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The post processing code wil read ham_ortho.dat or ham_ortho_spin(1/2).dat
and the other dat files related to the NHO basis and the TB Hamiltonian. code : pp.periodic.spinpol (download) Keywords : (click on the keywords to go to their description) KS_DOS KS_BS TB_DOS TB_BS PDOS PDOS_orb_index(if PDOS yes) LDOS LDOS_limit(if LDOS yes) temperature complex_read fermi_shift energy_shift fold_k num_electron HAWO projected charge density chden chden_from_TB chden_orbnum Projection of WFs on HAWOs chden_WF crot_files ks_block_WF Bond order calculation BO BO_atom_pair BO_second_atom_cell BO_orbital_pair omega_range mbo_plot_range Standard inputs scf_output(needed if KS... set yes) ks_block(needed if KS... set yes) sys_atom_num(needed if LDOS set yes but no scf_output set) sys_coords(needed if LDOS set yes but no scf_output set) selected_orb_type_num(needed if TB... / LDOS / PDOS set yes) selected_orb_types(needed if TB... / LDOS / PDOS set yes) Description of keywords: KS_DOS character : 'yes'/'YES' if DFT DOS to be plotted default 'no' KS_BS character : 'yes'/'YES' if DFT band-structure to be plotted default 'no' TB_DOS character : 'yes'/'YES' if TB DOS to be plotted default 'no' TB_BS character : 'yes'/'YES' if TB band-structure to be plotted default 'no' PDOS character : 'yes'/'YES' if PDOS to be plotted default 'no' PDOS_orb_index(conpulsory if PDOS to be plotted) integer : index of the orbital for which PDOS to be plotted LDOS character : 'yes'/'YES' if PDOS to be plotted default 'no' LDOS_limit(conpulsory if LDOS to be plotted) real1 real2 : : lower and upper limits of the energy window for which LDOS to be plotted NOTE: KS_... require ks_block and scf_output to be mentioned as stated below temperature real : decides broadening to be applied to DOS and PDOS default 0.0 complex_read character : 'yes'/'YES' to read complex TB Hamiltonian files Use ONLY if real readout from TB Hamiltonian files fails default 'no' energy_shift character : 'yes'/'YES' to shift Fermi energy to zero in plots of DOS and PDOS default 0.0 fold_k character : 'yes'/'YES' to fold k-grid in BS plot default 0.0 energy_shift real : further shift in energy after setting Fermi energy to zero in plots of DOS and PDOS default 0.0 NOTE: works only if fermi_shift is set yes/YES. num_electron integer : number electron as per the valence electrons considered default : number of orbitals considered chden character : yes/YES if charge per atom to be calculated from KS states in the NHAWO basis. NOT to be used with TB parameters mapped from other system default : no chden_from_TB character : yes/YES if charge per atom to be calculated exclusively from TB parameters. No reference will be made to the KS states. MUST be used with TB parameters mapped from other system default : no chden_orbnum integer : serial number of orbtial as per the first column of selected_orbitals.dat. Calculated as per the selection made for chden or chden_from_TB Either chden or chden_from_TB must be selected to activate this option default : not calculated if not mentioned BO character : yes/YES if Coulson and Mayer BO (CBO and MBO) to be calculated default : no BO_atom_pair 2 integers: indexes of two atoms between which BOs to be calculated Compulsory of BO is set yes/YES. BO_second_atom_cell 3 integers : cell of the second atom default : 0 0 0 BO_orbital_pair 2 integers : indexes of orbitals between which CBO and MBO contribution to be calculated default : 0 0 If not mentioned then only the net overlap polpulation density is calculated. omega_range real : distance within which neighboring atoms to be considered default : 0.0 Omega is NOT calculated if not mentioned. mbo_plot_range three integers: n1 n2 n3 will plot MBO density in supercell -nj to +nj in j direction (j=1,2,3 : x,y,z) default : 0.0 ---------------- The following variables are necessary for post processing but are already used in basis generation and computation of TB parameters. scf_output character : name of the output file of the QE run which generated the KS states to be used to extract TB parameters. default set to 'non' Note: if not set or file not found then sys_atom_num and sys_coords are compulsory ks_block (compulsory) integer1 integer2 : number of KS states nks=(integer2 - integer1 + 1) sys_atom_num (compulsory if scf_output not set, optional otherwise ) integer : number of atoms in system ; use if system coordinate to be supplied externally, Note: Will overwrite atom symbols and coordinate read from scf output file, must be supplied for scf_output set to 'no' sys_coords(compulsory if scf_output not set, optional otherwise ) symbol(1) x(1) y(1) z(1) symbol(2) x(2) y(2) z(2) symbol(3) x(3) y(3) z(3) - - - - symbol(n) x(n) y(n) z(n) n : number of atoms supplied after sys_atom_num Note: Will overwrite atom symbols and coordinate read from scf output file, must be supplied for scf_output set to 'no' selected_orb_type_num(compulsory) integer : number of types of orbitals to be considered as basis This can be less than orb_type_num used for basis generation or less than selected_orb_type_num used in a previous run. Used to construct Hamiltonian in a smaller subset of orbitals than originally considered. selected_orb_types(compulsory) character(1) character(2) ... character(n) n : number of types of orbitals supplied after selected_orb_type_num character(i) : character string to identify the i-th orbitals as used during basis generation OUTPUT NOTE: TB_... PDOS_.... LDOS_... require selected_orb_type_num and selected_orb_types to be mentioned; if scf_out is not mentioned then sys_atom_num and sys_coords are also required; k-grid and lattice vectors are read from TB_details.dat; orbital chosen for PDOS must be a part of the selected_orbs; Most of the output dat files are obvious by name. fermi_1.dat and fermi_2.dat are plottable( -xy) along with the other dat files. At the output of LDOS two kinds of xsf files will be generated: 1. In ****.xsf file LDOS values are plottable as forces along z axis 2. In ****3d.xsf file LDOS values are plottable as isosurfaces best to be seen as coloured contour maps in 2D planar sections. BO.dat ABO.dat if BO is set to yes |