[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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