[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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