mirror of https://gitlab.com/QEF/q-e.git
1270 lines
50 KiB
Plaintext
1270 lines
50 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: ld1.x / / Quantum ESPRESSO (version: 7.4)
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------------------------------------------------------------------------
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Input data cards for ld1.x program:
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Always present:
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1 namelist &input
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1.1 optional cards for all-electron calculations
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Needed for PP generation:
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2 namelist &inputp
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2.1 additional cards for PP generation
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Needed for pseudo-potential (PP) test. optional for PP generation:
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3 namelist &test
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3.1 optional cards for PP test
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========================================================================
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NAMELIST: &INPUT
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THIS NAMELIST IS ALWAYS NEEDED !
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+--------------------------------------------------------------------
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Variable: title
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Type: CHARACTER
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Description: A string describing the job.
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Status: OPTIONAL
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+--------------------------------------------------------------------
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///---
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EITHER:
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+--------------------------------------------------------------------
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Variable: zed
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Type: REAL
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See: atom
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Description: The nuclear charge (1 < zed < 100).
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IMPORTANT:
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Specify either "zed" OR "atom", not both!
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+--------------------------------------------------------------------
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OR:
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+--------------------------------------------------------------------
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Variable: atom
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Type: CHARACTER
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See: zed
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Description: Atomic symbol: atom='H', 'He', 'Be', etc.
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IMPORTANT:
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Specify either "atom" OR "zed", not both!
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+--------------------------------------------------------------------
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\\\---
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///---
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RADIAL GRID PARAMETERS:
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+--------------------------------------------------------------------
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Variable: xmin
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Type: REAL
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See: dx
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Default: -7.0 if "iswitch">1 or "rel"=0,
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-8.0 otherwise
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Description: Radial grid parameter.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: dx
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Type: REAL
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Description: Radial grid parameter.
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The radial grid is: r(i+1) = exp(xmin+i*dx)/zed a.u.
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Default: 0.0125 if "iswitch">1,
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0.008 otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rmax
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Type: REAL
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Description: Outermost grid point.
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Default: 100.0 a.u.
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+--------------------------------------------------------------------
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\\\---
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+--------------------------------------------------------------------
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Variable: beta
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Type: REAL
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Description: parameter for potential mixing
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Default: 0.2
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: tr2
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Type: REAL
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Description: convergence threshold for scf
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Default: 1e-14
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: iswitch
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Type: INTEGER
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Description: 1 all-electron calculation
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2 PP test calculation
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3 PP generation
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4 LDA-1/2 correction, needs a previously generated PP file
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Default: 1
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+--------------------------------------------------------------------
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///---
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PARAMETERS FOR LOGARITHMIC DERIVATIVES:
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+--------------------------------------------------------------------
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Variable: nld
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Type: INTEGER
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Description: the number of logarithmic derivatives to be calculated
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rlderiv
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Type: REAL
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Description: radius (a.u.) at which logarithmic derivatives are calculated
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: eminld, emaxld
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Type: REAL
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Description: Energy range (min, max energy, in Ry) at which
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logarithmic derivatives are calculated.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: deld
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Type: REAL
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Description: Delta e (Ry) of energy for logarithmic derivatives.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rpwe
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Type: REAL
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Description: radius (a.u.) at which partial wave expansions are calculated
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Default: rlderiv
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+--------------------------------------------------------------------
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If the above parameters are not specified, logarithmic
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derivatives and partial wave expansions are not calculated.
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\\\---
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+--------------------------------------------------------------------
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Variable: rel
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Type: INTEGER
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Description: 0 ... non relativistic calculation
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1 ... scalar relativistic calculation
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2 ... full relativistic calculation with spin-orbit
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Default: 0 for Z <= 18;
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1 for Z > 18
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lsmall
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Type: LOGICAL
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Default: .false.
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Description: if .true. writes on files the small component
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: max_out_wfc
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Type: INTEGER
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Default: 7
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Description: Maximum number of atomic wavefunctions written in the output
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file.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: noscf
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Type: LOGICAL
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Default: .false.
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Description: if .true. the charge is not computed. The occupations are
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not used and the eigenvalues and eigenfunctions are those
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of a hydrogen-like atom.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lsd
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Type: INTEGER
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Description: 0 ... non spin polarized calculation
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1 ... spin-polarized calculation
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BEWARE:
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not allowed if "iswitch"=3 (PP generation) or with full
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relativistic calculation
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Default: 0
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: dft
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Type: CHARACTER
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Description: Exchange-correlation functional.
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Examples:
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'PZ' Perdew and Zunger formula for LDA
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'PW91' Perdew and Wang GGA
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'BP' Becke and Perdew GGA
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'PBE' Perdew, Becke and Ernzerhof GGA
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'BLYP' ...
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For the complete list, see module "functionals" in ../Modules/
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The default is 'PZ' for all-electron calculations,
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it is read from the PP file in a PP calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: latt
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Type: INTEGER
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Description: 0 ... no Latter correction
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1 ... apply Latter correction
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Default: 0
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: isic
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Type: INTEGER
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Description: 0 ... no Self-interaction correction
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1 ... apply Self-interaction correction
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Default: 0
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Status: only for all-electron calculation
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rytoev_fact
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Type: REAL
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Default: as specified in file Modules/constants.f90
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Description: Factor used to convert Ry into eV.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: cau_fact
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Type: REAL
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Default: as specified in file Modules/constants.f90
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Description: Speed of light in a.u..
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(Be careful the default value is always used in the
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relativistic exchange.)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vdw
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Type: LOGICAL
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Default: .false.
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Description: If .true., the frequency dependent polarizability and van der
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Waals coefficient C6 will be computed in Thomas-Fermi and
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von Weizsaecker approximation(only for closed-shell ions).
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Status: Gradient-corrected DFT not yet implemented.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'ld1'
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Description: Prefix for file names - only for output file names
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containing the orbitals, logarithmic derivatives, tests
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See below for file names and the content of the file.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: verbosity
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Type: CHARACTER
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Default: 'low'
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Description: 'low' or 'high'
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if 'high' with "iswitch"=2,3 prints separately core and
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valence contributions to the energies. Print the
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frozen-core energy.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: file_charge
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Type: CHARACTER
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Default: ' '
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Description: Name of the file where the code writes the all-electron
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total charge. No charge is written if file_charge=' '.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: config
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Type: CHARACTER
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Default: ' '
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Description: A string with the electronic configuration.
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Example:
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'[Ar] 3d10 4s2 4p2.5'
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* If "lsd"=1, spin-up and spin-down state may appear twice
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with the respective occupancy: 3p4 3p2 = 4 up,
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2 down. Otherwise, the Hund's rule is assumed.
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* If "rel"=2, states with jj=l-1/2 are filled first.
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If a state appears twice, the first one has jj=l-1/2,
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the second one jj=l+1/2 (except S states)
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(Use rel_dist if you want to average the electrons
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over all available states.)
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* If config='default' the code uses "zed" to set the ground
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state electronic configuration for the atom.
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Negative occupancies are used to flag unbound states;
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they are not actually used.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: relpert
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Type: LOGICAL
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Default: .false.
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Description: If .true. the relativistic corrections to the non-relativistic
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Kohn-Sham energy levels ("rel"=0 .and. "lsd"=0) are computed using
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first-order perturbation theory in all-electron calculations.
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The corrections consist of the following terms:
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E_vel: velocity (p^4) correction
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E_Dar: Darwin term
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E_S-O: spin-orbit coupling
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The spin-orbit term vanishes for s-electron states and gives
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rise to a splitting of (2*l+1)*E_S-O for the other states.
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The separate contributions are printed only if verbosity='high'.
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Formulas and notation are based on the Herman-Skillman book:
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F. Herman and S. Skillman, "Atomic Structure Calculations",
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Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rel_dist
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Type: CHARACTER
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Default: 'energy'
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Description: 'energy' or 'average'
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* if 'energy' the relativistic l-1/2 states are filled first.
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* if 'average' the electrons are uniformly distributed
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among all the states with the given l.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: write_coulomb
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Type: LOGICAL
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Default: .false.
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Description: If .true., a fake pseudo-potential file with name X.UPF,
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where X is the atomic symbol, is written. It contains
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the radial grid and the wavefunctions as specified in input,
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plus the info needed to build the Coulomb potential
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for an all-electron calculation - for testing only.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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CARD:
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IF CONFIG IS EMPTY THE ELECTRONIC CONFIGURATION IS READ FROM
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THE FOLLOWING CARDS:
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________________________________________________________________________
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* IF rel < 2 :
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/////////////////////////////////////////
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// Syntax: //
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/////////////////////////////////////////
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nwf
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nl(1) n(1) l(1) oc(1) isw(1)
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nl(2) n(2) l(2) oc(2) isw(2)
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. . .
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nl(nwf) n(nwf) l(nwf) oc(nwf) isw(nwf)
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/////////////////////////////////////////
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* ELSE IF rel = 2 :
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/////////////////////////////////////////
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// Syntax: //
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/////////////////////////////////////////
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nwf
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nl(1) n(1) l(1) oc(1) jj(1)
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nl(2) n(2) l(2) oc(2) jj(2)
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. . .
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nl(nwf) n(nwf) l(nwf) oc(nwf) jj(nwf)
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/////////////////////////////////////////
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ENDIF
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________________________________________________________________________
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DESCRIPTION OF ITEMS:
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+--------------------------------------------------------------------
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Variable: nwf
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Type: INTEGER
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Description: number of wavefunctions
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nl
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Type: CHARACTER
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Description: wavefunction label (e.g. 1s, 2s, etc.)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: n
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Type: INTEGER
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Description: principal quantum number
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: l
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Type: INTEGER
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Description: angular quantum number
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: oc
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Type: REAL
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Description: occupation number
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: isw
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Type: INTEGER
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Description: the spin index (1-2) used only in the lsda case
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: jj
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Type: REAL
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Description: The total angular momentum (0.0 is allowed for complete
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shells: the codes fills 2l states with jj=l-1/2,
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2l+2 with jj=l+1/2).
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+--------------------------------------------------------------------
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===END OF CARD==========================================================
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========================================================================
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NAMELIST: &INPUTP
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+--------------------------------------------------------------------
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Variable: zval
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Type: REAL
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Default: (calculated)
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Description: Valence charge.
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zval is automatically calculated from available data.
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If the value of zval is provided in input, it will be
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checked versus the calculated value. The only case in
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which you need to explicitly provide the value of zval
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for noninteger zval (i.e. half core-hole pseudo-potentials).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: pseudotype
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Type: INTEGER
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Description: 1 ... norm-conserving, single-projector PP
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IMPORTANT: if pseudotype=1 all calculations are done
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using the SEMILOCAL form, not the separable nonlocal form
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2 ... norm-conserving PP in separable form (obsolescent)
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All calculations are done using SEPARABLE non-local form
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IMPORTANT: multiple projectors allowed but not properly
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implemented, use only if you know what you are doing
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3 ... ultrasoft PP or PAW
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: file_pseudopw
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Type: CHARACTER
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Status: REQUIRED
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Description: File where the generated PP is written.
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* if the file name ends with "upf" or "UPF",
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or in any case for spin-orbit PP (rel=2),
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the file is written in UPF format;
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* if the file name ends with 'psp' it is
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written in native CPMD format (this is currently
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an experimental feature); otherwise it is written
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in the old "NC" format if pseudotype=1, or
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in the old RRKJ format if pseudotype=2 or 3
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(no default, must be specified).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: file_recon
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Type: CHARACTER
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Description: File containing data needed for GIPAW reconstruction
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of all-electron wavefunctions from PP results.
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If you want to use additional states to perform the
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reconstruction, add them at the end of the list
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of all-electron states.
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Default: ' '
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lloc
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Type: INTEGER
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Default: -1
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Description: Angular momentum of the local channel.
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* lloc=-1 or lloc=-2 pseudizes the all-electron potential
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if lloc=-2 the original recipe of Troullier-Martins
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is used (zero first and second derivatives at r=0)
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* lloc>-1 uses the corresponding channel as local PP
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NB: if lloc>-1, the corresponding channel must be the last in the
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list of wavefunctions appearing after the namelist &inputp
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In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
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the j=lloc+1/2 wavefunctions must be at the end of the list.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rcloc
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Type: REAL
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Status: Must be specified only if "lloc"=-1, otherwise the
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corresponding value of "rcut" is used.
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Description: Matching radius (a.u.) for local pseudo-potential (no default).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nlcc
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Type: LOGICAL
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Default: .false.
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Description: If .true. produce a PP with the nonlinear core
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correction of Louie, Froyen, and Cohen
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[PRB 26, 1738 (1982)].
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: new_core_ps
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Type: LOGICAL
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Default: .false.
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Status: requires nlcc=.true.
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Description: If .true. pseudizes the core charge with bessel functions.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rcore
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Type: REAL
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Description: Matching radius (a.u.) for the smoothing of the core charge.
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If not specified, the matching radius is determined
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by the condition: rho_core(rcore) = 2*rho_valence(rcore)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: tm
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Type: LOGICAL
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Default: .false.
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Description: * .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)]
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* .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization
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[PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)]
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rho0
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Type: REAL
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Description: Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos
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method with 3 Bessel functions fails, specifying rho0 > 0
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may allow to override the problem (using 4 Bessel functions).
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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 "ecutmin" and "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:
|
|
"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
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: rm
|
|
|
|
Type: REAL
|
|
Description: Radius of the box used with spherical Bessel functions.
|
|
Default: 30 a.u.
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: configts(i), i=1,nconf
|
|
|
|
Type: CHARACTER
|
|
Description: A string array containing the test electronic configuration.
|
|
"configts"(nc), nc=1,"nconf", has the same syntax as for "config"
|
|
but only VALENCE states must be included.
|
|
If "configts"(i) is not set, the electron configuration
|
|
is read from the cards following the namelist.
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: lsdts(i), i=1,nconf
|
|
|
|
Type: INTEGER
|
|
Default: 1
|
|
See: lsd
|
|
Description: 0 or 1. It is the value of lsd used in the i-th test.
|
|
Allows to make simultaneously spin-polarized and
|
|
spin-unpolarized tests.
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: frozen_core
|
|
|
|
Type: LOGICAL
|
|
Default: .false.
|
|
Description: If .true. only the core wavefunctions of the first
|
|
configuration are calculated. The eigenvalues, orbitals
|
|
and energies of the other configurations are calculated
|
|
with the core of the first configuration.
|
|
The first configuration must be spin-unpolarized.
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: rcutv
|
|
|
|
Type: REAL
|
|
Description: Cutoff distance (CUT) for the inclusion of LDA-1/2 potential.
|
|
Needed (mandatory) only if "iswitch" = 4
|
|
Default: -1.0
|
|
+--------------------------------------------------------------------
|
|
|
|
===END OF NAMELIST======================================================
|
|
|
|
|
|
========================================================================
|
|
CARD:
|
|
|
|
IMPORTANT: THIS CARD HAS TO BE SPECIFIED FOR EACH MISSING CONFIGTS(I)
|
|
|
|
________________________________________________________________________
|
|
* IF lsd=1 :
|
|
|
|
/////////////////////////////////////////
|
|
// Syntax: //
|
|
/////////////////////////////////////////
|
|
|
|
nwfts
|
|
elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) iswts(1)
|
|
elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) iswts(2)
|
|
. . .
|
|
elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) iswts(nwfts)
|
|
|
|
/////////////////////////////////////////
|
|
|
|
|
|
* ELSE IF rel=2 :
|
|
|
|
/////////////////////////////////////////
|
|
// Syntax: //
|
|
/////////////////////////////////////////
|
|
|
|
nwfts
|
|
elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) jjts(1)
|
|
elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) jjts(2)
|
|
. . .
|
|
elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) jjts(nwfts)
|
|
|
|
/////////////////////////////////////////
|
|
|
|
|
|
* ELSE :
|
|
|
|
/////////////////////////////////////////
|
|
// Syntax: //
|
|
/////////////////////////////////////////
|
|
|
|
nwfts
|
|
elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1)
|
|
elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2)
|
|
. . .
|
|
elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts)
|
|
|
|
/////////////////////////////////////////
|
|
|
|
|
|
ENDIF
|
|
________________________________________________________________________
|
|
|
|
DESCRIPTION OF ITEMS:
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: nwfts
|
|
|
|
Type: INTEGER
|
|
Description: number of wavefunctions
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: elts
|
|
|
|
Type: CHARACTER
|
|
See: nls
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: nnts
|
|
|
|
Type: INTEGER
|
|
See: nns
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: llts
|
|
|
|
Type: INTEGER
|
|
See: lls
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: octs
|
|
|
|
Type: REAL
|
|
See: ocs
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: enerts
|
|
|
|
Type: REAL
|
|
Status: not used
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: rcutts
|
|
|
|
Type: REAL
|
|
Status: not used
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: rcutusts
|
|
|
|
Type: REAL
|
|
Status: not used
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: iswts
|
|
|
|
Type: INTEGER
|
|
Description: spin index (1 or 2, used in lsda case)
|
|
+--------------------------------------------------------------------
|
|
|
|
+--------------------------------------------------------------------
|
|
Variable: jjts
|
|
|
|
Type: REAL
|
|
Description: total angular momentum of the state
|
|
+--------------------------------------------------------------------
|
|
|
|
===END OF CARD==========================================================
|
|
|
|
|
|
|
|
:::: Notes
|
|
|
|
For PP generation you do not need to specify namelist &test, UNLESS:
|
|
|
|
1. you want to use a different configuration for unscreening wrt the
|
|
one used to generate the PP. This is useful for PP with semicore
|
|
states: use semicore states ONLY to produce the PP, use semicore
|
|
AND valence states (if occupied) to make the unscreening
|
|
|
|
2. you want to specify some more states for PAW style reconstruction of
|
|
all-electron orbitals from pseudo-orbitals
|
|
|
|
|
|
::: Output files written
|
|
|
|
* file_tests "prefix".test results of transferability test
|
|
|
|
for each testing configuration N:
|
|
|
|
* file_wavefunctions "prefix"N.wfc all-electron KS orbitals
|
|
* file_wavefunctionsps "prefix"Nps.wfc pseudo KS orbitals
|
|
|
|
if lsd=1:
|
|
|
|
* file_wavefunctions "prefix"N.wfc.up all-electron KS up orbitals
|
|
* file_wavefunctions "prefix"N.wfc.dw all-electron KS down orbitals
|
|
|
|
if rel=2 and lsmall=.true.:
|
|
|
|
* file_wavefunctions "prefix".wfc.small all-electron KS small component
|
|
|
|
if parameters for logarithmic derivatives are specified:
|
|
|
|
* file_logder "prefix"Nps.dlog all-electron logarithmic derivatives
|
|
* file_logderps "prefix"Nps.dlog pseudo logarithmic derivatives
|
|
|
|
"N" is not present if there is just one testing configuration.
|
|
|
|
|
|
|
|
::: Recipes to reproduce old all-electron atomic results with the ld1 program
|
|
|
|
* The Hartree results in Phys. Rev. 59, 299 (1940) or in
|
|
Phys. Rev. 59, 306 (1940) can be reproduced with:
|
|
|
|
rel=0,
|
|
isic=1,
|
|
dft='NOX-NOC'
|
|
|
|
* The Herman-Skillman tables can be reproduced with:
|
|
|
|
rel=0,
|
|
isic=0,
|
|
latt=1,
|
|
dft='SL1-NOC'
|
|
|
|
* Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be
|
|
reproduced with:
|
|
|
|
rel=2,
|
|
isic=0,
|
|
latt=1,
|
|
dft='SL1-NOC'
|
|
|
|
* Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with:
|
|
|
|
rel=2,
|
|
isic=1,
|
|
latt=0,
|
|
dft='NOX-NOC'
|
|
|
|
* The revised PBE described in PRL 80, 890 (1998) can be obtained with:
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isic=0
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latt=0
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dft='SLA-PW-RPB-PBC' or 'dft='revPBE'
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* The relativistic energies of closed shell atoms reported in PRB 64 235126 (2001)
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can be reproduced with:
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isic=0
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latt=0
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cau_fact=137.0359895
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dft='sla-vwn' for the LDA case
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dft='PBE' for the PBE case
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* The NIST results in PRA 55, 191 (1997):
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LDA:
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rel=0
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dft='sla-vwn'
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LSD:
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rel=0
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lsd=1
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dft='sla-vwn'
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RLDA
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rel=2
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rel_dist='average'
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dft='rxc-vwn'
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ScRLDA:
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rel=1
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dft='rxc-vwn'
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This file has been created by helpdoc utility on Wed Oct 16 19:29:41 CEST 2024
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