[Wannier] convergence problem

Arash Mostofi a.mostofi at imperial.ac.uk
Sat Nov 9 10:26:13 CET 2013


Dear Wasim,

Thank you for your post to the mailing list. Before I get to your 
question, may I just remind you that we ask everyone on the mailing list 
to provide their name *and* affiliation in their posts - it is a simple 
thing to do.

Regarding your calculation for BaRuO3, have you checked the 
bandstructure to see whether the t2g/eg bands that you are trying to 
Wannierize are completely isolated from all other states in the 
Brillouin zone? If not, then you will need to disentangle them. You can 
find more information about disentanglement in Section 2.I of Rev Mod 
Phys 84, 1419 (2012) and, in more detail, in the original article on 
dealing with entangled bands, Phys Rev B 65 035109 (2001).

In any case, if you know what WFs you are looking for, it is a good idea 
to define specific projections in the "projections" block of the input 
file: leaving that block empty as you have done results in the use of 
randomly placed spherical orbitals as the initial guess for the WFs, 
which is not an optimal starting point for your system.

Best wishes,

Arash

--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 08/11/2013 13:16, Wasim Mondal wrote:
> Dear Wannier90 experts
>                           I am doing LDA+DMFT calculation of cubic
> peroskite system. I am using wien2wannier for generating Hamiltonian for
> DMFT calculation. After running the wien2wannier interface I have
> genarated Hamiltonian but I am not getting converged result. system is
> BaRuO3 in cubic phase. My Ru t2g and eg bands are in the energy range 5
> to -2 eV which  I have taken for the projection but not getting the
> converged result. please give some suggestion how I can get converged
> result. I am givng win file and convergence of the output. Please help me...
>
> iprint = 3
>   num_bands       =   5
>   num_wann        =   5
>   num_iter        = 10000
>   num_print_cycles =500
>   !conv_window = 20
>   !conv_tol = 0.0001
>   !conv_noise_amp = 1
>   !conv_noise_num = 3
>
>   !dis_froz_min     = 7.
>   !dis_froz_max     = 9.
>   dis_mix_ratio   = 0.5
>   write_proj = .true.
>   write_xyz = .true.
>   translate_home_cell = .true.
>
>   !SYSTEM
>
>   begin unit_cell_cart
>   ang
>     7.5700950   0.0000000   0.0000000
>     0.0000000   7.5700950   0.0000000
>     0.0000000   0.0000000   7.5700950
>   end unit_cell_cart
>
>   begin atoms_cart
> Ba  2.00296  2.00296  2.00296
> Ru  0.00000  0.00000  0.00000
> O   0.00000  0.00000  2.00296
> O   2.00296  0.00000  0.00000
> O   0.00000  2.00296  0.00000
>   end atoms_cart
>
>   begin projections
>   end projections
>
>   begin kpoint_path
>   end kpoint_path
>
>   bands_plot = .false.
>   wannier_plot = .false.
>   !restart = plot
>   hr_plot = .true.
>   !dist_cutoff = 10
>
>   kmesh_tol = 0.0001
>
>   ! KPOINTS
>
>   mp_grid :            8           8           8
>
>   begin kpoints
>    0.000000000  0.000000000  0.000000000
>    0.000000000  0.000000000  0.125000000
>    0.000000000  0.000000000  0.250000000
>    0.000000000  0.000000000  0.375000000
>    0.000000000  0.000000000  0.500000000
>    0.000000000  0.000000000  0.625000000
>    0.000000000  0.000000000  0.750000000
>    0.000000000  0.000000000  0.875000000
>    0.000000000  0.125000000  0.000000000
>    0.000000000  0.125000000  0.125000000
>    0.000000000  0.125000000  0.250000000
>    0.000000000  0.125000000  0.375000000
>    0.000000000  0.125000000  0.500000000
>    0.000000000  0.125000000  0.625000000
>    0.000000000  0.125000000  0.750000000
>    0.000000000  0.125000000  0.875000000
>    0.000000000  0.250000000  0.000000000
>    0.000000000  0.250000000  0.125000000
>    0.000000000  0.250000000  0.250000000
>    0.000000000  0.250000000  0.375000000
>    0.000000000  0.250000000  0.500000000
>    0.000000000  0.250000000  0.625000000
>    0.000000000  0.250000000  0.750000000
>    0.000000000  0.250000000  0.875000000
>    0.000000000  0.375000000  0.000000000
>    0.000000000  0.375000000  0.125000000
>    0.000000000  0.375000000  0.250000000
>    0.000000000  0.375000000  0.375000000
>    0.000000000  0.375000000  0.500000000
>    0.000000000  0.375000000  0.625000000
>    0.000000000  0.375000000  0.750000000
>    0.750000000  0.750000000  0.250000000
>    0.750000000  0.750000000  0.375000000
>    0.750000000  0.750000000  0.500000000
>    0.750000000  0.750000000  0.625000000
>    0.750000000  0.750000000  0.750000000
>    0.750000000  0.750000000  0.875000000
>    0.750000000  0.875000000  0.000000000
>    0.750000000  0.875000000  0.125000000
>    0.750000000  0.875000000  0.250000000
>    0.750000000  0.875000000  0.375000000
>    0.750000000  0.875000000  0.500000000
>    0.750000000  0.875000000  0.625000000
>    0.750000000  0.875000000  0.750000000
>    0.750000000  0.875000000  0.875000000
>    0.875000000  0.000000000  0.000000000
>    0.875000000  0.000000000  0.125000000
>    0.875000000  0.000000000  0.250000000
>    0.875000000  0.000000000  0.375000000
>    0.875000000  0.000000000  0.500000000
>    0.875000000  0.000000000  0.625000000
>    0.875000000  0.000000000  0.750000000
>    0.875000000  0.000000000  0.875000000
>    0.875000000  0.125000000  0.000000000
>    0.875000000  0.125000000  0.125000000
>    0.875000000  0.125000000  0.250000000
>    0.875000000  0.125000000  0.375000000
>    0.875000000  0.125000000  0.500000000
>    0.875000000  0.125000000  0.625000000
>    0.875000000  0.125000000  0.750000000
>    0.875000000  0.125000000  0.875000000
>    0.875000000  0.250000000  0.000000000
>    0.875000000  0.250000000  0.125000000
>    0.875000000  0.250000000  0.250000000
>    0.875000000  0.250000000  0.375000000
>    0.875000000  0.250000000  0.500000000
>    0.875000000  0.250000000  0.625000000
>    0.875000000  0.250000000  0.750000000
>    0.875000000  0.250000000  0.875000000
>    0.875000000  0.375000000  0.000000000
>    0.875000000  0.375000000  0.125000000
>    0.875000000  0.375000000  0.250000000
>    0.875000000  0.375000000  0.375000000
>    0.875000000  0.375000000  0.500000000
>    0.875000000  0.375000000  0.625000000
>    0.875000000  0.375000000  0.750000000
>    0.875000000  0.375000000  0.875000000
>    0.875000000  0.500000000  0.000000000
>    0.875000000  0.500000000  0.125000000
>    0.875000000  0.500000000  0.250000000
>    0.875000000  0.500000000  0.375000000
>    0.875000000  0.500000000  0.500000000
>    0.875000000  0.500000000  0.625000000
>    0.000000000  0.375000000  0.875000000
>    0.000000000  0.500000000  0.000000000
>    0.000000000  0.500000000  0.125000000
>    0.000000000  0.500000000  0.250000000
>    0.000000000  0.500000000  0.375000000
>    0.000000000  0.500000000  0.500000000
>    0.000000000  0.500000000  0.625000000
>    0.000000000  0.500000000  0.750000000
>    0.000000000  0.500000000  0.875000000
>    0.000000000  0.625000000  0.000000000
>    0.000000000  0.625000000  0.125000000
>    0.000000000  0.625000000  0.250000000
>    0.000000000  0.625000000  0.375000000
>    0.000000000  0.625000000  0.500000000
>    0.000000000  0.625000000  0.625000000
>    0.000000000  0.625000000  0.750000000
>
>   end kpoint_path
>
> grep CONV subdir_final3.wout
>   +--------------------------------------------------------------------+<-- CONV
>   | Iter  Delta Spread     RMS Gradient      Spread (Ang^2)      Time
> |<-- CONV
>   +--------------------------------------------------------------------+<-- CONV
>        0     0.137E+03     0.0000000000      137.4045564549       0.60
> <-- CONV
>        1     0.160E+02  ***************      153.3761552128       0.65
> <-- CONV
>      500    -0.779E-04     1.3607653529       88.5601454505      16.17
> <-- CONV
>     1000    -0.109E-01     4.1991000285       88.1893434459      31.55
> <-- CONV
>     1500    -0.164E+00     9.9892858216       89.0180260346      46.93
> <-- CONV
>     2000    -0.207E-02     5.0277047303       88.0187200928      62.30
> <-- CONV
>     2500    -0.149E-01     8.1926771352       87.3785199703      77.68
> <-- CONV
>     3000     0.691E+00   207.5630284831       88.2665159542      93.07
> <-- CONV
>     3500    -0.173E-03     1.9355601893       87.0893426503     108.46
> <-- CONV
>     4000    -0.250E-01     4.3581029673       86.7670537954     123.87
> <-- CONV
>     4500    -0.301E-03     2.1800252240       86.3232664973     139.30
> <-- CONV
>     5000     0.171E+00    21.7928277599       86.5733258404     154.74
> <-- CONV
>     5500    -0.169E-01     3.2675143541       86.3221489576     170.18
> <-- CONV
>     6000    -0.131E-01     4.3164974607       87.8598594553     185.62
> <-- CONV
>     6500    -0.218E-02     4.4854761339       86.6882760134     201.06
> <-- CONV
>     7000    -0.177E-02     5.4546515036       86.3730631479     216.52
> <-- CONV
>     7500    -0.219E-02     4.5207429232       86.2131022775     231.98
> <-- CONV
>     8000    -0.435E-02     5.3779798218       86.1651066041     247.44
> <-- CONV
>     8500    -0.698E-04     7.2862485116       86.2021739674     262.91
> <-- CONV
>     9000    -0.132E-01     4.9740400263       86.3604114617     278.37
> <-- CONV
>     9500    -0.483E-01     9.7638010532       86.2606441552     293.82
> <-- CONV
>    10000    -0.703E-02    14.0944955193       86.6690086165     309.27
> <-- CONV
>
>
>
>
>
>
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