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<html>
<body>
<pre>
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: ld1.x / / Quantum Espresso (version: 6.6)
------------------------------------------------------------------------
Input data cards for ld1.x program:
Always present:
1 namelist &input
1.1 optional cards for all-electron calculations
Needed for PP generation:
2 namelist &inputp
2.1 additional cards for PP generation
Needed for pseudo-potential (PP) test. optional for PP generation:
3 namelist &test
3.1 optional cards for PP test
========================================================================
NAMELIST: &INPUT
THIS NAMELIST IS ALWAYS NEEDED !
+--------------------------------------------------------------------
Variable: title
Type: CHARACTER
Description: A string describing the job.
Status: OPTIONAL
+--------------------------------------------------------------------
///---
EITHER:
+--------------------------------------------------------------------
Variable: zed
Type: REAL
See: atom
Description: The nuclear charge (1 < zed < 100).
IMPORTANT:
Specify either "zed" OR "atom", not both!
+--------------------------------------------------------------------
OR:
+--------------------------------------------------------------------
Variable: atom
Type: CHARACTER
See: zed
Description: Atomic symbol: atom='H', 'He', 'Be', etc.
IMPORTANT:
Specify either "atom" OR "zed", not both!
+--------------------------------------------------------------------
\\\---
///---
RADIAL GRID PARAMETERS:
+--------------------------------------------------------------------
Variable: xmin
Type: REAL
See: dx
Default: -7.0 if "iswitch">1 or "rel"=0,
-8.0 otherwise
Description: Radial grid parameter.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: dx
Type: REAL
Description: Radial grid parameter.
The radial grid is: r(i+1) = exp(xmin+i*dx)/zed a.u.
Default: 0.0125 if "iswitch">1,
0.008 otherwise
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rmax
Type: REAL
Description: Outermost grid point.
Default: 100.0 a.u.
+--------------------------------------------------------------------
\\\---
+--------------------------------------------------------------------
Variable: beta
Type: REAL
Description: parameter for potential mixing
Default: 0.2
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: tr2
Type: REAL
Description: convergence threshold for scf
Default: 1e-14
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: iswitch
Type: INTEGER
Description: 1 all-electron calculation
2 PP test calculation
3 PP generation
4 LDA-1/2 correction, needs a previously generated PP file
Default: 1
+--------------------------------------------------------------------
///---
PARAMETERS FOR LOGARITHMIC DERIVATIVES:
+--------------------------------------------------------------------
Variable: nld
Type: INTEGER
Description: the number of logarithmic derivatives to be calculated
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rlderiv
Type: REAL
Description: radius (a.u.) at which logarithmic derivatives are calculated
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: eminld, emaxld
Type: REAL
Description: Energy range (min, max energy, in Ry) at which
logarithmic derivatives are calculated.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: deld
Type: REAL
Description: Delta e (Ry) of energy for logarithmic derivatives.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rpwe
Type: REAL
Description: radius (a.u.) at which partial wave expansions are calculated
Default: rlderiv
+--------------------------------------------------------------------
If the above parameters are not specified, logarithmic
derivatives and partial wave expansions are not calculated.
\\\---
+--------------------------------------------------------------------
Variable: rel
Type: INTEGER
Description: 0 ... non relativistic calculation
1 ... scalar relativistic calculation
2 ... full relativistic calculation with spin-orbit
Default: 0 for Z <= 18;
1 for Z > 18
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lsmall
Type: LOGICAL
Default: .false.
Description: if .true. writes on files the small component
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: max_out_wfc
Type: INTEGER
Default: 7
Description: Maximum number of atomic wavefunctions written in the output
file.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: noscf
Type: LOGICAL
Default: .false.
Description: if .true. the charge is not computed. The occupations are
not used and the eigenvalues and eigenfunctions are those
of a hydrogen-like atom.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lsd
Type: INTEGER
Description: 0 ... non spin polarized calculation
1 ... spin-polarized calculation
BEWARE:
not allowed if "iswitch"=3 (PP generation) or with full
relativistic calculation
Default: 0
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: dft
Type: CHARACTER
Description: Exchange-correlation functional.
Examples:
'PZ' Perdew and Zunger formula for LDA
'PW91' Perdew and Wang GGA
'BP' Becke and Perdew GGA
'PBE' Perdew, Becke and Ernzerhof GGA
'BLYP' ...
For the complete list, see module "functionals" in ../Modules/
The default is 'PZ' for all-electron calculations,
it is read from the PP file in a PP calculation.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: latt
Type: INTEGER
Description: 0 ... no Latter correction
1 ... apply Latter correction
Default: 0
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: isic
Type: INTEGER
Description: 0 ... no Self-interaction correction
1 ... apply Self-interaction correction
Default: 0
Status: only for all-electron calculation
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rytoev_fact
Type: REAL
Default: as specified in file Modules/constants.f90
Description: Factor used to convert Ry into eV.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: cau_fact
Type: REAL
Default: as specified in file Modules/constants.f90
Description: Speed of light in a.u..
(Be careful the default value is always used in the
relativistic exchange.)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: vdw
Type: LOGICAL
Default: .false.
Description: If .true., the frequency dependent polarizability and van der
Waals coefficient C6 will be computed in Thomas-Fermi and
von Weizsaecker approximation(only for closed-shell ions).
Status: Gradient-corrected DFT not yet implemented.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: prefix
Type: CHARACTER
Default: 'ld1'
Description: Prefix for file names - only for output file names
containing the orbitals, logarithmic derivatives, tests
See below for file names and the content of the file.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: verbosity
Type: CHARACTER
Default: 'low'
Description: 'low' or 'high'
if 'high' with "iswitch"=2,3 prints separately core and
valence contributions to the energies. Print the
frozen-core energy.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_charge
Type: CHARACTER
Default: ' '
Description: Name of the file where the code writes the all-electron
total charge. No charge is written if file_charge=' '.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: config
Type: CHARACTER
Default: ' '
Description: A string with the electronic configuration.
Example:
'[Ar] 3d10 4s2 4p2.5'
* If "lsd"=1, spin-up and spin-down state may appear twice
with the respective occupancy: 3p4 3p2 = 4 up,
2 down. Otherwise, the Hund's rule is assumed.
* If "rel"=2, states with jj=l-1/2 are filled first.
If a state appears twice, the first one has jj=l-1/2,
the second one jj=l+1/2 (except S states)
(Use rel_dist if you want to average the electrons
over all available states.)
* If config='default' the code uses "zed" to set the ground
state electronic configuration for the atom.
Negative occupancies are used to flag unbound states;
they are not actually used.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: relpert
Type: LOGICAL
Default: .false.
Description: If .true. the relativistic corrections to the non-relativistic
Kohn-Sham energy levels ("rel"=0 .and. "lsd"=0) are computed using
first-order perturbation theory in all-electron calculations.
The corrections consist of the following terms:
E_vel: velocity (p^4) correction
E_Dar: Darwin term
E_S-O: spin-orbit coupling
The spin-orbit term vanishes for s-electron states and gives
rise to a splitting of (2*l+1)*E_S-O for the other states.
The separate contributions are printed only if verbosity='high'.
Formulas and notation are based on the Herman-Skillman book:
F. Herman and S. Skillman, "Atomic Structure Calculations",
Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rel_dist
Type: CHARACTER
Default: 'energy'
Description: 'energy' or 'average'
* if 'energy' the relativistic l-1/2 states are filled first.
* if 'average' the electrons are uniformly distributed
among all the states with the given l.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: write_coulomb
Type: LOGICAL
Default: .false.
Description: If .true., a fake pseudo-potential file with name X.UPF,
where X is the atomic symbol, is written. It contains
the radial grid and the wavefunctions as specified in input,
plus the info needed to build the Coulomb potential
for an all-electron calculation - for testing only.
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
========================================================================
CARD:
IF CONFIG IS EMPTY THE ELECTRONIC CONFIGURATION IS READ FROM
THE FOLLOWING CARDS:
________________________________________________________________________
* IF rel < 2 :
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nwf
nl(1) n(1) l(1) oc(1) isw(1)
nl(2) n(2) l(2) oc(2) isw(2)
. . .
nl(nwf) n(nwf) l(nwf) oc(nwf) isw(nwf)
/////////////////////////////////////////
* ELSE IF rel = 2 :
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nwf
nl(1) n(1) l(1) oc(1) jj(1)
nl(2) n(2) l(2) oc(2) jj(2)
. . .
nl(nwf) n(nwf) l(nwf) oc(nwf) jj(nwf)
/////////////////////////////////////////
ENDIF
________________________________________________________________________
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variable: nwf
Type: INTEGER
Description: number of wavefunctions
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: nl
Type: CHARACTER
Description: wavefunction label (e.g. 1s, 2s, etc.)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: n
Type: INTEGER
Description: principal quantum number
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: l
Type: INTEGER
Description: angular quantum number
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: oc
Type: REAL
Description: occupation number
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: isw
Type: INTEGER
Description: the spin index (1-2) used only in the lsda case
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: jj
Type: REAL
Description: The total angular momentum (0.0 is allowed for complete
shells: the codes fills 2l states with jj=l-1/2,
2l+2 with jj=l+1/2).
+--------------------------------------------------------------------
===END OF CARD==========================================================
========================================================================
NAMELIST: &INPUTP
+--------------------------------------------------------------------
Variable: zval
Type: REAL
Default: (calculated)
Description: Valence charge.
zval is automatically calculated from available data.
If the value of zval is provided in input, it will be
checked versus the calculated value. The only case in
which you need to explicitly provide the value of zval
for noninteger zval (i.e. half core-hole pseudo-potentials).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: pseudotype
Type: INTEGER
Description: 1 ... norm-conserving, single-projector PP
IMPORTANT: if pseudotype=1 all calculations are done
using the SEMILOCAL form, not the separable nonlocal form
2 ... norm-conserving PP in separable form (obsolescent)
All calculations are done using SEPARABLE non-local form
IMPORTANT: multiple projectors allowed but not properly
implemented, use only if you know what you are doing
3 ... ultrasoft PP or PAW
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_pseudopw
Type: CHARACTER
Status: REQUIRED
Description: File where the generated PP is written.
* if the file name ends with "upf" or "UPF",
or in any case for spin-orbit PP (rel=2),
the file is written in UPF format;
* if the file name ends with 'psp' it is
written in native CPMD format (this is currently
an experimental feature); otherwise it is written
in the old "NC" format if pseudotype=1, or
in the old RRKJ format if pseudotype=2 or 3
(no default, must be specified).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_recon
Type: CHARACTER
Description: File containing data needed for GIPAW reconstruction
of all-electron wavefunctions from PP results.
If you want to use additional states to perform the
reconstruction, add them at the end of the list
of all-electron states.
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lloc
Type: INTEGER
Default: -1
Description: Angular momentum of the local channel.
* lloc=-1 or lloc=-2 pseudizes the all-electron potential
if lloc=-2 the original recipe of Troullier-Martins
is used (zero first and second derivatives at r=0)
* lloc>-1 uses the corresponding channel as local PP
NB: if lloc>-1, the corresponding channel must be the last in the
list of wavefunctions appearing after the namelist &inputp
In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
the j=lloc+1/2 wavefunctions must be at the end of the list.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rcloc
Type: REAL
Status: Must be specified only if "lloc"=-1, otherwise the
corresponding value of "rcut" is used.
Description: Matching radius (a.u.) for local pseudo-potential (no default).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: nlcc
Type: LOGICAL
Default: .false.
Description: If .true. produce a PP with the nonlinear core
correction of Louie, Froyen, and Cohen
[PRB 26, 1738 (1982)].
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: new_core_ps
Type: LOGICAL
Default: .false.
Status: requires nlcc=.true.
Description: If .true. pseudizes the core charge with bessel functions.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rcore
Type: REAL
Description: Matching radius (a.u.) for the smoothing of the core charge.
If not specified, the matching radius is determined
by the condition: rho_core(rcore) = 2*rho_valence(rcore)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: tm
Type: LOGICAL
Default: .false.
Description: * .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)]
* .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization
[PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)]
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rho0
Type: REAL
Description: Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos
method with 3 Bessel functions fails, specifying rho0 > 0
may allow to override the problem (using 4 Bessel functions).
Typical values are in the order of 0.01-0.02
Default: 0.0
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lpaw
Type: LOGICAL
Description: If .true. produce a PAW dataset, experimental feature
only for "pseudotype"=3
Default: .false.
+--------------------------------------------------------------------
///---
+--------------------------------------------------------------------
Variable: which_augfun
Type: CHARACTER
Default: 'AE' for Vanderbilt-Ultrasoft pseudo-potentials and 'BESSEL' for PAW datasets.
Description: If different from 'AE' the augmentation functions are pseudized
before "rmatch_augfun". The pseudization options are:
* 'PSQ' Use Bessel functions to pseudize Q
from the origin to rmatch_augfun.
These features are available only for PAW:
* 'BESSEL' Use Bessel functions to pseudize the Q.
* 'GAUSS' Use 2 Gaussian functions to pseudize the Q.
* 'BG' Use original Bloechl's recipe with a single gaussian.
Note: if lpaw is true and which_augfun is set to AE real all-
electron charge will be used, which will produce extremely
hard augmentation.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rmatch_augfun
Type: REAL
Default: 0.5 a.u.
Status: Used only if which_augfun is different from 'AE'.
Description: Pseudization radius for the augmentation functions. Presently
it has the same value for all L.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rmatch_augfun_nc
Type: REAL
Default: .false.
Status: Used only if which_augfun is 'PSQ'.
Description: If .true. the augmentation functions are pseudized
from the origin to min(rcut(ns),rcut(ns1)) where ns
and ns1 are the two channels for that Q. In this case
rmatch_augfun is not used.
+--------------------------------------------------------------------
\\\---
+--------------------------------------------------------------------
Variable: lsave_wfc
Type: LOGICAL
Default: .false. if .not. lpaw, otherwise .true.
Description: Set it to .true. to save all-electron and pseudo wavefunctions
used in the pseudo-potential generation in the UPF file. Only
works for UPFv2 format.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lgipaw_reconstruction
Type: LOGICAL
Default: .false.
Description: Set it to .true. to generate pseudo-potentials containing the
additional info required for reconstruction of all-electron
orbitals, used by GIPAW. You will typically need to specify
additional projectors beyond those used in the generation of
pseudo-potentials. You should also specify "file_recon".
All projectors used in the reconstruction must be listed BOTH
in the test configuration after namelist &test AND in the
all-electron configuration (variable 'config', namelist &inputp,
Use negative occupancies for projectors on unbound states). The
core radii in the test configuration should be the same as in
the pseudo-potential generation section and will be used as the
radius of reconstruction. Projectors not used to generate the
pseudo-potential should have zero occupation number.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: use_paw_as_gipaw
Type: LOGICAL
Default: .false.
Description: When generating a PAW dataset, setting this option to .true. will
save the core all-electron wavefunctions to the UPF file.
The GIPAW reconstruction to be performed using the PAW data and
projectors for the valence wavefunctions.
In the default case, the GIPAW valence wavefunction and projectors
are independent from the PAW ones and must be then specified as
explained above in lgipaw_reconstruction.
Setting this to .true. always implies "lgipaw_reconstruction" = .true.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: author
Type: CHARACTER
Description: Name of the author.
Default: 'anonymous'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_chi
Type: CHARACTER
Description: file containing output PP chi functions
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_beta
Type: CHARACTER
Description: file containing output PP beta functions
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_qvan
Type: CHARACTER
Description: file containing output PP qvan functions
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_screen
Type: CHARACTER
Description: file containing output screening potential
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_core
Type: CHARACTER
Description: file containing output total and core charge
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_wfcaegen
Type: CHARACTER
Description: file with the all-electron wfc for generation
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_wfcncgen
Type: CHARACTER
Description: file with the norm-conserving wfc for generation
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_wfcusgen
Type: CHARACTER
Description: file with the ultra-soft wfc for generation
Default: ' '
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
========================================================================
CARD:
________________________________________________________________________
* IF rel=0 OR rel=2 :
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nwfs
nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) jjs(1)
nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) jjs(2)
. . .
nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) jjs(nwfs)
/////////////////////////////////////////
* if "lloc">-1 the state with "lls"="lloc" must be the last
* if "lloc">0 in the relativistic case, both states with "jjs"="lloc"-1/2
and "jjs"="lloc"+1/2 must be the last two
* ELSE :
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nwfs
nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1)
nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2)
. . .
nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs)
/////////////////////////////////////////
ENDIF
________________________________________________________________________
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variable: nwfs
Type: INTEGER
Description: number of wavefunctions to be pseudized
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: nls
Type: CHARACTER
Description: Wavefunction label (same as in the all-electron configuration).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: nns
Type: INTEGER
Description: Principal quantum number (referred to the PSEUDOPOTENTIAL case;
nns=1 for lowest s, nns=2 for lowest p, and so on).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lls
Type: INTEGER
Description: Angular momentum quantum number.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ocs
Type: REAL
Description: Occupation number (same as in the all-electron configuration).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ener
Type: REAL
Description: Energy (Ry) used to pseudize the corresponding state.
If 0.d0, use the one-electron energy of the all-electron state.
Do not use 0.d0 for unbound states!
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rcut
Type: REAL
Description: Matching radius (a.u.) for norm conserving PP.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rcutus
Type: REAL
Description: Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: jjs
Type: REAL
Description: The total angular momentum (0.0 is allowed for complete shells).
+--------------------------------------------------------------------
===END OF CARD==========================================================
========================================================================
NAMELIST: &TEST
NEEDED ONLY IF "ISWITCH"=2 OR "ISWITCH"=4, OPTIONAL IF "ISWITCH"=3
+--------------------------------------------------------------------
Variable: nconf
Type: INTEGER
Description: the number of configurations to be tested. For "iswitch"=4 nconf=2
Default: 1
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file_pseudo
Type: CHARACTER
Status: ignored if "iswitch"=3
Description: File containing the PP.
* If the file name contains ".upf" or ".UPF",
the file is assumed to be in UPF format;
* else if the file name contains ".rrkj3" or ".RRKJ3",
the old RRKJ format is first tried;
* otherwise, the old NC format is read.
IMPORTANT: in the latter case, all calculations are done
using the SEMILOCAL form, not the separable nonlocal form.
Use the UPF format if you want to test the separable form!
Default: ' '
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: ecutmin, ecutmax, decut
Type: REAL
Default: decut=5.0 Ry; ecutmin=ecutmax=0Ry
Status: specify @ref ecutmin and @ref ecutmax if you want to perform this test
Description: Parameters (Ry) used for test with a basis set of spherical
Bessel functions j_l(qr) . The hamiltonian at fixed scf
potential is diagonalized for various values of ecut:
@ref ecutmin, @ref ecutmin+@ref decut, @ref ecutmin+2*@ref decut ... up to @ref ecutmax.
This yields an indication of convergence with the
corresponding plane-wave cutoff in solids, and shows
in an unambiguous way if there are "ghost" states
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rm
Type: REAL
Description: Radius of the box used with spherical Bessel functions.
Default: 30 a.u.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: configts(i), i=1,nconf
Type: CHARACTER
Description: A string array containing the test electronic configuration.
"configts"(nc), nc=1,"nconf", has the same syntax as for "config"
but only VALENCE states must be included.
If "configts"(i) is not set, the electron configuration
is read from the cards following the namelist.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lsdts(i), i=1,nconf
Type: INTEGER
Default: 1
See: lsd
Description: 0 or 1. It is the value of lsd used in the i-th test.
Allows to make simultaneously spin-polarized and
spin-unpolarized tests.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: frozen_core
Type: LOGICAL
Default: .false.
Description: If .true. only the core wavefunctions of the first
configuration are calculated. The eigenvalues, orbitals
and energies of the other configurations are calculated
with the core of the first configuration.
The first configuration must be spin-unpolarized.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rcutv
Type: REAL
Description: Cutoff distance (CUT) for the inclusion of LDA-1/2 potential.
Needed (mandatory) only if "iswitch" = 4
Default: -1.0
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
========================================================================
CARD:
IMPORTANT: THIS CARD HAS TO BE SPECIFIED FOR EACH MISSING CONFIGTS(I)
________________________________________________________________________
* IF lsd=1 :
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nwfts
elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) iswts(1)
elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) iswts(2)
. . .
elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) iswts(nwfts)
/////////////////////////////////////////
* ELSE IF rel=2 :
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nwfts
elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) jjts(1)
elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) jjts(2)
. . .
elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) jjts(nwfts)
/////////////////////////////////////////
* ELSE :
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nwfts
elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1)
elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2)
. . .
elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts)
/////////////////////////////////////////
ENDIF
________________________________________________________________________
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variable: nwfts
Type: INTEGER
Description: number of wavefunctions
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: elts
Type: CHARACTER
See: nls
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: nnts
Type: INTEGER
See: nns
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: llts
Type: INTEGER
See: lls
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: octs
Type: REAL
See: ocs
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: enerts
Type: REAL
Status: not used
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rcutts
Type: REAL
Status: not used
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: rcutusts
Type: REAL
Status: not used
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: iswts
Type: INTEGER
Description: spin index (1 or 2, used in lsda case)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: jjts
Type: REAL
Description: total angular momentum of the state
+--------------------------------------------------------------------
===END OF CARD==========================================================
:::: Notes
For PP generation you do not need to specify namelist &test, UNLESS:
1. you want to use a different configuration for unscreening wrt the
one used to generate the PP. This is useful for PP with semicore
states: use semicore states ONLY to produce the PP, use semicore
AND valence states (if occupied) to make the unscreening
2. you want to specify some more states for PAW style reconstruction of
all-electron orbitals from pseudo-orbitals
::: Output files written
* file_tests "prefix".test results of transferability test
for each testing configuration N:
* file_wavefunctions "prefix"N.wfc all-electron KS orbitals
* file_wavefunctionsps "prefix"Nps.wfc pseudo KS orbitals
if lsd=1:
* file_wavefunctions "prefix"N.wfc.up all-electron KS up orbitals
* file_wavefunctions "prefix"N.wfc.dw all-electron KS down orbitals
if rel=2 and lsmall=.true.:
* file_wavefunctions "prefix".wfc.small all-electron KS small component
if parameters for logarithmic derivatives are specified:
* file_logder "prefix"Nps.dlog all-electron logarithmic derivatives
* file_logderps "prefix"Nps.dlog pseudo logarithmic derivatives
"N" is not present if there is just one testing configuration.
::: Recipes to reproduce old all-electron atomic results with the ld1 program
* The Hartree results in Phys. Rev. 59, 299 (1940) or in
Phys. Rev. 59, 306 (1940) can be reproduced with:
rel=0,
isic=1,
dft='NOX-NOC'
* The Herman-Skillman tables can be reproduced with:
rel=0,
isic=0,
latt=1,
dft='SL1-NOC'
* Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be
reproduced with:
rel=2,
isic=0,
latt=1,
dft='SL1-NOC'
* Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with:
rel=2,
isic=1,
latt=0,
dft='NOX-NOC'
* The revised PBE described in PRL 80, 890 (1998) can be obtained with:
isic=0
latt=0
dft='SLA-PW-RPB-PBC' or 'dft='revPBE'
* The relativistic energies of closed shell atoms reported in PRB 64 235126 (2001)
can be reproduced with:
isic=0
latt=0
cau_fact=137.0359895
dft='sla-vwn' for the LDA case
dft='PBE' for the PBE case
* The NIST results in PRA 55, 191 (1997):
LDA:
rel=0
dft='sla-vwn'
LSD:
rel=0
lsd=1
dft='sla-vwn'
RLDA
rel=2
rel_dist='average'
dft='rxc-vwn'
ScRLDA:
rel=1
dft='rxc-vwn'
This file has been created by helpdoc utility on Wed Dec 02 08:04:51 CET 2020
</pre>
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