mirror of https://gitlab.com/QEF/q-e.git
356 lines
16 KiB
Plaintext
356 lines
16 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: hp.x / PWscf / Quantum ESPRESSO (version: 7.4)
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------------------------------------------------------------------------
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Input data format: { } = optional, [ ] = it depends, # = comment
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Structure of the input data:
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===============================================================================
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&INPUTHP
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...
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/
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========================================================================
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NAMELIST: &INPUTHP
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: Prepended to input/output filenames; must be the same
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used in the calculation of unperturbed system.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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Description: Directory containing input, output, and scratch files;
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must be the same as specified in the calculation of
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the unperturbed system.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: iverbosity
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Type: INTEGER
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Default: 1
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Description: = 1 : minimal output
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= 2 : as above + symmetry matrices, final response
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matrices chi0 and chi1 and their inverse matrices,
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full U matrix
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= 3 : as above + various detailed info about the NSCF
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calculation at k and k+q
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= 4 : as above + response occupation matrices at every
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iteration and for every q point in the star
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: max_seconds
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Type: REAL
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Default: 1.d7
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Description: Maximum allowed run time before the job stops smoothly.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: nq1, nq2, nq3
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Type: INTEGER
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Default: 1,1,1
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Description: Parameters of the Monkhorst-Pack grid (no offset).
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Same meaning as for nk1, nk2, nk3 in the input of pw.x.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: skip_equivalence_q
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Type: LOGICAL
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Default: .false.
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Description: If .true. then the HP code will skip the equivalence
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analysis of q points, and thus the full grid of q points
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will be used. Otherwise the symmetry is used to determine
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equivalent q points (star of q), and then perform
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calculations only for inequivalent q points.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: determine_num_pert_only
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Type: LOGICAL
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Default: .false.
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See: find_atpert
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Description: If .true. determines the number of perturbations
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(i.e. which atoms will be perturbed) and exits smoothly
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without performing any calculation. For DFT+U+V, it also
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determines the indices of inter-site couples.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: determine_q_mesh_only
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Type: LOGICAL
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Default: .false.
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See: perturb_only_atom
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Description: If .true. determines the number of q points
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for a given perturbed atom and exits smoothly.
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This keyword can be used only if perturb_only_atom
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is set to .true.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: find_atpert
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Type: INTEGER
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Default: 1
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Description: Method for searching of atoms which must be perturbed.
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1 = Find how many inequivalent Hubbard atoms there are
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by analyzing unperturbed occupations.
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2 = Find how many Hubbard atoms to perturb based on
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how many different Hubbard atomic types there are.
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Warning: atoms which have the same type but which
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are inequivalent by symmetry or which have different
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occupations will not be distinguished in this case
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(use option 1 or 3 instead).
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3 = Find how many inequivalent Hubbard atoms
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there are using symmetry. Atoms which have the
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same type but are not equivalent by symmetry will
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be distinguished in this case.
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4 = Perturb all Hubbard atoms (the most expensive option)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: docc_thr
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Type: REAL
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Default: 5.D-5
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Description: Threshold for a comparison of unperturbed occupations
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which is needed for the selection of atoms which must
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be perturbed. Can be used only when "find_atpert" = 1.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: skip_type(i), i=1,ntyp
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Type: LOGICAL
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Default: skip_type(i) = .false.
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See: equiv_type
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Description: "skip_type"(i), where i runs over types of atoms.
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If "skip_type"(i)=.true. then no linear-response
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calculation will be performed for the i-th atomic type:
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in this case "equiv_type"(i) must be specified, otherwise
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the HP code will stop. This option is useful if the
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system has atoms of the same type but opposite spin
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pollarizations (anti-ferromagnetic case).
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This keyword cannot be used when "find_atpert" = 1.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: equiv_type(i), i=1,ntyp
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Type: INTEGER
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Default: equiv_type(i) = 0
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See: skip_type
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Description: "equiv_type"(i), where i runs over types of atoms.
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"equiv_type"(i)=j, will make type i equivalent to type j
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(useful when nspin=2). Such a merging of types is done
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only at the post-processing stage.
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This keyword cannot be used when "find_atpert" = 1.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: perturb_only_atom(i), i=1,ntyp
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Type: LOGICAL
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Default: perturb_only_atom(i) = .false.
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See: compute_hp
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Description: If "perturb_only_atom"(i)=.true. then only the i-th
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atom will be perturbed and considered in the run.
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This variable is useful when one wants to split
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the whole calculation on parts.
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Note: this variable has a higher priority than "skip_type".
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: start_q
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Type: INTEGER
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Default: 1
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See: last_q, sum_pertq
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Description: Computes only the q points from "start_q" to "last_q".
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IMPORTANT: "start_q" must be smaller or equal to
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the total number of q points found.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: last_q
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Type: INTEGER
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Default: number of q points
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See: start_q, sum_pertq
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Description: Computes only the q points from "start_q" to "last_q".
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IMPORTANT: "last_q" must be smaller or equal to
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the total number of q points found.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: sum_pertq
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Type: LOGICAL
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Default: .false.
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See: start_q, last_q, perturb_only_atom
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Description: If it is set to .true. then the HP code will collect
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pieces of the response occupation matrices for all
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q points. This variable should be used only when
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"start_q", "last_q" and "perturb_only_atom" are used.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: compute_hp
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Type: LOGICAL
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Default: .false.
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See: perturb_only_atom
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Description: If it is set to .true. then the HP code will collect
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pieces of the chi0 and chi matrices (which must have
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been produced in previous runs) and then compute
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Hubbard parameters. The HP code will look for files
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tmp_dir/HP/prefix.chi.i.dat. Note that all files
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prefix.chi.i.dat (where i runs over all perturbed
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atoms) must be placed in one folder tmp_dir/HP/.
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"compute_hp"=.true. must be used only when the
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calculation was parallelized over perturbations.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: conv_thr_chi
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Type: REAL
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Default: 1.D-5
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Description: Convergence threshold for the response function chi,
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which is defined as a trace of the response
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occupation matrix.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: thresh_init
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Type: REAL
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Default: 1.D-14
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Description: Initial threshold for the solution of the linear
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system (first iteration). Needed to converge the
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bare (non-interacting) response function chi0.
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The specified value will be multiplied by the
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number of electrons in the system.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ethr_nscf
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Type: REAL
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Default: 1.D-11
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Description: Threshold for the convergence of eigenvalues during
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the iterative diagonalization of the Hamiltonian in
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the non-self-consistent-field (NSCF) calculation at
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k and k+q points. Note, this quantity is NOT extensive.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: niter_max
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Type: INTEGER
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Default: 100
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Description: Maximum number of iterations in the iterative
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solution of the linear-response Kohn-Sham equations.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: alpha_mix(i)
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Type: REAL
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Default: alpha_mix(1)=0.3
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Description: Mixing parameter (for the i-th iteration) for updating
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the response SCF potential using the modified Broyden
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method. See: D.D. Johnson, PRB 38, 12807 (1988).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nmix
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Type: INTEGER
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Default: 4
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Description: Number of iterations used in potential mixing
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using the modified Broyden method. See:
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D.D. Johnson, PRB 38, 12807 (1988).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: num_neigh
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Type: INTEGER
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Default: 6
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Description: Number of nearest neighbors of every Hubbard atom which
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will be considered when writting Hubbard V parameters to
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the file parameters.out, which can be used in the
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subsequent DFT+U+V calculation. This keyword is used only
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for DFT+U+V (post-processing stage).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lmin
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Type: INTEGER
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Default: 2
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Description: Minimum value of the orbital quantum number of the Hubbard
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atoms starting from which (and up to the maximum l in the
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system) Hubbard V will be written to the file parameters.out.
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"lmin" refers to the orbital quantum number of the atom
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corresponding to the first site-index in Hubbard_V(:,:,:).
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This keyword is used only for DFT+U+V and only
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in the post-processing stage. Example: "lmin"=1 corresponds to
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writing to file V between e.g. oxygen (with p states) and its
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neighbors, and including V between transition metals (with d
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states) and their neighbors. Instead, when "lmin"=2 only the
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latter will be written to parameters.out.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rmax
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Type: REAL
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Default: 100.D0
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Description: Maximum distance (in Bohr) between two atoms to search
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neighbors (used only at the postprocessing step for
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DFT+U+V). This keyword is useful when there
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are e.g. defects in the system.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: dist_thr
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Type: REAL
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Default: 6.D-4
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Description: Threshold (in Bohr) for comparing inter-atomic distances
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when reconstructing the missing elements of the response
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susceptibility in the post-processing step.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Wed Oct 16 19:29:01 CEST 2024
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