Input File Description

 A string describing the job.
         

Either:

Or:

Radial grid parameters:

 parameter for potential mixing
         

 convergence threshold for scf
         

1    all-electron calculation
2    PP test calculation
3    PP generation
4    LDA-1/2 correction, needs a previously generated PP file
         

Parameters for logarithmic derivatives:

If the above parameters are not specified, logarithmic
derivatives and partial wave expansions are not calculated.
         

0 ... non relativistic calculation
1 ... scalar relativistic calculation
2 ... full relativistic calculation with spin-orbit
         

if .true. writes on files the small component
         

Maximum number of atomic wavefunctions written in the output
file.
         

if .true. the charge is not computed. The occupations are
not used and the eigenvalues and eigenfunctions are those
of a hydrogen-like atom.
         

0 ... non spin polarized calculation
1 ... spin-polarized calculation

BEWARE:
not allowed if iswitch=3 (PP generation) or with full
relativistic calculation
         

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.
         

0 ... no Latter correction
1 ... apply Latter correction
         

0 ... no Self-interaction correction
1 ... apply Self-interaction correction
         

Factor used to convert Ry into eV.
         

Speed of light in a.u..

(Be careful the default value is always used in the
 relativistic exchange.)
         

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).
         

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.
         

'low' or 'high'

if 'high' with iswitch=2,3 prints separately core and
valence contributions to the energies. Print the
frozen-core energy.
         

Name of the file where the code writes the all-electron
total charge. No charge is written if file_charge=' '.
         

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.
         

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
         

'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.
         

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.
         

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)

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)

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).
         

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
         

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).
         

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.
         

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.
         

Matching radius (a.u.) for local pseudo-potential (no default).
         

If .true. produce a PP with the nonlinear core
correction of Louie, Froyen, and Cohen
[PRB 26, 1738 (1982)].
         

If .true. pseudizes the core charge with bessel functions.
         

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)
         

* .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)]
         

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
         

If .true. produce a PAW dataset, experimental feature
only for pseudotype=3
         

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.
         

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.
         

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.
         

 Name of the author.
         

 file containing output PP chi functions
         

 file containing output PP beta functions
         

 file containing output PP qvan functions
         

 file containing output screening potential
         

 file containing output total and core charge
         

 file with the all-electron wfc for generation
         

 file with the norm-conserving wfc for generation
         

 file with the ultra-soft wfc for generation
         

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

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)

 the number of configurations to be tested. For iswitch=4 nconf=2
         

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!
         

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:
ecutmin, ecutmin+decut, ecutmin+2*decut ... up to 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
         

 Radius of the box used with spherical Bessel functions.
         

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.
         

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.
         

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.
         

Cutoff distance (CUT) for the inclusion of LDA-1/2 potential.
Needed (mandatory) only if iswitch = 4
         

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)

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)

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)