pseudo_potential
header
element::String
pseudo_type::String
core_correction::Bool
spin_orbit::Bool
paw_core_energy::Float64
z_valence::Float64
l_max::Int
cutoff_radius_index::Int
mesh_size::Int
number_of_wfc::Int
number_of_proj::Int
radial_grid::Vector{Float64}
core_charge_density::Vector{Float64}
local_potential::Vector{Float64}
beta_projectors::Vector{
label::String
angular_momentum::Int
radial_function::Vector{Float64}
}
D_ion::Vector{Float64}
augmentation::Vector{
i::Int
j::Int
angular_momentum::Int
radial_function::Vector{Float64}
}
atomic_wave_functions::Vector{
label::String,
angular_momentum::Int,
occupation::Float64,
radial_function::Vector{Float64}
}
paw_data
aug_integrals::Vector{Float64}
aug_multipoles::Vector{Float64}
ae_wfc::Vector{
radial_function::Vector{Float64}
angular_momentum:Int
}
ps_wfc::Vector{
radial_function::Vector{Float64}
angular_momentum::Int
}
occupations::Vector{Float64}
ae_core_charge_density::Vector{Float64}
ae_local_potential::Vector{Float64}
total_charge_density::Vector{Float64}
- Norm-conserving (local+non-local)
- Norm-conserving (semilocal)
- Multiple projectors per angular momentum
- Atomic wavefunctions
- Spin-orbit coupling
- Ultrasoft
- PAW
To support ultrasoft, add a block for augmentation. To support paw, add agumentation, paw, and gipaw blocks.
struct PSPData
# General data
psp_info::PSPInfo, # Metadata
author::String, # Author
code_name::String, # Generator name
code_version::String, # Generator version
code_input::String, # Generator input
description::String, # Description
time::Datetime # Generation date
format::Int, # File format
symbol::String, # Atomic symbol
z::Float64, # Atomic number
z_valence::Float64, # Pseudo-ion charge
ne_valence::Float64, # Number of electrons (usually == zvalence, except for ions)
l_max::Int, # Maximum angular momentum
wave_eq::Int, # Type of equation which was solved: Dirac | Scalar relativistic | Schroedinger
total_energy::Float, # Total energy of pseudo-ion
# Mesh
mesh::PSPMesh, # Radial mesh on which _all_ functions are discretized
type::Int, # Mesh type
a::Float64, # Mesh parameter
b::Float64, # Mesh parameter
np::Int, # Number of points in mesh
r::Vector{Float64}, # Mesh points
rab::Vector{Float64} # Factor required for discrete integration: rab[i] = (dr(x)/dx)_{x=i}
# States
qn_to_istate::Matrix{Int}, # Lookup table for quantum number -> state index
n_states::Int, # Number of states / wavefunctions
states::Vector{PSPState}, # States / wavefunctions
qn::QuantumNumber, # Quantum numbers (n, l, j) for this state / wavefunction
n::Int, # Principal quantum number
l::Int, # Angular momentum
j::Float64 # Total angular momentum
occ::Float64, # Occupation of the electronic state
eigenval::Float64, # Eigenvalue of the electronic state
label::String, # Label describing the state (e.g. "2S" or "4D1.5")
rc::Float64, # Cutoff radius used for pseudo-state generation
wf::PSPMeshFunction # Wavefunction
mesh::PSPMesh # In `libpspio`: a pointer to the mesh struct
f::Vector{Float64} # Function values and derivatives on the mesh
# Pseudo-potentials
scheme::Int, # Pseudo-potential generation scheme
n_potentials::Int, # Number of pseudo-potentials
potentials::Vector{PSPPotential}, # Pseudo-potentials
qn::QuantumNumber, # Quantum numbers for the potential
v::PSPMeshFunction # Pseudo-potential on a radial mesh
# Non-local projectors
n_projector_radials::Int, # Number of non-local projectors
projector_energies::Vector{Float64}, # Dij terms for interactions between projectors
projectors::Vector{PSPProjector}, # Non-local projectors
qn::QuantumNumber, # Quantum numbers for the non-local projector
energy::Float64, # Non-local projector energy
proj::PSPMeshFunction # Non-local projector on a radial mesh
projectors_l_max::Int, # Maximum angular momentum of projectors
l_local::Int, # Angular momentum channel used to generate the local potential
v_local::Vector{PSPPotential}, # Local potential for non-local pseudo-potential form
# Exchange-correlation data (incl. non-linear core corrections)
xc::PSPExchangeCorrelation, # Exchange-correlation
exchange::Int, # Exchange functional in libxc convention
correlation::Int, # Correlation functional in libxc convention
nlcc_scheme::Int, # Scheme used for obtaining non-linear core correction
nlcc_pf_scale::Float64, # Prefactor for model scale (multiplies core-valence crossover radius)
nlcc_pf_value::Float64, # Prefactor for model amplitude (multiplies core-valence crossover value)
nlcc_density::PSPMeshFunction # Core charge density and its derivatives on a radial mesh
# Valence charge density
rho_valence::PSPMeshFunction # Valence charge density
end
struct PseudoUPF
# General data
generated::String # Generator name
author::String # Author
date::String # Generation date
comment::String # Description
psd::String # Atomic symbol
type::String # Pseudo type (NC | SL | US / USPP | PAW | 1/r)
rel::String # Type of relativistic treatment (no | scalar | full)
tvanp::Bool # Is ultrasoft
tcoulombp::Bool # Is Coulomb
nlcc::Bool # Has non-linear core corrections
is_gth::Bool # Is Goedecker-Teter-Hutter
is_multiproj::Bool # Has multiple non-local projectors per angular momentum (NC only, assumed true with US & PAW)
dft::String # Exchange-correlation type
zp::Float64 # Pseudo-ion charge
etotps::Float64 # Total energy of pseudo-ion
ecutwfc::Float64 # Suggested wavefunction energy cutoff
ecutrho::Float64 # Suggested charge density energy cutoff
# Non-local projectors and atomic wavefunctions
nv::String # UPF version string (e.g. 2.0.1)
lmax::Int # Maximum angular momentum in non-local projectors
lmax_rho::Int # Maximum angular momentum in charge density (should be 2 * lmax)
vnl::Matrix{Float64,3} # Semi-local potential for single-projector norm-conserving pseudo-potentials
nwfc::Int # Number of atomic wavefunctions
nbeta::Int # Number of non-local projectors
kbeta::Vector{Int} # Cutoff radius index for each non-local projector
kkbeta::Int # Maximum cutoff radius index for all non-local projectors
lll::Vector{Int} # Angular momentum of each non-local projector
beta::Matrix{Float64} # Non-local projectors
els::String # Label of each atomic wavefunction
els_beta::String # Label of each non-local projector
nchi::Vector{Int} # Principal quantum number of each atomic wavefunciton
lchi::Vector{Int} # Angular momentum of each atomic wavefunction
oc::Vector{Float64} # Occupation of each atomic wavefunction
epseu::Vector{Float64} # One-particle pseudo-energy for each atomic wavefunction
rcut_chi::Vector{Float64} # Inner cutoff radius for each atomic wavefunction
rcutus_chi::Vector{Float64} # Outer cutoff radius for each atomic wavefunction (ultrasoft)
chi::Matrix{Float64} # Atomic wavefunctions (used for initial wavefunction)
rho_at::Vector{Float64} # Atomic charge-density (used for initial charge density)
mesh::Int # Number of points in mesh
xmin::Float64 # Minimum `x` of the linear mesh
rmax::Float64 # Maximum radius of the mesh
zmesh::Float64 # Nuclear charge used for the mesh
dx::Float64 # Δx used for the linear mesh
r::Vector{Float64} # Radial grid
rab::Vector{Float64} # Factor required for discrete integration: rab[i] = (dr(x)/dx)_{x=i}
rho_atc::Vector{Float64} # Atomic core charge
# Local potential
lloc::Int # Angular momentum channel used to generate the local potential
rcloc::Float64 # Radius above which the local potential is equal to the all-electron potential
vloc::Vector{Float64} # Local atomic potential
dion::Matrix{Float64} # Dij terms for interactions between projectors
# Augmentation
q_with_l::Bool # `qfunc` is pseudized separately for each angular momentum
nqf::Int # Number of Q coefficients
nqlc::Int # Number of angular momenta in Q
qqq_eps::Float64 # `qfunc` is null if its norm is < `qqq_eps`
rinner::Vector{Float64} # Inner cutoff radius `r_L`
qqq::Matrix{Float64} # Qij
qfunc::Matrix{Float64} # `Qij(|r|)` for `|r| > r_L` without angular momentum dependence
qfuncl::Array{Float64,3} # `Qij(|r|)` for `|r| > r_L` with angular momentum dependence (optional, except for PAW)
qfcoef::Array{Float64,4} # Coefficients for `Q` for `|r| < r_L`
# Atomic wavefunctions
has_wfc::Bool # Has all-electron and pseudo- wavefunctions (different from chi; one for each projector)
aewfc::Matrix{Float64} # All-electron wavefunctions for each non-local projector
pswfc::Matrix{Float64} # Pseudo-wavefunctions for each non-local projector
# Spin-orbit coupling
has_so::Bool # Has spin-orbit coupling
nn::Vector{Float64} # Principal quantum number for each atomic wavefunction
rcut::Vector{Float64} # Inner? cutoff radius for each non-local projector
rcutus::Vector{Float64} # Outer? cutoff radius for each non-local projector (ultrasoft)
jchi::Vector{Float64} # Total angular momentum for each atomic wavefunction (j=l+1/2 or j=l-1/2)
jjj::Vector{Float64} # Total angular momentum for each non-local projector (j=l+1/2 or j=l-1/2)
# PAW
paw_data_format::Int # Version of the PAW data format
tpawp::Bool # Is PAW
paw::PAWData
ae_rho_atc::Vector{Float64} # All-electron core charge
pfunc::Array{Float64,3} # Psi_i(r) * Psi_j(r)
pfunc_rel::Array{Float64,3} # Psi_i(r) * Psi_j(r) small component
ptfunc::Array{Float64,3} # "as `pfunc`, but for pseudo
aewfc_resl::Matrix{Float64} # "as `pfunc_rel`, but for pseudo"
ae_vloc::Vector{Float64} # All-electron local potential
oc::Vector{Float64} # Starting occupation used in initializing becsum for each non-local projector (US is for each wfc)
augmom::Array{Float64,3} # Multipole all-electron "pseudo"
raug::Float64 # Cutoff radius for "augfunction"
iraug::Int # Index on radial grid close to and greater than `raug`
lmax_aug::Int # Maximum angular momentum of augmentation functions
core_energy::Float64 # Constant shift to recover all-electron energy
augshape::String # Shape of augmentation charge
# GIPAW
has_gipaw::Bool # Has GIPAW data
paw_as_gipaw::Bool # "EMINE"
gipaw_data_format::Int # Version of the GIPAW data format
gipaw_ncore_orbitals::Int # ?
gipaw_core_orbital_n::Vector{Float64} # ?
gipaw_core_orbital_l::Vector{Float64} # ?
gipaw_wfs_nchannels::Int # ?
gipaw_wfs_el::Vector{String} # ?
gipaw_wfs_ll::Vector{Int} # ?
gipaw_wfs_ae::Matrix{Float64} # ?
gipaw_wfs_rcut::Vector{Float64} # ?
gipaw_wfs_rcutus::Vector{Float64} # ?
gipaw_wfs_ps::Matrix{Float64} # ?
end
The Unified Pseudopotential Format (UPF), currently at v.2.0.1, is designed to store different kinds of pseudopotentials:
- Norm-conserving (NC) pseudopotentials (PP) in nonlocal form
- As above, in both semilocal (SL) and nonlocal (NL) form
- Ultrasoft (US) PP (aka Vanderbilt)
- Projector Augmented Waves (PAW) datasets
- Additional data for the GIPAW reconstruction of all-electron (AE) charge
into a flexible file format, having a XML-like structure. All quantities depending upon r are stored in numerical form on a radial grid.
The file is formatted, starts with a line
<UPF version="2.0.1">
ends with a line
</UPF>
The file contains "fields", introduced by starting and ending tags as in the example below:
<FOO>
(content of field FOO)
</FOO>
The opening tag FOO may have attributes, as in the following example:
<FOO attr="BAR">
(content of field FOO)
</FOO>
Fields may contain numeric data, character strings, comments,
or other fields (subfields). Comments are introduced by <!--,
terminated by -->. The following restrictions apply:
- Tags are case-sensitive and should be capitalized
- Tags can contain only letters and digits
- Spaces are not allowed between
<and the tag name - Maximum line length is 80 characters
- Comments must be terminated on the same line it is opened
- Numeric data in fields should be readable using fortran free format
Note that
- Blank spaces preceding tags are ignored
- Trailing characters after a tag in the same line are ignored
- Blank lines inside a field are ignored.
- All attributes must be between quotes (attr="..." or attr ='...')
First-level fields defined in v.2.0.1 of the UPF format are ([] = optional, or present only in some cases):
- [ PP_INFO ]
- PP_HEADER
- PP_MESH]
- [ PP_NLCC ]
- PP_LOCAL
- [ PP_SEMILOCAL ]
- PP_NONLOCAL
- PP_PSWFC
- [ PP_FULL_WFC ]
- PP_RHOATOM
- [ PP_PAW ]
These fields must appear in the order specified above. Fields that are not defined are ignored.
All quantities are in atomic Rydberg units: e^2=2, m=1/2, hbar=1. Lengths are in Bohr (0.529177 A), energies in Ry (13.6058 eV). Potentials are multiplied by e so they have the units of energy.
Arrays are written in the Fortran way (leftmost index runs faster) and can be written in free format, not exceeding the limit of 80 characters per line.
The PP_INFO field should contain any piece of information that is deemed useful to re-generate the pseudopotential. It is not meant to contain data that is actually read and used. The recommanded structure is the following:
<PP_INFO>
Generated using XXX code v.N
Author: Jon Doe
Generation date: 32Oct1976
Pseudopotential type: SL|NC|1/r|US|PAW
Element: Tc
Functional: SLA PW PBX PBC
Suggested minimum cutoff for wavefunctions: N Ry
Suggested minimum cutoff for charge density: M Ry
Non-/scalar-/fully-relativistic pseudopotential
Local potential generation info (L, rcloc, pseudization)
Pseudopotential is spin-orbit/contains GIPAW data
Valence configuration:
nl, pn, l, occ, Rcut, Rcut US, E pseu
els(1), nns(1), lchi(1), oc(1), rcut(1), rcutus(1), epseu(1)
...
els(n), nns(n), lchi(n), oc(n), rcut(n), rcutus(n), epseu(n)
Generation configuration:
as above, including all states used in generation
Pseudization used: Martins-Troullier/RRKJ
<PP_INPUTFILE>
Copy of the input file used in generation
</PP_INPUTFILE>
</PP_INFO>
PP_HEADER contains important information, only as attributes. Structure:
<PP_HEADER attr1="value1" ... attrN="valueN">
</PP_HEADER>
where
| Attribute | Meaning, allowed values |
|---|---|
| generated | Generation code (character) |
| author | Author (character) |
| date | Generation date (character) |
| comment | Brief description (character) |
| element | A valid chemical symbol: H, He, Li, ... (character) |
| pseudo_type | Type of PP (see below): NC, SL, 1/r, US, PAW (character) |
| relativistic | scalar, full, nonrelativistic (character) |
| is_ultrasoft | T if Ultrasoft (logical) |
| is_paw | T if PAW (logical) |
| is_coulomb | T if the PP is just a bare Coulomb potential (logical) |
| has_so | T if fully relativistic PP with spin-orbit terms (logical) |
| has_wfc | T if all-electron orbitals in field PP_FULL_WFC (logical) |
| has_gipaw | T if data for GIPAW reconstructions is present in n PP_GIPAW (logical) |
| paw_as_gipaw | T if GIPAW reconstruction info is included (?) (logical) |
| core_correction | T if non-linear core correction is included (logical) |
| functional | A valid identifier for the exchange-correlation functional (max 25 characters) |
| z_valence | Valence charge (Z_v real) |
| total_psenergy | Total pseudo-valence energy of PP (real) |
| wfc_cutoff | Optional: suggested PW cutoff (ecutwfc) for expansion of KS orbitals (real) |
| rho_cutoff | Optional: suggested PW cutoff (ecutrho) for expansion of charge density (real) |
| l_max | Max angular momentum component present in PP (integer, 0 to 3) |
| l_max_rho | As above, in atomic charge density (PAW only) (integer) |
| l_local | Angular momentum chosen as local part (-1 if none, 0 to l_max-1) (integer) |
| mesh_size | Number of points (mesh) in radial grid (integer) |
| number_of_wfc | Number of atomic pseudo-orbitals (nwfc, see PP_PSWFC, may differ from nbeta below) (integer) |
| number_of_proj | Number of nonlocal projectors (nbeta, see PP_NONLOCAL) (integer) |
Allowed values for pseudo_type:
| Value | Meaning |
|---|---|
| NC | Norm-Conserving PP, fully nonlocal form only |
| SL | Norm-Conserving PP, nonlocal and semilocal forms available |
| US | Ultrasoft (Vanderbilt) PP. Implies: is_uspp="T" |
| 1/r | Coulomb potential. Implies: is_coulomb="T" |
| PAW | Projector-Augmented Wave set. Implies: is_paw="T" |
PP_MESH contains important information on the radial grid. Structure:
<PP_MESH dx="dx" mesh="mesh" xmin="xmin" rmax="rmax" zmesh="Zmesh">
<PP_R>
r(1) r(2) ... r(mesh)
</PP_R>
<PP_RAB>
rab(1) rab(2) ... rab(mesh)
</PP_RAB>
</PP_MESH>
Meaning of the variables:
- dx, mesh, xmin, rmax, Zmesh: radial grid parameters (mesh is integer, all others are real numbers)
- r(1:mesh): radial grid points (a.u.). Can be one of the following:
-
$r_i = exp(xmin) exp((i-1)*dx)/Zmesh$ or $r_i = exp(xmin)(exp((i-1)*dx)-1)/Zmesh$
-
- rmax=r(mesh)
- rab(1:mesh): factor required for discrete integration, so that
$\int f(r)dr = \sum_i f(i) rab(i)$ .
Optional, needed only for PP with core corrections. Structure:
<PP_NLCC>
rho_c(1) rho_c(2) ... rho_c(mesh)
</PP_NLCC>
Meaning of the rho_c(mesh) variable:
- core charge for nonlinear core correction. The integral is
$Z_c=\int \rho_c(r) r^2 dr d\Omega$ .
PP_LOCAL contains the local part] of the PP. Structure:
<PP_LOCAL>
vloc(1) vloc(2) ... vloc(mesh)
</PP_LOCAL>
Meaning of the vloc(mesh) variable:
- local potential (Ry a.u.), sampled on the radial grid. Contains the
long-range term
$-Z_v e^2/r$ .
Optional, for NC PP with semilocal form only. Structure:
<PP_SEMILOCAL>
<PP_VNL.1 L="l1" J="j1" >
V(1,l1) V(2,l1) ... V(mesh,l1)
</PP_VNL.1>
<PP_VNL.2 L="l2" J="j2" >
V(1,l2) V(2,l2) ... V(mesh,l2)
</PP_VNL.2>
...
</PP_SEMILOCAL>
Contains nbeta sub-fields, each one containing potential V(1:mesh,l) for the specified (integer) value of L. The attribute J (real valued) is present in the fully relativistic case: J=0.5 if L=0, J=L+0.5 or J=L-0.5 if L>0.
PP_NONLOCAL contains the nonlocal part of the PP, namely:
- the "beta functions" (projectors)
$\beta_n(r)$ - the "D matrix"
$D_{ij}$ (diagonal for NC PP) - augmentation terms (US and PAW only):
- the "q functions"
$q_{ij}(r)$ - the multipoles, for PAW only
- the integrals
$Q_{ij} = 4\pi\int q_{mn}(r) r^2 dr$ .
- the "q functions"
Note: for US PP, PAW, and for NC PP in the Kleinman-Bylander form,
Structure:
<PP_NONLOCAL>
<PP_BETA.1 index="i1" angular_momentum="l" [ tot_ang_mom="j" label="Nl" ]
[ + optional attributes ] >
beta(1,i1) beta(2,i1) ... beta(mesh,i1)
</PP_BETA.1>
<PP_BETA.2 index="i2" angular_momentum="l" [ tot_ang_mom="j" label="Nl" ]
[ + optional attributes ] >
beta(1,i2) beta(2,i2) ... beta(mesh,i2)
</PP_BETA.2>
...
<PP_DIJ>
d(1:nbeta,1:nbeta)
</PP_DIJ>
<PP_AUGMENTATION q_with_l="q_with_l" nqf="nqf" nqlc="nqlc"
[ + optional attributes ] >
<PP_Q>
qq(1:nbeta,1:nbeta)
</PP_Q>
<PP_MULTIPOLES>
mom(1:nbeta,1:nbeta,0:2*l_max)
</PP_MULTIPOLES>
[ <PP_QFCOEF>
qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta)
</PP_QFCOEF>
<PP_RINNER>
rinner(1) ... rinner(nqlc)
</PP_RINNER>
]
<PP_QIJL.1.1.0 composite_index="nmb" angular_momentum="l">
qfuncl(1,nmb,l) ... qfuncl(mesh,nmb,l)
</PP_QIJL.1.1.0>
<PP_QIJL.1.2.0 composite_index="nmb" angular_momentum="l">
qfuncl(1,nmb,l) ... qfuncl(mesh,nmb,l)
</PP_QIJL.1.2.0>
...
<PP_QIJ.1.1 composite_index="nmb" >
qfunc(1,nmb) ... qfunc(mesh,nmb)
</PP_QIJ.1.1>
<PP_QIJ.1.2 composite_index="nmb" >
qfunc(1,nmb) ... qfunc(mesh,nmb)
</PP_QIJ.1.2>
...
</PP_AUGMENTATION>
</PP_NONLOCAL>
| Variable | Physical meaning |
|---|---|
| beta(i,j) |
|
| d(i,j) |
|
| qq(i,j) |
|
| mom(i,j,l) | ??? |
| qfcoef(n,l,i,j) | Small-radius expansion coefficients of q functions |
| rinner(l) | q functions are pseudized for |
| qfuncl(n,ij,l) | q functions decomposed into multipoles, if q_with_l="T" (ij is a composite index) |
| qfunc(n,ij) | q functions |
qfcoef and rinner are to be considered obsolescent: they follow the convention of the US PP code of David Vanderbilt. If nqf=0 (see below) qfcoef and rinner are not read.
| Tag | Attribute | Meaning, allowed values |
|---|---|---|
| PP_BETA.N | index | Second beta functions index (integer, 1 to nbeta) |
| angular_momentum | Angular momentum L (integer, 0 to l_max) | |
| tot_ang_mom | Total angular momentum J for fully relativistic case (real, J=0.5 if L=0, J=L+0.5 or J=L-0.5 if L>0) | |
| label | Label for this beta function (character, e.g. 4S) | |
| cutoff_radius | Beta function is zero beyond cutoff_radius (real) | |
| cutoff_radius_index | Index of cutoff_radius in the grid (integer) | |
| ultrasoft_cutoff_radius | Optional: used during PP generation | |
| PP_AUGMENTATION | q_with_l | T if q functions are decomposed into angular momentum components (logical) |
| nqf | Number of expansion coefficients for q functions (integer, may be zero) | |
| nqlc | Number of angular momenta terms in q functions (integer, may be zero) | |
| shape | PAW only: Shape of augmentation function (PSQ or GAUSS or BESSEL, character) | |
| cutoff_r | PAW only: q functions zero beyond cutoff_r (real) | |
| cutoff_r_index | PAW only: Index of cutoff_r in the grid (integer) | |
| augmentation_epsilon | PAW only: obscure parameter used during generation (real) | |
| l_max_aug | PAW only: Max value of L appearing in q functions (integer) |
A note on units: the beta functions and D matrix are defined as in Vanderbilt’s US PP code and should have Bohr^{-1/2} and Ry units, respectively. Since they enter the calculation only as (betaDbeta), one might as well have "dion" in Ry^{-1} units and "beta" in Ry*Bohr^{-1/2} units, in line with what suggested by the Kleinman-Bylader transformation. Some converters actually do exacrtly that.
TO BE UNDERSTOOD: qfunc is q(r) or r^2 q(r)???
<PP_PSWFC>
els(1) lchi(1) oc(1) "Wavefunction"
chi(1,1) chi(2,1) ... chi(mesh,1)
..........
els(natwfc) lchi(natwfc) oc(natwfc) "Wavefunction"
chi(1,natwfc) chi(2,natwfc) ... chi(mesh,natwfc)
</PP_PSWFC>
chi(mesh,i): χi(r), i-th radial atomic (pseudo-)orbital (radial part of the KS equation, multiplied by r)
els(natwf), lchi(natwf), oc(natwf): as in PP_HEADER
PP_RHOATOM
<PP_RHOATOM>
rho_a(1) rho_a(2) ... rho_a(mesh)
</PP_RHOATOM>
rho_a(mesh): radial atomic (pseudo-)charge .This is 4π r2 times the true charge.
Additional Fields PAW
If a PAW dataset is contained in the UPF file then the additional structure is present; it contains the fields listed in the following sections.
PP_PAW_FORMAT_VERSION
<PP_PAW_FORMAT_VERSION> version number </PP_PAW_FORMAT_VERSION>
Contains version number, current version is 0.1.
PP_AUGMENTATION
<PP_AUGMENTATION> Shape of augmentation charge: BESSEL | GAUSS | PSQ | ... r_match_augfun, irc "augmentation max radius" lmax_aug "augmentation max angular momentum" "Augmentation multipoles:" nb = 1,nbeta nb1 = 1,nbeta l = 0,lmax_aug augmom(nb,nb1,l) enddo enddo enddo "Augmentation functions:" do l = 0,lmax_aug do nb = 1,nbeta do nb1 = 1,nbeta if (abs(augmom(nb,nb1,l)) > 0) "label of the augmentation function" augfun(k), k = 1, mesh endif enddo enddo enddo </PP_AUGMENTATION>
Data required to build augmentation functions:
BESSEL|GAUSS|PSQ|…: function used to pseudize the augmentation
r_match_augfun: range beyond which all the augmentation functions are zero (a.u.)
irc: index of the radial grid closer to, and greater than, r_match_augfun
augmom: multipole of augmentation channel (nb,nb1); it is computed as:
mlnb,nb1 =∫ dr r2 rl (χAEnb(r) χAEnb1(r) – χPSnb(r) χPSnb1(r))
augfun: the augmentation function, it is stored only if the corresponding augmentation multipole is different from zero.
PP_AE_RHO_ATC
<PP_AE_RHO_ATC> aeccharg(k), k = 1,mesh </PP_AE_RHO_ATC>
All-electron atomic density on the radial grid.
PP_AEWFC
<PP_AEWFC> do nb = 1,nbeta aewfc(k, nb), k = 1,mesh end do </PP_AEWFC>
All-electron wavefunctions used for the generation of the dataset; there is one wavefunction for each beta projector.
PP_PSWFC_FULL
<PP_PSWFC_FULL> do nb = 1,nbeta pswfc(k, nb), k = 1,mesh end do </PP_PSWFC_FULL>
Pseudo wavefunction used for the generation of the dataset; note that in the PP_PSWFC field only the occupied wavefunctions are stored while for PAW you need a wavefunction for each projector.
PP_AEVLOC
<PP_AEVLOC> do nb = 1,nbeta aewfc(k, nb), k = 1,mesh end do </PP_AEVLOC>
All-electron local potential
PP_KDIFF
<PP_KDIFF> nb = 1,nbeta nb1 = 1,nbeta kdiff(nb, nb1) enddo enddo <PP_KDIFF>
Kinetic energy difference between all-electron and pseudo component of each augmentation channel.
PP_OCCUP
<PP_OCCUP> do nb = 1,nbeta occ(nb) end do </PP_OCCUP>
Occupations of atomic orbitals.
PP_GRID_RECON
<PP_GRID_RECON> "Minimal info to reconstruct the radial grid:" grid%dx, " dx" grid%xmin, " xmin" grid%rmax, " rmax" grid%zmesh," zmesh"
<PP_SQRT_R> grid%sqr(k), k=1,mesh </PP_SQRT_R> </PP_GRID_RECON>
Addition data necessary to accurately reconstruct the radial grid used for the dataset generation.
GIPAW
GIPAW additional data is necessary to reconstruct all-electron charge density using the gipaw.x program included in QE distribution.
PP_GIPAW_FORMAT_VERSION
<PP_GIPAW_FORMAT_VERSION> version number </PP_GIPAW_FORMAT_VERSION>
Contains version number, current version is 0.1.
GIPAW_CORE_ORBITALS
<GIPAW_CORE_ORBITALS> n_core_orbitals "number of core orbitals" <GIPAW_CORE_ORBITAL> n, l "orbital n and l quantum numbers" core_orbital(k), k = 1,mesh </GIPAW_CORE_ORBITAL>
Repeated for each core orbital
</GIPAW_CORE_ORBITALS>
Core orbitals.
GIPAW_LOCAL_DATA
<GIPAW_LOCAL_DATA> <GIPAW_VLOCAL_AE> vlocal_ae(k), k = 1,mesh </GIPAW_VLOCAL_AE> <GIPAW_VLOCAL_PS> vlocal_ps(k), k = 1,mesh </GIPAW_VLOCAL_PS> </GIPAW_LOCAL_DATA>
All electron and pseudo local potentials, sampled on the radial grid.
GIPAW_ORBITALS
<GIPAW_ORBITALS> <GIPAW_AE_ORBITAL> el(nb), ll(nb) wfs_ae(k,nb), k = 1, mesh </GIPAW_AE_ORBITAL> <GIPAW_PS_ORBITAL> rcut(nb), rcutus(nb) wfs_ae(k,nb), k = 1, mesh </GIPAW_PS_ORBITAL> Repeated for each valence orbital. </GIPAW_ORBITALS>
el: principal quantum number (0,1,2..)
ll: angular momentum quantum number
rcut: inner cutof radius (a.u.)
rcutus: outer cutoff radius (a.u.)
wfc_ae: all-electron wavefunction sample on radial grid
wfc_ps: pseudo wavefunction sample on radial grid