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------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: hp.x / PWscf / Quantum Espresso (version: 6.6)
------------------------------------------------------------------------
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.
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Wed Dec 02 08:04:42 CET 2020
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