------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: hp.x / PWscf / Quantum Espresso (version: 7.0) ------------------------------------------------------------------------ Input data format: { } = optional, [ ] = it depends, # = comment Structure of the input data: =============================================================================== &INPUTHP ... / ======================================================================== NAMELIST: &INPUTHP +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: Prepended to input/output filenames; must be the same used in the calculation of unperturbed system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Description: Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iverbosity Type: INTEGER Default: 1 Description: = 1 : minimal output = 2 : as above + symmetry matrices, final response matrices chi0 and chi1 and their inverse matrices, full U matrix = 3 : as above + various detailed info about the NSCF calculation at k and k+q = 4 : as above + response occupation matrices at every iteration and for every q point in the star +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: max_seconds Type: REAL Default: 1.d7 Description: Maximum allowed run time before the job stops smoothly. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nq1, nq2, nq3 Type: INTEGER Default: 1,1,1 Description: Parameters of the Monkhorst-Pack grid (no offset). Same meaning as for nk1, nk2, nk3 in the input of pw.x. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: skip_equivalence_q Type: LOGICAL Default: .false. Description: If .true. then the HP code will skip the equivalence analysis of q points, and thus the full grid of q points will be used. Otherwise the symmetry is used to determine equivalent q points (star of q), and then perform calculations only for inequivalent q points. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: determine_num_pert_only Type: LOGICAL Default: .false. See: find_atpert Description: If .true. determines the number of perturbations (i.e. which atoms will be perturbed) and exits smoothly without performing any calculation. For DFT+U+V, it also determines the indices of inter-site couples. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: find_atpert Type: INTEGER Default: 1 Description: Method for searching of atoms which must be perturbed. 1 = Find how many inequivalent Hubbard atoms there are by analyzing unperturbed occupations. 2 = Find how many Hubbard atoms to perturb based on how many different Hubbard atomic types there are. Warning: atoms which have the same type but which are inequivalent by symmetry or which have different occupations will not be distinguished in this case (use option 1 or 3 instead). 3 = Find how many inequivalent Hubbard atoms there are using symmetry. Atoms which have the same type but are not equivalent by symmetry will be distinguished in this case. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: docc_thr Type: REAL Default: 5.D-5 Description: Threshold for a comparison of unperturbed occupations which is needed for the selection of atoms which must be perturbed. Can be used only when "find_atpert" = 1. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: skip_type(i), i=1,ntyp Type: LOGICAL Default: skip_type(i) = .false. See: equiv_type Description: "skip_type"(i), where i runs over types of atoms. If "skip_type"(i)=.true. then no linear-response calculation will be performed for the i-th atomic type: in this case "equiv_type"(i) must be specified, otherwise the HP code will stop. This option is useful if the system has atoms of the same type but opposite spin pollarizations (anti-ferromagnetic case). This keyword cannot be used when "find_atpert" = 1. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: equiv_type(i), i=1,ntyp Type: INTEGER Default: equiv_type(i) = 0 See: skip_type Description: "equiv_type"(i), where i runs over types of atoms. "equiv_type"(i)=j, will make type i equivalent to type j (useful when nspin=2). Such a merging of types is done only at the post-processing stage. This keyword cannot be used when "find_atpert" = 1. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: perturb_only_atom(i), i=1,ntyp Type: LOGICAL Default: perturb_only_atom(i) = .false. See: compute_hp Description: If "perturb_only_atom"(i)=.true. then only the i-th atom will be perturbed and considered in the run. This variable is useful when one wants to split the whole calculation on parts. Note: this variable has a higher priority than "skip_type". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: start_q Type: INTEGER Default: 1 See: last_q, sum_pertq Description: Computes only the q points from "start_q" to "last_q". IMPORTANT: "start_q" must be smaller or equal to the total number of q points found. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_q Type: INTEGER Default: number of q points See: start_q, sum_pertq Description: Computes only the q points from "start_q" to "last_q". IMPORTANT: "last_q" must be smaller or equal to the total number of q points found. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: sum_pertq Type: LOGICAL Default: .false. See: start_q, last_q, perturb_only_atom Description: If it is set to .true. then the HP code will collect pieces of the response occupation matrices for all q points. This variable should be used only when "start_q", "last_q" and "perturb_only_atom" are used. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: compute_hp Type: LOGICAL Default: .false. See: perturb_only_atom Description: If it is set to .true. then the HP code will collect pieces of the chi0 and chi matrices (which must have been produced in previous runs) and then compute Hubbard parameters. The HP code will look for files tmp_dir/HP/prefix.chi.i.dat. Note that all files prefix.chi.i.dat (where i runs over all perturbed atoms) must be placed in one folder tmp_dir/HP/. "compute_hp"=.true. must be used only when the calculation was parallelized over perturbations. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: conv_thr_chi Type: REAL Default: 1.D-5 Description: Convergence threshold for the response function chi, which is defined as a trace of the response occupation matrix. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: thresh_init Type: REAL Default: 1.D-14 Description: Initial threshold for the solution of the linear system (first iteration). Needed to converge the bare (non-interacting) response function chi0. The specified value will be multiplied by the number of electrons in the system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ethr_nscf Type: REAL Default: 1.D-11 Description: Threshold for the convergence of eigenvalues during the iterative diagonalization of the Hamiltonian in the non-self-consistent-field (NSCF) calculation at k and k+q points. Note, this quantity is NOT extensive. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: niter_max Type: INTEGER Default: 100 Description: Maximum number of iterations in the iterative solution of the linear-response Kohn-Sham equations. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: alpha_mix(i) Type: REAL Default: alpha_mix(1)=0.3 Description: Mixing parameter (for the i-th iteration) for updating the response SCF potential using the modified Broyden method. See: D.D. Johnson, PRB 38, 12807 (1988). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nmix Type: INTEGER Default: 4 Description: Number of iterations used in potential mixing using the modified Broyden method. See: D.D. Johnson, PRB 38, 12807 (1988). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: num_neigh Type: INTEGER Default: 6 Description: Number of nearest neighbors of every Hubbard atom which will be considered when writting Hubbard V parameters to the file parameters.out, which can be used in the subsequent DFT+U+V calculation. This keyword is used only when lda_plus_u_kind = 2 (post-processing stage). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lmin Type: INTEGER Default: 2 Description: Minimum value of the orbital quantum number of the Hubbard atoms starting from which (and up to the maximum l in the system) Hubbard V will be written to the file parameters.out. "lmin" refers to the orbital quantum number of the atom corresponding to the first site-index in Hubbard_V(:,:,:). This keyword is used only when lda_plus_u_kind = 2 and only in the post-processing stage. Example: "lmin"=1 corresponds to writing to file V between e.g. oxygen (with p states) and its neighbors, and including V between transition metals (with d states) and their neighbors. Instead, when "lmin"=2 only the latter will be written to parameters.out. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rmax Type: REAL Default: 100.D0 Description: Maximum distance (in Bohr) between two atoms to search neighbors (used only at the postprocessing step when lda_plus_u_kind = 2). This keyword is useful when there are e.g. defects in the system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dist_thr Type: REAL Default: 6.D-4 Description: Threshold (in Bohr) for comparing inter-atomic distances when reconstructing the missing elements of the response susceptibility in the post-processing step. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Sat Dec 18 20:08:38 CET 2021