[Wannier] convergence problem

Wasim Mondal pikuwww.mondal at gmail.com
Fri Nov 8 14:16:37 CET 2013


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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