------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: ld1.x /  / Quantum Espresso (version: 6.0)
------------------------------------------------------------------------


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 containing the test valence electronic
                   configuration nc, nc=1,nconf. Same syntax as for "config".
                   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 Tue Oct 04 14:27:50 CEST 2016