mirror of https://gitlab.com/QEF/q-e.git
417 lines
18 KiB
Plaintext
417 lines
18 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: kcw.x / KCW / 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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&CONTROL
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...
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/
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&WANNIER
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...
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/
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&SCREEN
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...
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/
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&HAM
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...
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/
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K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
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if (gamma)
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nothing to read
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if (automatic)
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nk1, nk2, nk3, k1, k2, k3
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if (not automatic)
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nks
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xk_x, xk_y, xk_z, wk
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if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf
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========================================================================
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NAMELIST: &CONTROL
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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 previous PW calculations.
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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: current directory ('./')
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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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previous PW calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: calculation
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Type: CHARACTER
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Default: ' '
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Description:
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Specify the KCW calculation to be done
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Possible choices:
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'wann2kcw' :
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Pre-processing to prepare KCW calculation.
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Read previous PWSCF and possibly W90 outputs and prepare the KCW
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calculation
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'screen' :
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Perform the calculation of KCW screening coefficient using a
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LR approach as described here https://doi.org/10.1021/acs.jctc.7b01116
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and arXiv:2202.08155
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'ham' :
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Perform the calculation interpolation and diagonalization of the KI hamiltonian
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'cc' :
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Computes the (estimated) q+G=0 contribution to the bare and screened KC corrections.
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A report on this quantities is printed on output and can be used to correct a
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posteriori a "screen" calculation performed without any corrective scheme ("l_vcut"=.false.)
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avoiding the need of re-doing a "screen" calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: kcw_iverbosity
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Type: INTEGER
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Default: 1
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Description: = 0 : minimal output
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= 1 : as above + performs additional checks.
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> 1 : as above + additional infos on all the steps.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: kcw_at_ks
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Type: LOGICAL
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Default: .TRUE.
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Description: If true the KS canonical orbitals are used instead of Wannier
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functions. It makes sense for isolated system only.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: read_unitary_matrix
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Type: LOGICAL
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Default: .FALSE.
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Description: If true read the Unitary matrix written by Wannier90.
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Implicitely means a previous wannier90 calculation was
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performed and a KCW calculation will be performed starting
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from MLWF. Requires 'write_hr = .true.' in wannier90.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: spread_thr
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Type: REAL
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Default: 0.0001 Ry
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Description: HARD-CODED FOR NOW. Two or more Wannier functions are considered
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identical if their spread (self-hartree) differ by less than spread_thr.
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Requires "check_spread" = .true.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: homo_only
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Type: LOGICAL
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Default: FALSE
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Description: If "kcw_at_ks" = .TRUE. only the screening paramenter for the HOMO is
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calculated. Mainly for a perturbative calculation of the first Ionization
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Potential in isolated systems.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: l_vcut
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Type: LOGICAL
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Default: FALSE
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Description: If .TRUE. the Gygi-Baldereschi scheme is used to deal with
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the q->0 divergence of the Coulomb integral (bare and screened).
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Improves the convergence wrt k/q-point sampling.
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Requires to correctly set "eps_inf" for the calculation of
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the screened interaction.
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Use it only for periodic system.
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For isoleted system use "assume_isolated", instead.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: assume_isolated
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Type: CHARACTER
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Default: 'none'
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Description:
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Used to perform calculation assuming the system to be
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isolated (a molecule or a cluster in a 3D supercell).
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Currently available choices:
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'none' :
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(default): regular periodic calculation w/o any correction.
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'martyna-tuckerman', 'm-t', 'mt' :
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Martyna-Tuckerman correction
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to both total energy and scf potential. Adapted from:
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G.J. Martyna, and M.E. Tuckerman,
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"A reciprocal space based method for treating long
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range interactions in ab-initio and force-field-based
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calculation in clusters", J. Chem. Phys. 110, 2810 (1999),
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doi:10.1063/1.477923.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: spin_component
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Type: INTEGER
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Default: 1
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Description: Which spin channel to calculate (only collinear calculation).
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1 = spin up channel
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2 = spin down channel
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It has to be consistent with the previous Wannier90
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calculation (see 'spin' keyword in Wannier90 documentation)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: mp1, mp2, mp3
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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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It has to coincide with the regular mesh used for the
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wannier90 calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lrpa
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Type: LOGICAL
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Default: .FALSE.
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Description: If .true. the response function is computed neglecting xc
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effects both in the kernel and in the response function (RPA).
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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NAMELIST: &WANNIER
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+--------------------------------------------------------------------
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Variable: seedname
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Type: CHARACTER
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Default: wann
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Description: The seedname of the previous Wannier90 calculation for occupied states.
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NOTA BENE: the code implicitely assumed that the seedname for empty
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state is the same as that for occupied state with "_emp" appended.
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Keep this in mind when set up the wannier90 inputs.
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For example:
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wann.win is the wannier90 input file for the occupied states.
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wann_emp.win is the wannier90 input file for the empty states.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: num_wann_occ
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Type: INTEGER
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Default: 0
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Description: The number of wannier function for the occupied manifold.
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It has to coincide with the number of occupied KS orbitals.
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The whole KS manifold has to be wannierised (no 'exclude_band'
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option for occupied state, at the moment).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: num_wann_emp
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Type: INTEGER
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Default: 0
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Description: The number of wannier function for the empty manifold.
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It has to coincide with the number of empty wannier function
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from the previous wannier90 calculation
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: have_empty
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Type: LOGICAL
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Default: FALSE
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Description: If true empty state are computed. Require a previous wannier90
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calculation for the empty manifold. The code search for the
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unitary matrices in the wannier90 file seedname_emp_u.mat
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: has_disentangle
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Type: LOGICAL
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Default: FALSE
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Description: Specify if a disentangle unitary matrix needs to be read. Requires
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a consisten calcuation from the previous wannier90 run.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: check_ks
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Type: LOGICAL
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Default: FALSE
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Description: Specify if a diagonalization of the KS matrix build using the wannier
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function in input has to be performed. This is mainly for debugging purpose.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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NAMELIST: &SCREEN
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+--------------------------------------------------------------------
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Variable: niter
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Type: INTEGER
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Default: maxter=100
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Description: Maximum number of iterations in a scf step. If you want
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more than 100, edit variable "maxter" in PH/phcom.f90
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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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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: tr2
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Type: REAL
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Default: 1e-14
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Description: Threshold for self-consistency.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: i_orb
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Type: INTEGER
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Default: -1
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Description: Perform the screening calculation for a particular orbital.
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If i_orb = -1 (default) all the orbitals are computed.
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Assumes values between 1 and the total number of wannier
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functions.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: eps_inf
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Type: REAL
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Default: 1.d0
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Description: The macroscopic dielectric constant. Needed for the Gygi-Baldereschi
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scheme if "l_vcut" = .TRUE.
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Typically from exp or from a ph.x calculation.
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NOTA BENE: This would be equivalent to a Makov-Payne correction. It works well
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for cubic systems. Less well for anisotropic systems.
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ANISOTROPIC SYSTEMS: In this case a generalization of the GB scheme is implemented
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based on Nano Lett.,9, 975 (2009). It requires the full dielectric tensor to be provided.
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The code searches (in the working dir) for a file named "eps.dat" containing the macrospocic
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dielectric tensor. If it does not find it, the value "eps_inf" provided in input will be
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used (isotropic approximation). If not even "eps_inf" is provided in input no correction
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is applied to the screened KC correction.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: check_spread
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Type: LOGICAL
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Default: .FALSE.
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Description: If .TRUE. the spread (self-hartree) of the Wannier functions is
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checked and used to decide whether two or more Wannier functions
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can be considered "identical" or not. Two Wannier functions are
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considered identical if their spread (self-hartree) differ by less
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than 1e-4 Ry (Hard coded for now, see "spread_thr").
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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NAMELIST: &HAM
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+--------------------------------------------------------------------
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Variable: do_bands
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Type: LOGICAL
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Default: .FALSE.
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Description: If .true. the interpolated band structure is computed along
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a path specified with the K_POINTS card ( see PW documentation
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https://www.quantum-espresso.org/Doc/INPUT_PW.html#K_POINTS )
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: use_ws_distance
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Type: LOGICAL
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Default: .TRUE.
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Description: If .true. the position of the Wannier function inside the cell is used
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to set the proper distance and to have a smoother interpolation. Requires
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seedname_centres.xyz to be printed by the previous Wannier90 run. If the
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file is not found it is automatically switched to .FALSE. and only the
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distance between the cells is used (see also Wannier90 documentation)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: write_hr
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Type: LOGICAL
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Default: .TRUE.
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Description: If .true. the KCW hamiltonain in the Wannier basis and in real spase H(R)_m_n
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is printed to file. Usefull for furhter post-processing.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: on_site_only
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Type: LOGICAL
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Default: .FALSE.
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Description: If .true. only the on-site and diagonal elements of the KCW hamiltonain
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are computed (R=0 and n=m).
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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CARD: K_POINTS
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see https://www.quantum-espresso.org/Doc/INPUT_PW.html#K_POINTS
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===END OF CARD==========================================================
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This file has been created by helpdoc utility on Wed Oct 16 19:28:40 CEST 2024
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