Hi all, I am trying to wannierise hfte5, with spin orbit couplings.
My input.win looks: use_ws_distance = .true. num_bands = 90 num_wann = 80 exclude_bands=1-132, 223-290 num_iter = 400 iprint=2 dis_win_max=14 dis_froz_max=13 dis_froz_min = 3 dis_win_min = 3 Begin Projections Hf:d Te:p End Projections bands_num_points=70 Begin Kpoint_Path X 0.25122543 -0.25122543 0 G 0 0 0 G 0 0 0 Y 0.24908686 0.24908686 0 Y 0.24908686 0.24908686 0 S 0.5003123 -0.00213862 0 S 0.5003123 -0.00213862 0 R 0.5003123 -0.00213862 0.49836313 R 0.5003123 -0.00213862 0.49836313 Z 0 0 0.49836313 Z 0 0 0.49836313 G 0 0 0 End Kpoint_Path bands_plot = .true. spinors=true ! SYSTEM begin unit_cell_cart ang 1.98619742 7.132231003 0. -1.986197815 7.132230891 0. 0. 0. 13.586526936 end unit_cell_cart begin atoms_frac Hf 0.3184997032 0.3184997302 0.7499999470 Hf 0.6815000238 0.6815000678 0.2499999640 Te 0.6625100716 0.6625100596 0.7499999470 Te 0.3374897664 0.3374897594 0.2499999640 Te 0.9351348779 0.9351349339 0.8531524632 Te 0.0648648561 0.0648648571 0.3531525342 Te 0.9351348779 0.9351349339 0.6468473588 Te 0.0648648561 0.0648648571 0.1468474118 Te 0.7919052147 0.7919052377 0.4336792513 Te 0.2080945513 0.2080945543 0.9336791443 Te 0.7919052147 0.7919052377 0.0663207087 Te 0.2080945513 0.2080945543 0.5663206417 end atoms_frac ! KPOINTS mp_grid : 8 8 4 begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.75000000 0.00000000 0.12500000 0.00000000 0.00000000 0.12500000 0.25000000 0.00000000 0.12500000 0.50000000 0.00000000 0.12500000 0.75000000 0.00000000 0.25000000 0.00000000 0.00000000 0.25000000 0.25000000 0.00000000 0.25000000 0.50000000 0.00000000 0.25000000 0.75000000 0.00000000 0.37500000 0.00000000 0.00000000 0.37500000 0.25000000 0.00000000 0.37500000 0.50000000 ........ and so on The band.labelinfo.dat lists as: X 1 0.0000000000 0.2512254300 -0.2512254300 0.0000000000 G 71 0.7947325667 0.0000000000 0.0000000000 0.0000000000 Y 90 1.0141672584 0.2490868600 0.2490868600 0.0000000000 S 160 1.8088999200 0.5003123000 -0.0021386200 0.0000000000 R 180 2.0393714681 0.5003123000 -0.0021386200 0.4983631300 Z 253 2.8638419524 0.0000000000 0.0000000000 0.4983631300 G 273 3.0943135005 0.0000000000 0.0000000000 0.0000000000 My bands calculation in dft has k-path as: K_POINTS {crystal_b} 7 0.25122543 -0.25122543 0 70 !X 0 0 0 70 !G 0.24908686 0.24908686 0 70 !Y 0.5003123 -0.00213862 0 70 !S 0.5003123 -0.00213862 0.49836313 70 !R 0 0 0.49836313 70 !Z 0 0 0 1 !G Whenever I plot dft band vs output from wannier90.x, I get mismatch in x-axis so that I am able to compare the results properly. Also I have some convergence issue with this input, I am getting delta in final step as-0.5338997E-03 . How can I achieve better convergence and how to fix this band plot issue? Thanks a lot. Best Rijan Karkee
_______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier