<div dir="ltr"><div>Dear Wannier90 experts<br></div> 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...<br>
<br>iprint = 3<br> num_bands = 5<br> num_wann = 5<br> num_iter = 10000<br> num_print_cycles =500<br> !conv_window = 20<br> !conv_tol = 0.0001<br> !conv_noise_amp = 1<br> !conv_noise_num = 3<br><br>
!dis_froz_min = 7.<br> !dis_froz_max = 9.<br> dis_mix_ratio = 0.5<br> write_proj = .true.<br> write_xyz = .true.<br> translate_home_cell = .true.<br><br> !SYSTEM<br><br> begin unit_cell_cart<br> ang<br> 7.5700950 0.0000000 0.0000000<br>
0.0000000 7.5700950 0.0000000<br> 0.0000000 0.0000000 7.5700950<br> end unit_cell_cart<br><br> begin atoms_cart<br>Ba 2.00296 2.00296 2.00296<br>Ru 0.00000 0.00000 0.00000<br>O 0.00000 0.00000 2.00296<br>
O 2.00296 0.00000 0.00000<br>O 0.00000 2.00296 0.00000<br> end atoms_cart<br><br> begin projections<br> end projections<br><br> begin kpoint_path<br> end kpoint_path<br><br> bands_plot = .false.<br> wannier_plot = .false.<br>
!restart = plot<br> hr_plot = .true.<br> !dist_cutoff = 10<br><br> kmesh_tol = 0.0001<br><br> ! KPOINTS<br><br> mp_grid : 8 8 8<br><br> begin kpoints<br> 0.000000000 0.000000000 0.000000000<br>
0.000000000 0.000000000 0.125000000<br> 0.000000000 0.000000000 0.250000000<br> 0.000000000 0.000000000 0.375000000<br> 0.000000000 0.000000000 0.500000000<br> 0.000000000 0.000000000 0.625000000<br> 0.000000000 0.000000000 0.750000000<br>
0.000000000 0.000000000 0.875000000<br> 0.000000000 0.125000000 0.000000000<br> 0.000000000 0.125000000 0.125000000<br> 0.000000000 0.125000000 0.250000000<br> 0.000000000 0.125000000 0.375000000<br> 0.000000000 0.125000000 0.500000000<br>
0.000000000 0.125000000 0.625000000<br> 0.000000000 0.125000000 0.750000000<br> 0.000000000 0.125000000 0.875000000<br> 0.000000000 0.250000000 0.000000000<br> 0.000000000 0.250000000 0.125000000<br> 0.000000000 0.250000000 0.250000000<br>
0.000000000 0.250000000 0.375000000<br> 0.000000000 0.250000000 0.500000000<br> 0.000000000 0.250000000 0.625000000<br> 0.000000000 0.250000000 0.750000000<br> 0.000000000 0.250000000 0.875000000<br> 0.000000000 0.375000000 0.000000000<br>
0.000000000 0.375000000 0.125000000<br> 0.000000000 0.375000000 0.250000000<br> 0.000000000 0.375000000 0.375000000<br> 0.000000000 0.375000000 0.500000000<br> 0.000000000 0.375000000 0.625000000<br> 0.000000000 0.375000000 0.750000000 <br>
0.750000000 0.750000000 0.250000000<br> 0.750000000 0.750000000 0.375000000<br> 0.750000000 0.750000000 0.500000000<br> 0.750000000 0.750000000 0.625000000<br> 0.750000000 0.750000000 0.750000000<br> 0.750000000 0.750000000 0.875000000<br>
0.750000000 0.875000000 0.000000000<br> 0.750000000 0.875000000 0.125000000<br> 0.750000000 0.875000000 0.250000000<br> 0.750000000 0.875000000 0.375000000<br> 0.750000000 0.875000000 0.500000000<br> 0.750000000 0.875000000 0.625000000<br>
0.750000000 0.875000000 0.750000000<br> 0.750000000 0.875000000 0.875000000<br> 0.875000000 0.000000000 0.000000000<br> 0.875000000 0.000000000 0.125000000<br> 0.875000000 0.000000000 0.250000000<br> 0.875000000 0.000000000 0.375000000<br>
0.875000000 0.000000000 0.500000000<br> 0.875000000 0.000000000 0.625000000<br> 0.875000000 0.000000000 0.750000000<br> 0.875000000 0.000000000 0.875000000<br> 0.875000000 0.125000000 0.000000000<br> 0.875000000 0.125000000 0.125000000<br>
0.875000000 0.125000000 0.250000000<br> 0.875000000 0.125000000 0.375000000<br> 0.875000000 0.125000000 0.500000000<br> 0.875000000 0.125000000 0.625000000<br> 0.875000000 0.125000000 0.750000000<br> 0.875000000 0.125000000 0.875000000<br>
0.875000000 0.250000000 0.000000000<br> 0.875000000 0.250000000 0.125000000<br> 0.875000000 0.250000000 0.250000000<br> 0.875000000 0.250000000 0.375000000<br> 0.875000000 0.250000000 0.500000000<br> 0.875000000 0.250000000 0.625000000<br>
0.875000000 0.250000000 0.750000000<br> 0.875000000 0.250000000 0.875000000<br> 0.875000000 0.375000000 0.000000000<br> 0.875000000 0.375000000 0.125000000<br> 0.875000000 0.375000000 0.250000000<br> 0.875000000 0.375000000 0.375000000<br>
0.875000000 0.375000000 0.500000000<br> 0.875000000 0.375000000 0.625000000<br> 0.875000000 0.375000000 0.750000000<br> 0.875000000 0.375000000 0.875000000<br> 0.875000000 0.500000000 0.000000000<br> 0.875000000 0.500000000 0.125000000<br>
0.875000000 0.500000000 0.250000000<br> 0.875000000 0.500000000 0.375000000<br> 0.875000000 0.500000000 0.500000000<br> 0.875000000 0.500000000 0.625000000<br> 0.000000000 0.375000000 0.875000000<br> 0.000000000 0.500000000 0.000000000<br>
0.000000000 0.500000000 0.125000000<br> 0.000000000 0.500000000 0.250000000<br> 0.000000000 0.500000000 0.375000000<br> 0.000000000 0.500000000 0.500000000<br> 0.000000000 0.500000000 0.625000000<br> 0.000000000 0.500000000 0.750000000<br>
0.000000000 0.500000000 0.875000000<br> 0.000000000 0.625000000 0.000000000<br> 0.000000000 0.625000000 0.125000000<br> 0.000000000 0.625000000 0.250000000<br> 0.000000000 0.625000000 0.375000000<br> 0.000000000 0.625000000 0.500000000<br>
0.000000000 0.625000000 0.625000000<br> 0.000000000 0.625000000 0.750000000<br> <br> end kpoint_path<br><br>grep CONV subdir_final3.wout<br> +--------------------------------------------------------------------+<-- CONV<br>
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV<br> +--------------------------------------------------------------------+<-- CONV<br> 0 0.137E+03 0.0000000000 137.4045564549 0.60 <-- CONV<br>
1 0.160E+02 *************** 153.3761552128 0.65 <-- CONV<br> 500 -0.779E-04 1.3607653529 88.5601454505 16.17 <-- CONV<br> 1000 -0.109E-01 4.1991000285 88.1893434459 31.55 <-- CONV<br>
1500 -0.164E+00 9.9892858216 89.0180260346 46.93 <-- CONV<br> 2000 -0.207E-02 5.0277047303 88.0187200928 62.30 <-- CONV<br> 2500 -0.149E-01 8.1926771352 87.3785199703 77.68 <-- CONV<br>
3000 0.691E+00 207.5630284831 88.2665159542 93.07 <-- CONV<br> 3500 -0.173E-03 1.9355601893 87.0893426503 108.46 <-- CONV<br> 4000 -0.250E-01 4.3581029673 86.7670537954 123.87 <-- CONV<br>
4500 -0.301E-03 2.1800252240 86.3232664973 139.30 <-- CONV<br> 5000 0.171E+00 21.7928277599 86.5733258404 154.74 <-- CONV<br> 5500 -0.169E-01 3.2675143541 86.3221489576 170.18 <-- CONV<br>
6000 -0.131E-01 4.3164974607 87.8598594553 185.62 <-- CONV<br> 6500 -0.218E-02 4.4854761339 86.6882760134 201.06 <-- CONV<br> 7000 -0.177E-02 5.4546515036 86.3730631479 216.52 <-- CONV<br>
7500 -0.219E-02 4.5207429232 86.2131022775 231.98 <-- CONV<br> 8000 -0.435E-02 5.3779798218 86.1651066041 247.44 <-- CONV<br> 8500 -0.698E-04 7.2862485116 86.2021739674 262.91 <-- CONV<br>
9000 -0.132E-01 4.9740400263 86.3604114617 278.37 <-- CONV<br> 9500 -0.483E-01 9.7638010532 86.2606441552 293.82 <-- CONV<br> 10000 -0.703E-02 14.0944955193 86.6690086165 309.27 <-- CONV<br>
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