mirror of https://gitlab.com/QEF/q-e.git
274 lines
8.9 KiB
XML
274 lines
8.9 KiB
XML
<?xml version="1.0" encoding="ISO-8859-1"?>
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<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
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<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
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<input_description distribution="Quantum Espresso" package="PWscf" program="hp.x" >
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<toc>
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</toc>
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<intro>
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<b>Input data format:</b> { } = optional, [ ] = it depends, # = comment
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<b>Structure of the input data:</b>
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===============================================================================
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<b>&INPUTHP</b>
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...
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<b>/</b>
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</intro>
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<namelist name="INPUTHP" >
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<var name="prefix" type="CHARACTER" >
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<default> 'pwscf'
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</default>
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<info>
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Prepended to input/output filenames; must be the same
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used in the calculation of unperturbed system.
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</info>
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</var>
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<var name="outdir" type="CHARACTER" >
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<default>
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value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
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<br/> current directory ('./') otherwise
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</default>
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<info>
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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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</info>
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</var>
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<var name="iverbosity" type="INTEGER" >
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<default> 1
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</default>
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<info>
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= 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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</info>
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</var>
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<var name="max_seconds" type="REAL" >
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<default> 1.d7
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</default>
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<info>
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Maximum allowed run time before the job stops smoothly.
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</info>
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</var>
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<vargroup type="INTEGER" >
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<var name="nq1" >
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</var>
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<var name="nq2" >
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</var>
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<var name="nq3" >
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</var>
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<default> 1,1,1
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</default>
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<info>
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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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</info>
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</vargroup>
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<var name="skip_equivalence_q" type="LOGICAL" >
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<default> .false.
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</default>
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<info>
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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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</info>
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</var>
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<var name="determine_num_pert_only" type="LOGICAL" >
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<default> .false.
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</default>
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<see> find_atpert
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</see>
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<info>
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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.
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</info>
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</var>
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<var name="find_atpert" type="INTEGER" >
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<default> 1
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</default>
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<info>
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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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</info>
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</var>
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<var name="docc_thr" type="REAL" >
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<default> 5.D-5
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</default>
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<info>
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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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</info>
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</var>
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<var name="skip_type" type="LOGICAL" >
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<default> .false.
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</default>
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<see> equiv_type
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</see>
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<info>
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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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</info>
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</var>
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<var name="equiv_type" type="INTEGER" >
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<default> 0
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</default>
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<see> skip_type
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</see>
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<info>
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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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</info>
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</var>
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<var name="perturb_only_atom" type="LOGICAL" >
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<default> .false.
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</default>
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<see> compute_hp
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</see>
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<info>
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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. Note: this variable
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has a higher priority than skip_type.
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</info>
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</var>
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<var name="start_q" type="INTEGER" >
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<default> 1
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</default>
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<see> last_q, sum_pertq
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</see>
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<info>
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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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</info>
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</var>
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<var name="last_q" type="INTEGER" >
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<default> number of q points
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</default>
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<see> start_q, sum_pertq
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</see>
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<info>
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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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</info>
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</var>
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<var name="sum_pertq" type="LOGICAL" >
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<default> .false.
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</default>
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<see> start_q, last_q, perturb_only_atom
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</see>
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<info>
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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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</info>
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</var>
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<var name="compute_hp" type="LOGICAL" >
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<default> .false.
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</default>
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<see> perturb_only_atom
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</see>
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<info>
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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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</info>
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</var>
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<var name="conv_thr_chi" type="REAL" >
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<default> 1.D-5
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</default>
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<info>
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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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</info>
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</var>
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<var name="thresh_init" type="REAL" >
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<default> 1.D-14
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</default>
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<info>
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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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</info>
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</var>
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<var name="ethr_nscf" type="REAL" >
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<default> 1.D-11
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</default>
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<info>
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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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</info>
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</var>
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<var name="niter_max" type="INTEGER" >
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<default> 100
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</default>
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<info>
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Maximum number of iterations in the iterative
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solution of the linear-response Kohn-Sham equations.
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</info>
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</var>
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<var name="alpha_mix(i)" type="REAL" >
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<default> alpha_mix(1)=0.3
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</default>
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<info>
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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: D.D. Johnson, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.12807">PRB 38, 12807 (1988)</a>.
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</info>
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</var>
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<var name="nmix" type="INTEGER" >
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<default> 4
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</default>
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<info>
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Number of iterations used in potential mixing
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using the modified Broyden method
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D.D. Johnson, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.12807">PRB 38, 12807 (1988)</a>.
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</info>
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</var>
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</namelist>
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</input_description>
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