Input File Description

Program: hp.x / PWscf / Quantum Espresso (version: 6.4)

TABLE OF CONTENTS

INTRODUCTION

&INPUTHP

prefix | outdir | iverbosity | max_seconds | nq1 | nq2 | nq3 | skip_equivalence_q | determine_num_pert_only | find_atpert | docc_thr | skip_type | equiv_type | perturb_only_atom | start_q | last_q | sum_pertq | compute_hp | conv_thr_chi | thresh_init | ethr_nscf | niter_max | alpha_mix(i) | nmix

INTRODUCTION

Input data format: { } = optional, [ ] = it depends, # = comment

Structure of the input data:
===============================================================================

&INPUTHP
   ...
/
   

Namelist: &INPUTHP

prefix CHARACTER
Default: 'pwscf'
Prepended to input/output filenames; must be the same
used in the calculation of unperturbed system.
         
outdir CHARACTER
Default: value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
Directory containing input, output, and scratch files;
must be the same as specified in the calculation of
the unperturbed system.
         
iverbosity INTEGER
Default: 1
= 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
         
max_seconds REAL
Default: 1.d7
Maximum allowed run time before the job stops smoothly.
         
nq1, nq2, nq3 INTEGER
Default: 1,1,1
Parameters of the Monkhorst-Pack grid (no offset).
Same meaning as for nk1, nk2, nk3 in the input of pw.x.
         
skip_equivalence_q LOGICAL
Default: .false.
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.
         
determine_num_pert_only LOGICAL
Default: .false.
See: find_atpert
If .true. determines the number of perturbations
(i.e. which atoms will be perturbed) and exits smoothly
without performing any calculation.
         
find_atpert INTEGER
Default: 1
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.
         
docc_thr REAL
Default: 5.D-5
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.
         
skip_type LOGICAL
Default: .false.
See: equiv_type
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.
         
equiv_type INTEGER
Default: 0
See: skip_type
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.
         
perturb_only_atom LOGICAL
Default: .false.
See: compute_hp
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.
         
start_q INTEGER
Default: 1
See: last_q, sum_pertq
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.
         
last_q INTEGER
Default: number of q points
See: start_q, sum_pertq
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.
         
sum_pertq LOGICAL
Default: .false.
See: start_q, last_q, perturb_only_atom
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.
         
compute_hp LOGICAL
Default: .false.
See: perturb_only_atom
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.
         
conv_thr_chi REAL
Default: 1.D-5
Convergence threshold for the response function chi,
which is defined as a trace of the response
occupation matrix.
         
thresh_init REAL
Default: 1.D-14
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.
         
ethr_nscf REAL
Default: 1.D-11
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.
         
niter_max INTEGER
Default: 100
Maximum number of iterations in the iterative
solution of the linear-response Kohn-Sham equations.
         
alpha_mix(i) REAL
Default: alpha_mix(1)=0.3
Mixing parameter (for the i-th iteration) for updating
the response SCF potential using the modified Broyden
method: D.D. Johnson, PRB 38, 12807 (1988).
         
nmix INTEGER
Default: 4
Number of iterations used in potential mixing
using the modified Broyden method
D.D. Johnson, PRB 38, 12807 (1988).
         
This file has been created by helpdoc utility on Mon Mar 04 15:09:02 CET 2019.