[Wannier] Convergence problem of wannierisation

Zhang, Hongbin h.zhang at fz-juelich.de
Wed Sep 9 09:04:27 CEST 2009


Dear all,

At present I am trying to play with Wannier 90 to calculate some properties like anomalous Hall effect. However, I found that sometimes it is hard to get the convergence of minimazation of both the Omega_I and Omega, that is, disentanglement and wannierization. This is true especially for the latter. I have tried on hcp Co, following the paper by E. Roman (Phys. Rev. Lett. 103, 097203). However, after 5000 iterations, the wannierisation converges to only 1E-7 (enough already? )  like below (Disentanglement has been achieved to 1E-10):

   4984    -0.148E-06     0.0003041075      106.4767765619   90254.25  <-- CONV
   4985     0.875E-05     0.0001849761      106.4767853125   90269.00  <-- CONV
   4986    -0.736E-05     0.0023025636      106.4767779520   90288.01  <-- CONV
   4987    -0.155E-05     0.0010750558      106.4767764030   90301.06  <-- CONV
   4988    -0.660E-06     0.0005507459      106.4767757427   90312.06  <-- CONV
   4989    -0.856E-07     0.0002900457      106.4767756571   90329.45  <-- CONV
   4990    -0.695E-07     0.0001142533      106.4767755876   90345.29  <-- CONV
   4991     0.000E+00     0.0001822559      106.4767755865   90350.65  <-- CONV
   4992    -0.436E-07     0.0001817570      106.4767755429   90369.36  <-- CONV
   4993    -0.488E-07     0.0001090447      106.4767754941   90383.58  <-- CONV
   4994     0.000E+00     0.0001206043      106.4767754934   90387.75  <-- CONV
   4995    -0.697E-07     0.0001203373      106.4767754237   90403.39  <-- CONV
   4996    -0.312E-06     0.0005823860      106.4767751115   90416.78  <-- CONV
   4997    -0.471E-07     0.0001267525      106.4767750644   90433.15  <-- CONV
   4998    -0.410E-07     0.0001274398      106.4767750233   90451.88  <-- CONV
   4999     0.000E+00     0.0001121615      106.4767750226   90459.01  <-- CONV
   5000    -0.797E-07     0.0001117099      106.4767749430   90477.35  <-- CONV

I have tried also different initial projections, but it does not help so much. So could you please tell me how to speed up the convergence process? And how to achieve better convergence?

I do not see a lot parameters to play with from the input file. Any suggestion is appreciated.

Best wishes,

Hongbin Zhang

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Forschungszentrum Juelich GmbH
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Vorsitzende des Aufsichtsrats: MinDir'in Baerbel Brumme-Bothe
Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender),
Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt,
Prof. Dr. Sebastian M. Schmidt
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