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
