From h.zhang at fz-juelich.de Wed Sep 9 09:04:27 2009 From: h.zhang at fz-juelich.de (Zhang, Hongbin) Date: Wed, 9 Sep 2009 09:04:27 +0200 Subject: [Wannier] Convergence problem of wannierisation Message-ID: 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 ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 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 ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ From wieferink at uni-muenster.de Fri Sep 25 16:34:35 2009 From: wieferink at uni-muenster.de (Juergen Wieferink) Date: Fri, 25 Sep 2009 16:34:35 +0200 Subject: [Wannier] Multiple calls in library mode Message-ID: <200909251634.35245.wieferink@uni-muenster.de> Hi list, recently, I have implemented spin-polarization within my DFT code. The simplest way to adjust the interface to wannier90 seemed to be to call wannier_setup() and wannier_run() separatly for each spin channel. But these subroutines are not designed to be called more than once within the run of a program. After applying the attached patch, it seems to work, however. Are there any other known problems with calling wannier_setup() and wannier_run() more than once? Best regards, Juergen -- Juergen Wieferink AG Pollmann Institute of Solid State Physics University of Muenster -------------- next part -------------- A non-text attachment was scrubbed... Name: w90-recallable.patch Type: text/x-diff Size: 1605 bytes Desc: not available URL: