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<input_description distribution="Quantum Espresso" program="ld1.x" >
   <toc>
   </toc>
   <intro>
Input data cards for ld1.x program:

Always present:
  1   namelist &amp;input
  1.1 optional cards for all-electron calculations

Needed for PP generation:
  2   namelist &amp;inputp
  2.1 additional cards for PP generation

Needed for pseudo-potential (PP) test. optional for PP generation:
  3   namelist &amp;test
  3.1 optional cards for PP test
   </intro>
   <namelist name="INPUT" >
      <label> This namelist is always needed !
      </label>
      <var name="title" type="CHARACTER" >
         <info> A string describing the job.
         </info>
         <status> OPTIONAL
         </status>
      </var>
      <group>
         <label> Either:
         </label>
         <var name="zed" type="REAL" >
            <see> atom
            </see>
            <info>
The nuclear charge (1 &lt; zed &lt; 100).

IMPORTANT:
Specify either zed OR atom, not both!
            </info>
         </var>
         <label> Or:
         </label>
         <var name="atom" type="CHARACTER" >
            <see> zed
            </see>
            <info>
Atomic symbol: atom=&apos;H&apos;, &apos;He&apos;, &apos;Be&apos;, etc.

IMPORTANT:
Specify either atom OR zed, not both!
            </info>
         </var>
      </group>
      <group>
         <label> Radial grid parameters:
         </label>
         <var name="xmin" type="REAL" >
            <see> dx
            </see>
            <default>
-7.0 if iswitch&gt;1 or rel=0,
-8.0 otherwise
            </default>
            <info> Radial grid parameter.
            </info>
         </var>
         <var name="dx" type="REAL" >
            <info>
Radial grid parameter.

The radial grid is: r(i+1) = exp(xmin+i*dx)/zed  a.u.
            </info>
            <default>
0.0125 if iswitch&gt;1,
0.008 otherwise
            </default>
         </var>
         <var name="rmax" type="REAL" >
            <info> Outermost grid point.
            </info>
            <default> 100.0 a.u.
            </default>
         </var>
      </group>
      <var name="beta" type="REAL" >
         <info> parameter for potential mixing
         </info>
         <default> 0.2
         </default>
      </var>
      <var name="tr2" type="REAL" >
         <info> convergence threshold for scf
         </info>
         <default> 1e-14
         </default>
      </var>
      <var name="iswitch" type="INTEGER" >
         <info>
1    all-electron calculation
2    PP test calculation
3    PP generation
4    LDA-1/2 correction, needs a previously generated PP file
         </info>
         <default> 1
         </default>
      </var>
      <group>
         <label> Parameters for logarithmic derivatives:
         </label>
         <var name="nld" type="INTEGER" >
            <info> the number of logarithmic derivatives to be calculated
            </info>
         </var>
         <var name="rlderiv" type="REAL" >
            <info> radius (a.u.) at which logarithmic derivatives are calculated
            </info>
         </var>
         <vargroup type="REAL" >
            <var name="eminld" >
            </var>
            <var name="emaxld" >
            </var>
            <info>
Energy range (min, max energy, in Ry) at which
logarithmic derivatives are calculated.
            </info>
         </vargroup>
         <var name="deld" type="REAL" >
            <info>
Delta e (Ry) of energy for logarithmic derivatives.
            </info>
         </var>
         <var name="rpwe" type="REAL" >
            <info> radius (a.u.) at which partial wave expansions are calculated
            </info>
            <default> rlderiv
            </default>
         </var>
         <message>
If the above parameters are not specified, logarithmic
derivatives and partial wave expansions are not calculated.
         </message>
      </group>
      <var name="rel" type="INTEGER" >
         <info>
0 ... non relativistic calculation
1 ... scalar relativistic calculation
2 ... full relativistic calculation with spin-orbit
         </info>
         <default>
0 for Z &lt;= 18;
1 for Z &gt;  18
         </default>
      </var>
      <var name="lsmall" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
if .true. writes on files the small component
         </info>
      </var>
      <var name="max_out_wfc" type="INTEGER" >
         <default> 7
         </default>
         <info>
Maximum number of atomic wavefunctions written in the output
file.
         </info>
      </var>
      <var name="noscf" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
if .true. the charge is not computed. The occupations are
not used and the eigenvalues and eigenfunctions are those
of a hydrogen-like atom.
         </info>
      </var>
      <var name="lsd" type="INTEGER" >
         <info>
0 ... non spin polarized calculation
1 ... spin-polarized calculation

BEWARE:
not allowed if iswitch=3 (PP generation) or with full
relativistic calculation
         </info>
         <default> 0
         </default>
      </var>
      <var name="dft" type="CHARACTER" >
         <info>
Exchange-correlation functional.

Examples:
&apos;PZ&apos;    Perdew and Zunger formula for LDA
&apos;PW91&apos;  Perdew and Wang GGA
&apos;BP&apos;    Becke and Perdew GGA
&apos;PBE&apos;   Perdew, Becke and Ernzerhof GGA
&apos;BLYP&apos;  ...

For the complete list, see module &quot;functionals&quot; in ../flib/
The default is &apos;PZ&apos; for all-electron calculations,
it is read from the PP file in a PP calculation.
         </info>
      </var>
      <var name="latt" type="INTEGER" >
         <info>
0 ... no Latter correction
1 ... apply Latter correction
         </info>
         <default> 0
         </default>
      </var>
      <var name="isic" type="INTEGER" >
         <info>
0 ... no Self-interaction correction
1 ... apply Self-interaction correction
         </info>
         <default> 0
         </default>
         <status>
only for all-electron calculation
         </status>
      </var>
      <var name="rytoev_fact" type="REAL" >
         <default> as specified in file Modules/constants.f90
         </default>
         <info>
Factor used to convert Ry into eV.
         </info>
      </var>
      <var name="cau_fact" type="REAL" >
         <default> as specified in file Modules/constants.f90
         </default>
         <info>
Speed of light in a.u..

(Be careful the default value is always used in the
 relativistic exchange.)
         </info>
      </var>
      <var name="vdw" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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).
         </info>
         <status>
Gradient-corrected DFT not yet implemented.
         </status>
      </var>
      <var name="prefix" type="CHARACTER" >
         <default> &apos;ld1&apos;
         </default>
         <info>
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.
         </info>
      </var>
      <var name="verbosity" type="CHARACTER" >
         <default> &apos;low&apos;
         </default>
         <info>
&apos;low&apos; or &apos;high&apos;

if &apos;high&apos; with iswitch=2,3 prints separately core and
valence contributions to the energies. Print the
frozen-core energy.
         </info>
      </var>
      <var name="file_charge" type="CHARACTER" >
         <default> &apos; &apos;
         </default>
         <info>
Name of the file where the code writes the all-electron
total charge. No charge is written if file_charge=&apos; &apos;.
         </info>
      </var>
      <var name="config" type="CHARACTER" >
         <default> &apos; &apos;
         </default>
         <info>
A string with the electronic configuration.

Example:
  &apos;[Ar] 3d10 4s2 4p2.5&apos;

* 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&apos;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=&apos;default&apos; 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.
         </info>
      </var>
      <var name="relpert" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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=&apos;high&apos;.

Formulas and notation are based on the Herman-Skillman book:
F. Herman and S. Skillman, &quot;Atomic Structure Calculations&quot;,
Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963
         </info>
      </var>
      <var name="rel_dist" type="CHARACTER" >
         <default> &apos;energy&apos;
         </default>
         <info>
&apos;energy&apos; or &apos;average&apos;

* if &apos;energy&apos; the relativistic l-1/2 states are filled first.

* if &apos;average&apos; the electrons are uniformly distributed
  among all the states with the given l.
         </info>
      </var>
      <var name="write_coulomb" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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.
         </info>
      </var>
   </namelist>
   <card name="AllElectronCards" nameless="1" >
      <label>
If config is empty the electronic configuration is read from
the following cards:
      </label>
      <choose>
         <when test="rel &lt; 2" >
            <syntax>
               <line>
                  <var name="nwf" type="INTEGER" >
                     <info>
number of wavefunctions
                     </info>
                  </var>
               </line>
               <table name="AE_wfs" >
                  <rows start="1" end="nwf" >
                     <col name="nl" type="CHARACTER" >
                        <info> wavefunction label (e.g. 1s, 2s, etc.)
                        </info>
                     </col>
                     <col name="n" type="INTEGER" >
                        <info> principal quantum number
                        </info>
                     </col>
                     <col name="l" type="INTEGER" >
                        <info> angular quantum number
                        </info>
                     </col>
                     <col name="oc" type="REAL" >
                        <info> occupation number
                        </info>
                     </col>
                     <col name="isw" type="INTEGER" >
                        <info> the spin index (1-2) used only in the lsda case
                        </info>
                     </col>
                  </rows>
               </table>
            </syntax>
         </when>
         <elsewhen test="rel = 2" >
            <syntax>
               <line>
                  <var name="nwf" >
                  </var>
               </line>
               <table name="AE_wfs" >
                  <rows start="1" end="nwf" >
                     <col name="nl" >
                     </col>
                     <col name="n" >
                     </col>
                     <col name="l" >
                     </col>
                     <col name="oc" >
                     </col>
                     <col name="jj" type="REAL" >
                        <info>
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).
                        </info>
                     </col>
                  </rows>
               </table>
            </syntax>
         </elsewhen>
      </choose>
   </card>
   <namelist name="INPUTP" >
      <var name="zval" type="REAL" >
         <default> (calculated)
         </default>
         <info>
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).
         </info>
      </var>
      <var name="pseudotype" type="INTEGER" >
         <info>
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
         </info>
      </var>
      <var name="file_pseudopw" type="CHARACTER" >
         <status> REQUIRED
         </status>
         <info>
File where the generated PP is written.

* if the file name ends with &quot;upf&quot; or &quot;UPF&quot;,
or in any case for spin-orbit PP (rel=2),
the file is written in UPF format;

* if the file name ends with &apos;psp&apos; it is
written in native CPMD format (this is currently
an experimental feature); otherwise it is written
in the old &quot;NC&quot; format if pseudotype=1, or
in the old RRKJ format if pseudotype=2 or 3
(no default, must be specified).
         </info>
      </var>
      <var name="file_recon" type="CHARACTER" >
         <info>
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.
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="lloc" type="INTEGER" >
         <default> -1
         </default>
         <info>
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&gt;-1 uses the corresponding channel as local PP

NB: if lloc&gt;-1, the corresponding channel must be the last in the
list of wavefunctions appearing after the namelist &amp;inputp
In the relativistic case, if lloc &gt; 0 both the j=lloc-1/2 and
the j=lloc+1/2 wavefunctions must be at the end of the list.
         </info>
      </var>
      <var name="rcloc" type="REAL" >
         <status>
Must be specified only if lloc=-1, otherwise the
corresponding value of rcut is used.
         </status>
         <info>
Matching radius (a.u.) for local pseudo-potential (no default).
         </info>
      </var>
      <var name="nlcc" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
If .true. produce a PP with the nonlinear core
correction of Louie, Froyen, and Cohen
[PRB 26, 1738 (1982)].
         </info>
      </var>
      <var name="new_core_ps" type="LOGICAL" >
         <default> .false.
         </default>
         <status> requires nlcc=.true.
         </status>
         <info>
If .true. pseudizes the core charge with bessel functions.
         </info>
      </var>
      <var name="rcore" type="REAL" >
         <info>
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)
         </info>
      </var>
      <var name="tm" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
* .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)]
         </info>
      </var>
      <var name="rho0" type="REAL" >
         <info>
Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos
method with 3 Bessel functions fails, specifying rho0 &gt; 0
may allow to override the problem (using 4 Bessel functions).
Typical values are in the order of 0.01-0.02
         </info>
         <default> 0.0
         </default>
      </var>
      <var name="lpaw" type="LOGICAL" >
         <info>
If .true. produce a PAW dataset, experimental feature
only for pseudotype=3
         </info>
         <default> .false.
         </default>
      </var>
      <group>
         <var name="which_augfun" type="CHARACTER" >
            <default>
&apos;AE&apos; for Vanderbilt-Ultrasoft pseudo-potentials and &apos;BESSEL&apos; for PAW datasets.
            </default>
            <info>
If different from &apos;AE&apos; the augmentation functions are pseudized
before rmatch_augfun. The pseudization options are:

* &apos;PSQ&apos;        Use Bessel functions to pseudize Q
               from the origin to rmatch_augfun.

These features are available only for PAW:

* &apos;BESSEL&apos;     Use Bessel functions to pseudize the Q.
* &apos;GAUSS&apos;      Use 2 Gaussian functions to pseudize the Q.
* &apos;BG&apos;         Use original Bloechl&apos;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.
            </info>
         </var>
         <var name="rmatch_augfun" type="REAL" >
            <default> 0.5 a.u.
            </default>
            <status> Used only if which_augfun is different from &apos;AE&apos;.
            </status>
            <info>
Pseudization radius for the augmentation functions. Presently
it has the same value for all L.
            </info>
         </var>
         <var name="rmatch_augfun_nc" type="REAL" >
            <default> .false.
            </default>
            <status> Used only if which_augfun is &apos;PSQ&apos;.
            </status>
            <info>
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.
            </info>
         </var>
      </group>
      <var name="lsave_wfc" type="LOGICAL" >
         <default> .false. if .not. lpaw, otherwise .true.
         </default>
         <info>
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.
         </info>
      </var>
      <var name="lgipaw_reconstruction" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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 &apos;file_recon&apos;.

All projectors used in the reconstruction must be listed BOTH
in the test configuration after namelist &amp;test AND in the
all-electron configuration (variable &apos;config&apos;, namelist &amp;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.
         </info>
      </var>
      <var name="use_paw_as_gipaw" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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.
         </info>
      </var>
      <var name="author" type="CHARACTER" >
         <info> Name of the author.
         </info>
         <default> &apos;anonymous&apos;
         </default>
      </var>
      <var name="file_chi" type="CHARACTER" >
         <info> file containing output PP chi functions
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="file_beta" type="CHARACTER" >
         <info> file containing output PP beta functions
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="file_qvan" type="CHARACTER" >
         <info> file containing output PP qvan functions
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="file_screen" type="CHARACTER" >
         <info> file containing output screening potential
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="file_core" type="CHARACTER" >
         <info> file containing output total and core charge
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="file_wfcaegen" type="CHARACTER" >
         <info> file with the all-electron wfc for generation
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="file_wfcncgen" type="CHARACTER" >
         <info> file with the norm-conserving wfc for generation
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <var name="file_wfcusgen" type="CHARACTER" >
         <info> file with the ultra-soft wfc for generation
         </info>
         <default> &apos; &apos;
         </default>
      </var>
   </namelist>
   <card name="PseudoPotentialGenerationCards" nameless="1" >
      <choose>
         <when test="rel=0  OR  rel=2" >
            <syntax>
               <line>
                  <var name="nwfs" type="INTEGER" >
                     <info> number of wavefunctions to be pseudized
                     </info>
                  </var>
               </line>
               <table name="PP_wfs" >
                  <rows start="1" end="nwfs" >
                     <col name="nls" type="CHARACTER" >
                        <info>
Wavefunction label (same as in the all-electron configuration).
                        </info>
                     </col>
                     <col name="nns" type="INTEGER" >
                        <info>
Principal quantum number (referred to the PSEUDOPOTENTIAL case;
nns=1 for lowest s, nns=2 for lowest p, and so on).
                        </info>
                     </col>
                     <col name="lls" type="INTEGER" >
                        <info> Angular momentum quantum number.
                        </info>
                     </col>
                     <col name="ocs" type="REAL" >
                        <info> Occupation number  (same as in the all-electron configuration).
                        </info>
                     </col>
                     <col name="ener" type="REAL" >
                        <info>
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!
                        </info>
                     </col>
                     <col name="rcut" type="REAL" >
                        <info> Matching radius (a.u.) for norm conserving PP.
                        </info>
                     </col>
                     <col name="rcutus" type="REAL" >
                        <info> Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3.
                        </info>
                     </col>
                     <col name="jjs" type="REAL" >
                        <info> The total angular momentum (0.0 is allowed for complete shells).
                        </info>
                     </col>
                  </rows>
               </table>
            </syntax>
            <message>
* if lloc&gt;-1 the state with lls=lloc must be the last

* if lloc&gt;0 in the relativistic case, both states with jjs=lloc-1/2
  and jjs=lloc+1/2 must be the last two
            </message>
         </when>
         <otherwise>
            <syntax>
               <line>
                  <var name="nwfs" >
                  </var>
               </line>
               <table name="PP_wfs" >
                  <rows start="1" end="nwfs" >
                     <col name="nls" >
                     </col>
                     <col name="nns" >
                     </col>
                     <col name="lls" >
                     </col>
                     <col name="ocs" >
                     </col>
                     <col name="ener" >
                     </col>
                     <col name="rcut" >
                     </col>
                     <col name="rcutus" >
                     </col>
                  </rows>
               </table>
            </syntax>
         </otherwise>
      </choose>
   </card>
   <namelist name="TEST" >
      <label> needed only if iswitch=2 or iswitch=4, optional if iswitch=3
      </label>
      <var name="nconf" type="INTEGER" >
         <info> the number of configurations to be tested. For iswitch = 4 nconf=2
         </info>
         <default> 1
         </default>
      </var>
      <var name="file_pseudo" type="CHARACTER" >
         <status> ignored if iswitch=3
         </status>
         <info>
File containing the PP.

* If the file name contains  &quot;.upf&quot; or &quot;.UPF&quot;,
the file is assumed to be in UPF format;

* else if the file name contains &quot;.rrkj3&quot; or &quot;.RRKJ3&quot;,
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!
         </info>
         <default> &apos; &apos;
         </default>
      </var>
      <vargroup type="REAL" >
         <var name="ecutmin" >
         </var>
         <var name="ecutmax" >
         </var>
         <var name="decut" >
         </var>
         <info>
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 &quot;ghost&quot; states
         </info>
         <default>
decut=5.0 Ry; ecutmin=ecutmax=0Ry
         </default>
         <status> specify ecutmin and ecutmax if you want to perform this test
         </status>
      </vargroup>
      <var name="rm" type="REAL" >
         <info> Radius of the box used with spherical Bessel functions.
         </info>
         <default> 30 a.u.
         </default>
      </var>
      <dimension name="configts" start="1" end="nconf" type="CHARACTER" >
         <info>
A string containing the test valence electronic
configuration nc, nc=1,nconf. Same syntax as for &quot;config&quot;.
If configts(i) is not set, the electron configuration
is read from the cards following the namelist.
         </info>
      </dimension>
      <dimension name="lsdts" start="1" end="nconf" type="INTEGER" >
         <default> 1
         </default>
         <see> lsd
         </see>
         <info>
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.
         </info>
      </dimension>
      <var name="frozen_core" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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.
         </info>
      </var>
      <var name="rcutv" type="REAL" >
         <info>
Cutoff distance (CUT) for the inclusion of LDA-1/2 potential.
                  Needed (mandatory) only if iswitch = 4
         </info>
         <default> -1.0
         </default>
      </var>
   </namelist>
   <card name="PseudoPotentialTestCards" nameless="1" >
      <label> IMPORTANT: this card has to be specified for each missing configts(i)
      </label>
      <choose>
         <when test="lsd=1" >
            <syntax>
               <line>
                  <var name="nwfts" type="INTEGER" >
                     <info> number of wavefunctions
                     </info>
                  </var>
               </line>
               <table name="test_wfs" >
                  <rows start="1" end="nwfts" >
                     <col name="elts" type="CHARACTER" >
                        <see> nls
                        </see>
                     </col>
                     <col name="nnts" type="INTEGER" >
                        <see> nns
                        </see>
                     </col>
                     <col name="llts" type="INTEGER" >
                        <see> lls
                        </see>
                     </col>
                     <col name="octs" type="REAL" >
                        <see> ocs
                        </see>
                     </col>
                     <col name="enerts" type="REAL" >
                        <status> not used
                        </status>
                     </col>
                     <col name="rcutts" type="REAL" >
                        <status> not used
                        </status>
                     </col>
                     <col name="rcutusts" type="REAL" >
                        <status> not used
                        </status>
                     </col>
                     <col name="iswts" type="INTEGER" >
                        <info> spin index (1 or 2, used in lsda case)
                        </info>
                     </col>
                  </rows>
               </table>
            </syntax>
         </when>
         <elsewhen test="rel=2" >
            <syntax>
               <line>
                  <var name="nwfts" >
                  </var>
               </line>
               <table name="test_wfs" >
                  <rows start="1" end="nwfts" >
                     <col name="elts" >
                     </col>
                     <col name="nnts" >
                     </col>
                     <col name="llts" >
                     </col>
                     <col name="octs" >
                     </col>
                     <col name="enerts" >
                     </col>
                     <col name="rcutts" >
                     </col>
                     <col name="rcutusts" >
                     </col>
                     <col name="jjts" type="REAL" >
                        <info> total angular momentum of the state
                        </info>
                     </col>
                  </rows>
               </table>
            </syntax>
         </elsewhen>
         <otherwise>
            <syntax>
               <line>
                  <var name="nwfts" >
                  </var>
               </line>
               <table name="test_wfs" >
                  <rows start="1" end="nwfts" >
                     <col name="elts" >
                     </col>
                     <col name="nnts" >
                     </col>
                     <col name="llts" >
                     </col>
                     <col name="octs" >
                     </col>
                     <col name="enerts" >
                     </col>
                     <col name="rcutts" >
                     </col>
                     <col name="rcutusts" >
                     </col>
                  </rows>
               </table>
            </syntax>
         </otherwise>
      </choose>
   </card>
   <section title="Notes" >
      <text>
For PP generation you do not need to specify namelist &amp;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
      </text>
      <subsection title="Output files written" >
         <text>
* file_tests            &quot;prefix&quot;.test    results of transferability test

for each testing configuration N:

* file_wavefunctions    &quot;prefix&quot;N.wfc     all-electron KS orbitals
* file_wavefunctionsps  &quot;prefix&quot;Nps.wfc   pseudo KS orbitals

if lsd=1:

* file_wavefunctions    &quot;prefix&quot;N.wfc.up  all-electron KS up orbitals
* file_wavefunctions    &quot;prefix&quot;N.wfc.dw  all-electron KS down orbitals

if rel=2 and lsmall=.true.:

* file_wavefunctions    &quot;prefix&quot;.wfc.small  all-electron KS small component

if parameters for logarithmic derivatives are specified:

* file_logder           &quot;prefix&quot;Nps.dlog  all-electron logarithmic derivatives
* file_logderps         &quot;prefix&quot;Nps.dlog  pseudo logarithmic derivatives

&quot;N&quot; is not present if there is just one testing configuration.
         </text>
      </subsection>
      <subsection title="Recipes to reproduce old all-electron atomic results with the ld1 program" >
         <text>
* 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=&apos;NOX-NOC&apos;

* The Herman-Skillman tables can be reproduced with:

    rel=0,
    isic=0,
    latt=1,
    dft=&apos;SL1-NOC&apos;

* Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be
reproduced with:

    rel=2,
    isic=0,
    latt=1,
    dft=&apos;SL1-NOC&apos;

* Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with:

    rel=2,
    isic=1,
    latt=0,
    dft=&apos;NOX-NOC&apos;

* The revised PBE described in PRL 80, 890 (1998) can be obtained with:

    isic=0
    latt=0
    dft=&apos;SLA-PW-RPB-PBC&apos; or &apos;dft=&apos;revPBE&apos;

* 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=&apos;sla-vwn&apos; for the LDA case
    dft=&apos;PBE&apos;     for the PBE case

* The NIST results in PRA 55, 191 (1997):

    LDA:
        rel=0
        dft=&apos;sla-vwn&apos;

    LSD:
        rel=0
        lsd=1
        dft=&apos;sla-vwn&apos;

    RLDA
        rel=2
        rel_dist=&apos;average&apos;
        dft=&apos;rxc-vwn&apos;

    ScRLDA:
        rel=1
        dft=&apos;rxc-vwn&apos;
         </text>
      </subsection>
   </section>
</input_description>
