249.38 dE = 1.379312e-02 dH = 8.855507e-03 |
| Forces step = 1 E = -444275.63379 eV Max force = 6.23265 eV/Ang |
Thank you for your advice,
Yasheng
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The convergence problem of electronic calculation steps during SCF may come from the very sharp states near the Fermi level. There are several key parameters to be tuned:
1). The searing parameter (i.e., the electron temperature in the Fermi-Dirac distribution);
2). The parameters in charge mixing;
3). Switch on the spin-polarization calculations from the non-spin-polarizations.
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The reason it starts again from 69 is that it has converged at that point. I guess you are making a structural optimization, so this is where it starts the next step of that.