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code : hopping_wfproj.orb_wlo.periodic.nks_neq_nw.spinpol
(download) Keywords : (click on the keywords to go to their description) supercell (redundant) selected_orb_type_num (compulsory) selected_orb_types (compulsory) orb_dir scf_output (compulsory) ks_block (compulsory) ks_dir e_ks proj_todo(switchable) calculation_seq (compulsory) wlo_todo hop_range sym_todo(not recommended) k_grid plot_xsf print_hop Description of keywords: supercell (REDUNDANT) (not in use anymore) integer1 integer2 integer3 nk1 (as per QE input) = 2*integer1+1 nk2 (as per QE input) = 2*integer2+1 nk3 (as per QE input) = 2*integer3+1 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 orb_dir character : path of directory where the basis set (output of basis generation) exists default is '.' 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' ks_block (compulsory) integer1 integer2 : number of KS states nks=(integer2 - integer1 + 1) NOTE: the number of KS block is allowed to be bigger than the number of orbitals. ks_dir character : path of directory where the KS states exit default is '.' NOTE: All*.dat files related to basis (output of basis generation) should be in this directory. e_ks real(1,1) real(1,2) ... real(1,nks) real(2,1) real(2,2) ... real(2,nks) --- real(nkpt,1) real(nkpt,2) ... real(nkpt,nks) If supplied, overwrites the energies read from the QE output file supplied after scf_out NOTE: mention only if a different set of energies other than those mentioned in the QE output file to be used For spin-polarized calculations mention for energies for the two spins in successive blocks as: real(1,1,1) real(1,1,2) ... real(1,1,nks) real(1,2,1) real(1,2,2) ... real(1,2,nks) --- real(1,nkpt,1) real(1,nkpt,2) ... real(1,nkpt,nks) real(2,1,1) real(2,1,2) ... real(2,1,nks) real(2,2,1) real(2,2,2) ... real(2,2,nks) --- real(2,nkpt,1) real(2,nkpt,2) ... real(2,nkpt,nks) proj_todo character : 'no'/'NO' if projection of KS and orbital basis NOT to be calculated default is yes calculation_seq (compulsory) integer : 1 or 2 1: if Kohn-Sham(KS) states to be read first followed by templates, suitable for systems with large unitcells which are much larger than template box defined by orb_box 2: if templates to be read first followed by KS states, suitable for small perodic systems where the template boxes are typically bigger than system unit cells. NOTE: Wrong choice would substantially delay your calculation. hop_range real : range(Angstrom) of hopping to be considered non zero default is 1000.0 wlo_todo character : 'yes'/'YES' if WLOs as per Phys. Rev. B 73, 121102(R) (2006) to be generated default is 'no' sym_todo character : 'yes'/'YES' if symmetrization at the final stages of Hamiltonian construction NOTE: Not to be used unless system has reflection symmetry. Best avoided. default 'no' k_grid integer1 integer2 integer3 : grid of k points in which electronic structure to be re-calculated in the NHO basis. All TB output will be in this new k mesh. default : as supplied in the scf calculation NOTE: k_gris will not work with proj_todo set yes KS_DOS... or KS_bandstruture.. will not be generated with k_grid is set plot_xsf character integer1 integer(1) integer(2) ... integer(integer1) character: 'yes'/'YES' integer1 : number(n) of orbitals to printed in xsf format for plotting default set to 'no' print_hop character: 'yes'/'YES' if TB parameters to printed in fort.1000+i(spin 1) and fort.2000+i (spin 2) files for the i-th atom default set to 'no' |
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