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code : TB2dscf_heteroatom_lapack_newEF.extHam.with_corr.spinpol
(download) Keywords : (click on the keywords to go to their description) tbdetails num_atom_types (Compulsory) atom_types (compulsory) cell_param (compulsory if tbdetails not set/available) sys_atom_num (compulsory if tbdetails not set/available) sys_coords (compulsory if tbdetails not set/available) nval (compulsory) k_grid (compulsory if tbdetails not set/available) hopping hubbard onsite num_iteration beta energy_conv_thr net_charge mag_order rmag (Compulsory if mag_order set to "FM") num_atom_spin_initialized list_atom_spin_initialized list_intial_spin num_atom_biased list_atom_biased list_bias Variables for self energy correction selfenergycorr bgwcorr_files hopping_range Description of keywords: tbdetails character : name of file containing the unitcell, coordinates, k grid and the Hamiltoninan in NHO basis This file is generated by default at the end of TB Hamiltonian in NHO basis Note: The Hamiltonian described by the input parameters above will add to the Hamiltoninan supplied by tbdetails if used. default : "non" num_atom_types(Compulsory) integer : number of types of atom atom_types(Compulsory) character(1) character(2) ... character(N) character(i) : symbol of the i-th atom type N : number of types of atom considered (num_atom_types) cell_param (compulsory if tbdetails not set/available) x1(1) x1(2) x1(1) x2(2) x2(2) x2(2) x3(3) x3(3) x3(3) x1 x2 x3 are three lattice vectors Note: must set if a particular unit-cell is needed but no scf_output is set; default: unit-cell larger than the system by 10 Angstrom on x y z directions if scf_output not set sys_atom_num (compulsory if tbdetails not set/available) integer : number of atoms in system ; use if system coordinate to be supplied externally, Note: Will overwrite atom symbols and coordinate read from tbdetails file, must be supplied if tbdetails set to 'no' sys_coords(compulsory if tbdetails not set/available) 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 tbdetails file, must be supplied if tbdetails set to 'no' nval(compulsory) integer(1) integer(2) ... integer(N) integer(i) : number of electrons contributed by the i-th type of atom N : number of types of atom considered (num_atom_types) k_grid(Compulsory if tbdetails not set/available) integer1 integer2 integer3 : grid of k points in which electronic structure to be calculated in the mapped NHO basis hopping real(1,1) real(2,1) real(2,2) real(3,1) real(3,2) real(3,3) --- real(N,1) real(N,2) ... real(N,N) real(i,j) : t_i_j : hopping between the i-th and the j-th atoms N : number of types of atom considered (num_atom_types) hubbard real(1) real(2) ... real(N) real(i) : Hubbard U of the i-th atom type N : number of types of atom considered (num_atom_types) onsite real(1) real(2) ... real(N) real(i) : onsite term of the i-th atom type N : number of types of atom considered (num_atom_types) num_iteration integer : number of iteration for self consistency default : 1000 beta real : mixing parametere used in self-consistency default : 0.5 energy_conv_thr real : threshold for convergence of energy during self-consistency default : 0.0000001 net_charge integer : net charge of the system if any to be considered default : 0 mag_order character : nature of magnetic ordering between nearest neighbours ("NM/FREE/AFM/FM") NM : Non-magnetic FREE : as per the minima of total energy given the initial condition AFM : anti-ferromagnetic FM : ferro-magnetic default : NM rmag (Compulsory if mag_order set to "FM") character : net magnetic moment if mag_order is set to FM num_atom_spin_initialized integer : number of atoms whose spins to be initialized as initial condition list_atom_spin_initialized integer(1) integer(2) ... integer(n) n : number of atoms whose spins to be initialized as mentioned for num_atom_spin_initialized integer(i) : index of the i-th atom among n atoms whose spin to be initialized list_intial_spin real(1) real(2) ... real(n) n : number of atoms whose spins to be initialized as mentioned for num_atom_spin_initialized real(i) : spin in terms of atomic unit of spin initialized for the i-th atom among n atoms num_atom_biased integer : number of atoms to which additional onsite term to be added as bias list_atom_biased integer(1) integer(2) ... integer(n) n : number of atoms to be biased integer(i) : index of the i-th atom to be biased list_bias real(1) real(2) ... real(n) n : number of atoms whose spins to be initialized as mentioned for num_atom_spin_initialized real(i) : bias to be aplied to the i-th atom among n atoms hopping_range real : distance between atoms beyond which hopping to be not considered relevant only if self-energy correction is used since the correction file provides correction to hopping between two orbtials anywhere in the supercell (nk1*nk2*nk3*unitcell) of the reference system default : 100 Angstrom NOTE: If you want to restrict hopping itself up to a certain distance then regenerate TB_details with hop_range set at the input of the TB Hamiltonian generation. You should set proj_todo to no at that input to save time. selfenergycorr character : "yes/YES" if self energy correction to be performed default : no bgwcorr_files (compulsory if selfenergycorr set to yes/YES) character(1,spin1) character(2,spin1) ... character(n,spin1) character(1,spin2) character(2,spin2) ... character(n,spin2) n : number of type of atoms as supplied for num_atom_types character(i,spin2) : correction file for the i-th type of atom for spin2 |