mirror of https://gitlab.com/QEF/q-e.git
1994 lines
80 KiB
Plaintext
1994 lines
80 KiB
Plaintext
Input data format: { } = optional, [ ] = it depends
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All quantities whose dimensions are not explicitly specified are in
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HARTREE ATOMIC UNITS
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===============================================================================
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&CONTROL
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...
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/
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&SYSTEM
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...
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/
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&ELECTRONS
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...
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/
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[ &IONS
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...
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/ ]
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[ &CELL
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...
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/ ]
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[ &WANNIER
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...
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/ ]
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ATOMIC_SPECIES
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X Mass_X PseudoPot_X
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Y Mass_Y PseudoPot_Y
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Z Mass_Z PseudoPot_Z
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ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
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in all cases except calculation = 'neb' or 'smd' :
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X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
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Y 0.5 0.0 0.0
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Z O.0 0.2 0.2
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if calculation = 'neb' .OR. 'smd' :
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first_image
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X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
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Y 0.5 0.0 0.0
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Z O.0 0.2 0.2
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{ intermediate_image 1
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X 0.0 0.0 0.0
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Y 0.9 0.0 0.0
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Z O.0 0.2 0.2
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intermediate_image ...
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X 0.0 0.0 0.0
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Y 0.9 0.0 0.0
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Z O.0 0.2 0.2 }
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last_image
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X 0.0 0.0 0.0
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Y 0.7 0.0 0.0
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Z O.0 0.5 0.2
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[ CELL_PARAMETERS { cubic | hexagonal }
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a(1,1) a(2,1) a(3,1)
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a(1,2) a(2,2) a(3,2)
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a(1,3) a(2,3) a(3,3) ]
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[ OCCUPATIONS
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f_inp(1,1) f_inp(2,1) f_inp(3,1) ... f_inp(10,1)
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f_inp(11,1) f_inp(12,1) ... f_inp(nbnd,1)
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[ f_inp(1,2) f_inp(2,2) f_inp(3,2) ... f_inp(10,2)
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f_inp(11,2) f_inp(12,2) ... f_inp(nbnd,2) ] ]
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[ CLIMBING_IMAGES
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list of images, separated by a comma ]
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[ CONSTRAINTS
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nconstr { constr_tol }
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constr_type(.) constr(1,.) constr(2,.) { constr_target(.) } ]
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===============================================================================
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NAMELIST &CONTROL
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calculation CHARACTER ( default = 'cp' )
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a string describing the task to be performed:
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'cp', 'scf', 'nscf', 'relax', 'vc-relax', 'vc-cp', 'neb',
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'smd', 'cp-wf', 'fpmd', 'metadyn'
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where :
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cp = Car-Parrinello MD (includes cases 'scf' and 'relax')
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scf = electron minimization
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nscf = non-selfconsistent calculation of KS states:
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reads the charge density previously saved to disk,
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sets occupancies to a bogus nonzero value
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relax = ionic minimization
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vc-relax = ionic + cell minimization
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vc-cp = variable-cell Car-Parrinello (-Rahman) dynamics
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neb = Nudged Elastc Band method
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smd = String Method Dynamics
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cp-wf = Car-Parrinello MD with Wannier functions
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fpmd = CP works in FPMD compatibility mode, with all FPMD
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features not yet ported in CP, but works only for
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norm-conserving pseudopotentials
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metadyn = Laio-Parrinello meta-dynamics
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title CHARACTER ( default = 'MD Simulation' )
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reprinted on output.
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restart_mode CHARACTER ( default = 'restart' )
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from_scratch = from scratch
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NEB only: the starting path is obtained
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with a linear interpolation between the images
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specified in the ATOMIC_POSITIONS card.
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Note that in the linear interpolation
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periodic boundary conditions ARE NON USED.
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restart = continue a previous simulation,
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and performs "nstep" new steps,
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reset_counters = continue a previous simulation,
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performs "nstep" new steps, resetting
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the counter and averages
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upto = continue a previous simulation and stops
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when the counter value is equal "nstep"
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nstep INTEGER
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number of ionic + electronic steps
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default = 1 if calculation = 'scf', 'nscf'
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= 0 if calculation = 'neb', 'smd'
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= 50 for the other cases
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tstress LOGICAL ( default = .FALSE. )
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This flag controls the printing of the stress, always .TRUE.
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when the cell is moving.
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.TRUE. = write the stress tensor to standard output
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every "iprint" steps.
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.FALSE. = do not write the stress tensor stdout.
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tprnfor LOGICAL ( default = .FALSE. )
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This flag controls the printing of the interatomic forces,
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always .TRUE. when the ions are moving.
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.TRUE. = write the atomic forces to standard output every
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"iprint" steps.
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.FALSE. = do not write atomic forces to stdout.
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dt REAL ( default = 1.D0 )
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time step for molecular dynamics, in Hartree atomic units.
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( 1 a.u. of time = 2.4189 * 10^-17 s )
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ekin_conv_thr REAL ( default = 1.D-6 )
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convergence criterion for electron minimization:
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convergence is achieved when "ekin < ekin_conv_thr".
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See also etot_conv_thr - both criteria must be satisfied.
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etot_conv_thr REAL ( default = 1.D-4 )
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convergence criteria for ion minimization:
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"etot(n+1)-etot(n) < etot_conv_thr", where "n" is the step
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index, and "etot" the DFT energy.
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See also ekin_conv_thr for electron minimization and
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forc_conv_thr for ion minimization - both criteria must be
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satisfied.
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forc_conv_thr REAL ( default = 1.D-3 )
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"MAXVAL(fion) < forc_conv_thr", where fion are the atomic
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forces.
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See also etot_conv_thr - both criteria must be satisfied.
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max_seconds REAL ( default = 1.D+7 )
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smoothly terminate program after the specified number of seconds
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this parameter is typically used to prevent an hard kill from
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the queuing system.
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tefield LOGICAL ( default = .FALSE.)
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If .TRUE. perform calculations with a finite electric field
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which is described through the modern theory of the polarization
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iprint INTEGER ( default = 10 )
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Number of steps between successive writings of relevant
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physical quantities to standard output and to files "fort.3?"
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or "prefix.???" depending on "prefix" parameter
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isave INTEGER ( default = 100 )
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Number of steps between successive savings of
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information needed to restart the run ( see also ndr, ndw ).
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prefix CHARACTER ( default = 'cp' )
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basename prepended to input/output filenames.
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verbosity CHARACTER
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'high' | 'default' | 'low' | 'minimal'
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outdir CHARACTER ( default = current directory ('./') )
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input, temporary, output files are found in this directory.
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disk_io CHARACTER
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'high', 'default', 'low', 'minimal'
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'high' will write charge density files in CP
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The charge density is not needed to restart but
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may be needed for other purposes
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pseudo_dir CHARACTER ( default = current directory ('./') )
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directory containing pseudopotential files.
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ndr, ndw INTEGER ( default = 50 )
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Units for input and output restart file.
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===============================================================================
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NAMELIST &SYSTEM
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ibrav INTEGER
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bravais-lattice index (must be specified)
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see at the end of this file
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celldm(i) REAL, DIMENSION(6)
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crystallographic constants - see at the end of this file
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alat = celldm(1) is the lattice parameter "a" (in BOHR)
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only needed celldm (depending on ibrav) must be specified
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a, b, c, cosab, cosac, cosbc:
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REAL
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traditional crystallographic constants (a,b,c in ANGSTROM)
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specify either these or celldm but not both
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nat INTEGER
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number of atoms in the unit cell - must be specified
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ntyp INTEGER
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number of types of atoms in the unit cell - must be specified
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ecutwfc REAL
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kinetic energy cutoff (Ry) for wavefunctions
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(must be specified)
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ecutrho REAL ( default = 4 * ecutwfc )
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kinetic energy cutoff (Ry) for charge density and potential
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May be larger ( for ultrasoft PP ) or somewhat smaller
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( but not much smaller ) than the default value. Note that
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if you have norm-conserving PP only, setting it to a larger
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value than the default is a waste of time.
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nelec INTEGER
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number of electron in the unit cell. If not specified it is
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read from the pseudopotential
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tot_charge INTEGER ( default = 0 )
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total system charge. Used only if nelec is unspecified,
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otherwise it is ignored.
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nbnd INTEGER ( default = nelec / 2 )
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number of electronic states (bands) to be calculated.
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xc_type CHARACTER ( default = read from pseudopot )
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can be used to force a given functional
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'BLYP' use Becke-Lee-Yang-Parr GCC-XC Functional
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'BP' use Becke-Perdew GCC-XC Functionals
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'PBE' use Perdew-Burke-Ernzerhof GCC-XC Functionals
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'PZ' use Slater X, and Perdew-Zunger C Functionals
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'PW' use Slater X, and Perdew-Wang C Functionals
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'LDA' use LDA xc functional: the xc potential is
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calculated through an interpolation table
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occupations CHARACTER
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a string describing the occupation of the electronic states.
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In the case of conjugate gradient style of minimization
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of the electronic states, if occupations is set to 'ensemble',
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this allows ensemble DFT calculations for metallic systems
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smearing CHARACTER
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a string describing the kind of occupations for electronic states
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in the case of ensemble DFT (occupations == 'ensemble' );
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now only Fermi-Dirac ('fd') case is implemented
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degauss REAL ( default = 0.D0 )
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parameter for the smearing function, only used for ensemble DFT
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calculations
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nspin INTEGER ( default = 1 )
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nspin = 1 : non-polarized calculation
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nspin = 2 : spin-polarized calculation
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nelup, neldw REAL
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number of spin-up and spin-down electrons, respectively.
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The sum must yield nelec that must also be specified
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explicitly in this case.
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multiplicity INTEGER ( default = 0 [unspecified] )
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spin multiplicity (2s+1). 1 is singlet, 2 for doublet etc.
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if unspecified or a non-zero value is specified in nelup/neldw
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then multiplicity variable is ignored.
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tot_magnetization INTEGER ( default = -1 [unspecified] )
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majority spin - minority spin (nelup - neldw).
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if unspecified or a non-zero value is specified in nelup/neldw
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then tot_magnetization variable is ignored.
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YES, there is redundancy! nelup/neldw are enough to specify
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the spin state. However these variables are not very convenient
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and will be eliminated from the input in future versions.
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It is recommended to use either 'multiplicity' or equivalently
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'tot_magnetization' to specify the spin state.
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ecfixed REAL ( default = 0.0 )
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qcutz REAL ( default = 0.0 )
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q2sigma REAL ( default = 0.1 )
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parameters for modified functional to be used in
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variable-cell molecular dynamics (or in stress calculation).
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"ecfixed" is the value (in Rydberg) of the constant-cutoff;
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"qcutz" and "q2sigma" are the height and the width (in Rydberg)
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of the energy step for reciprocal vectors whose square modulus
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is greater than "ecfixed". In the kinetic energy, G^2 is
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replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
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See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995)
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Comment: For what would have been ecutwfc = 25.0 Ryd in fixed cell
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calculations one should use the following set of parameters for
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cell dynamics:
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(ecutwfc = 30.0, ecfixed = 25.0, qcutz = 25.0, q2sigma = 3.0)
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nr1,nr2,nr3 INTEGER
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three-dimensional FFT mesh (hard grid) for charge
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density (and scf potential). If not specified
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the grid is calculated based on the cutoff for
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charge density (see also "ecutrho")
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nr1s,nr2s,nr3s INTEGER
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three-dimensional mesh for wavefunction FFT and for the smooth
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part of charge density ( smooth grid ).
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Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )
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nr1b, nr2b, nr3b
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INTEGER
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dimensions of the "box" grid for Ultrasoft pseudopotentials
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must be specified if Ultrasoft PP are present
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===============================================================================
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NAMELIST &ELECTRONS
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electron_maxstep
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INTEGER ( default = 100 )
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maximum number of iterations in a scf step
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electron_dynamics
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CHARACTER ( default = 'none' )
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set how electrons should be moved
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none = electronic degrees of freedom (d.o.f.) are kept fixed
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sd = steepest descent algorithm is used to minimize
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electronic d.o.f.
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damp = damped dynamics is used to propagate electronic d.o.f.
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verlet = standard Verlet algorithm is used to propagate
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electronic d.o.f.
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cg = conjugate gradient is used to converge the
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wavefunction at each ionic step. 'cg' can be used
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interchangeably with 'verlet' for a couple of ionic
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steps in order to "cool down" the electrons and
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return them back to the Born-Oppenheimer surface.
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Then 'verlet' can be restarted again. This procedure
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is useful when electronic adiabaticity in CP is lost
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yet the ionic velocities need to be preserved.
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emass REAL ( default = 400.D0 )
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effective electron mass in the CP Lagrangian, in atomic units
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( 1 a.u. of mass = 1/1822.9 a.m.u. = 9.10939 * 10^-31 kg )
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emass_cutoff REAL ( default = 2.5D0 )
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mass cut-off (in Rydberg) for the Fourier acceleration
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effective mass is rescaled for "G" vector components with
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kinetic energy above "emass_cutoff"
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orthogonalization
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CHARACTER ( default = 'ortho' )
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selects the orthonormalization method for electronic wave
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functions
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ortho = use iterative algorithm - if it doesn't converge,
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reduce the timestep, or use options ortho_max
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and ortho_eps, or use Gram-Schmidt instead just
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to start the simulation
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Gram-Schmidt = use Gram-Schmidt algorithm - to be used ONLY in
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the first few steps.
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YIELDS INCORRECT ENERGIES AND EIGENVALUES.
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ortho_eps REAL ( default = 1.D-8 )
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tolerance for iterative orthonormalization
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meaningful only if orthogonalization = 'ortho'
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ortho_max INTEGER ( default = 20 )
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maximum number of iterations for orthonormalization
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meaningful only if orthogonalization = 'ortho'
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electron_damping
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REAL ( default = 0.1D0 )
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damping frequency times delta t, optimal values could be
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calculated with the formula :
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SQRT( 0.5 * LOG( ( E1 - E2 ) / ( E2 - E3 ) ) )
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where E1, E2, E3 are successive values of the DFT total energy
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in a steepest descent simulations.
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meaningful only if " electron_dynamics = 'damp' "
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electron_velocities
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CHARACTER
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zero = restart setting electronic velocities to zero
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default = restart using electronic velocities of the
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previous run
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electron_temperature
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CHARACTER ( default = 'not_controlled' )
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nose = control electronic temperature using Nose
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thermostat. see parameter "fnosee" and "ekincw"
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rescaling = control electronic temperature via velocities
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rescaling
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not_controlled = electronic temperature is not controlled
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ekincw REAL ( default = 0.001D0 )
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value of the average kinetic energy (in atomic units) forced
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by the temperature control
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meaningful only with " electron_temperature /= 'not_controlled' "
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fnosee REAL ( default = 1.D0 )
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oscillation frequency of the nose thermostat (in terahertz)
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meaningful only with " electron_temperature = 'nose' "
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startingwfc CHARACTER ( default = 'random' )
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random = randomize electronic wave functions ( see "ampre" )
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atomic = from superposition of atomic state
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(NOT YET IMPLEMENTED)
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ampre REAL ( default = 0.D0 )
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amplitude of the randomization ( allowed values: 0.0 - 1.0 )
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meaningful only if " startingwfc = 'random' "
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grease REAL ( default = 1.D0 )
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a number <= 1, very close to 1: the damping in electronic
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damped dynamics is multiplied at each time step by "grease"
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(avoids overdamping close to convergence: Obsolete ?)
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grease = 1 : normal damped dynamics
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tcg LOGICAL ( default = .FALSE. )
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if .TRUE. perform a conjugate gradient minimization of the
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electronic states for every ionic step.
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It requires Gram-Schmidt orthogonalization of the electronic
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states.
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maxiter INTEGER ( default = 100 )
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maximum number of conjugate gradient iterations for
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conjugate gradient minimizations of electronic states
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conv_thr REAL ( default = 1.D-6 )
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convergence criterion for energy in the case of
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conjugate gradient minimization of the electronic states
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passop REAL ( default = 0.3D0 )
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small step used in the conjugate gradient minimization
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of the electronic states.
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n_inner INTEGER ( default = 2 )
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number of internal cycles for every conjugate gradient
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iteration only for ensemble DFT
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epol INTEGER ( default = 3 )
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direction of the finite electric field (only if tefield == .TRUE.)
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In the case of a PARALLEL calculation only the case epol==3
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is implemented
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efield REAL ( default = 0.d0 )
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intensity in a.u. of the finite electric field
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(only if tefield == .TRUE.)
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===============================================================================
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NAMELIST &IONS ( only if calculation = 'cp', 'relax',
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'vc-relax', 'vc-cp', 'neb', 'smd' )
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ion_dynamics CHARACTER ( default = 'none' )
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set how ions should be moved
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none = ions are kept fixed
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sd = steepest descent algorithm is used to minimize ionic
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configuration
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cg = conjugate gradient algorithm is used to minimize ionic
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configuration
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damp = damped dynamics is used to propagate ions
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verlet = standard Verlet algorithm is used to propagate ions
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ion_nstepe INTEGER ( default = 1 )
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number of electronic steps per ionic step.
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ion_radius(i) REAL ( default = 0.5D0 )
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pseudo-atomic radius of the i-th atomic species for Ewald
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summation (one for each atomic type).
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values between 0.5 and 2.0 are usually used.
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ion_damping REAL ( default = 0.1D0 )
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damping frequency times delta t, optimal values could be
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calculated with the formula:
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SQRT( 0.5 * LOG( ( E1 - E2 ) / ( E2 - E3 ) ) )
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where E1 E2 E3 are successive values of the DFT total energy
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in a ionic steepest descent simulation.
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meaningful only if " ion_dynamics = 'damp' "
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ion_positions CHARACTER
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default = restart the simulation with atomic positions read
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from the restart file.
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from_input = restart the simulation with atomic positions read
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from standard input.
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( see also the card 'ATOMIC_POSITIONS' )
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ion_velocities CHARACTER
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|
initial ionic velocities
|
|
default = restart the simulation with atomic velocities read
|
|
from the restart file
|
|
change_step = restart the simulation with atomic velocities read
|
|
from the restart file, with rescaling due to the
|
|
timestep change, specify the old step via tolp
|
|
as in tolp = 'old_time_step_value' in au
|
|
random = start the simulation with random atomic velocities
|
|
from_input = restart the simulation with atomic velocities read
|
|
from standard input
|
|
( see the card 'ATOMIC_VELOCITIES' )
|
|
zero = restart the simulation with atomic velocities set
|
|
to zero
|
|
|
|
ion_temperature
|
|
CHARACTER ( default = 'not_controlled' )
|
|
nose = control ionic temperature using Nose-Hoover
|
|
thermostat see parameters "fnosep", "tempw",
|
|
"nhpcl", "ndega", "nhptyp"
|
|
rescaling = control ionic temperature via velocities
|
|
rescaling. see parameter "tolp"
|
|
not_controlled = ionic temperature is not controlled
|
|
|
|
|
|
tempw REAL ( default = 300.D0 )
|
|
value of the ionic temperature (in Kelvin) forced by the
|
|
temperature control.
|
|
meaningful only with " ion_temperature /= 'not_controlled' "
|
|
"ndega" controls number of degrees of freedom used in
|
|
temperature calculation
|
|
|
|
fnosep REAL ( default = 1.0D0 )
|
|
oscillation frequency of the nose thermostat (in terahertz)
|
|
[note that 3 terahertz = 100 cm^-1]
|
|
meaningful only with " ion_temperature = 'nose' "
|
|
for Nose-Hoover chain one can set frequencies of all thermostats
|
|
( fnosep = X Y Z etc. ) If only first is set, the defaults for
|
|
the others will be same.
|
|
|
|
nhpcl INTEGER ( default = 1 )
|
|
number of thermostats in the Nose-Hoover chain
|
|
currently maximum allowed is 4
|
|
|
|
nhptyp INTEGER ( default = 0 )
|
|
type of the "massive" Nose-Hoover chain thermostat
|
|
nhptyp=1 uses a NH chain per each atomic type
|
|
nhptyp=2 uses a NH chain per atom, this one is useful
|
|
for extremely rapid equipartitioning (equilibration is a
|
|
different beast)
|
|
nhptyp=3 together with nhgrp allows fine grained thermostat
|
|
control
|
|
NOTE: if using more than 1 thermostat per system there will
|
|
be a common thermostat added on top of them all, to disable
|
|
this common thermostat specify nhptyp=-X instead of nhptyp=X
|
|
|
|
nhgrp(i) INTEGER ( default = -1 )
|
|
specifies which thermostat group to use for given atomic type
|
|
when >0 assigns all the atoms in this type to thermostat
|
|
labeled nhgrp(i), when =-1 each atom in the type gets its own
|
|
thermostat. Example: H2CO, with types H (1), C(2), O(3);
|
|
setting nhgrp={-1 2 2} will add a thermostat per H, and one
|
|
common thermostat for both C&O.
|
|
|
|
ndega INTEGER ( default = 0 )
|
|
number of degrees of freedom used for temperature calculation
|
|
ndega <= 0 sets the number of degrees of freedom to
|
|
[3*nat-abs(ndega)], ndega > 0 is used as the target number
|
|
|
|
tolp REAL ( default = 100.D0 )
|
|
tolerance (in Kelvin) of the rescaling. When ionic temperature
|
|
differs from "tempw" more than "tolp" apply rescaling.
|
|
meaningful only with " ion_temperature = 'rescaling' "
|
|
and with ion_velocities='change_step', where it specifies
|
|
the old timestep
|
|
|
|
tranp(i) LOGICAL ( default = .FALSE. )
|
|
If .TRUE. randomize ionic positions ( see "amprp" ) for the
|
|
atomic type corresponding to the index i.
|
|
|
|
amprp(i) REAL ( default = 0.D0 )
|
|
amplitude of the randomization for the atomic type corresponding
|
|
to the index i ( allowed values: 0.0 - 1.0 ).
|
|
meaningful only if " tranp(i) = .TRUE.".
|
|
|
|
greasp REAL ( default = 1.D0 )
|
|
same as "grease", for ionic damped dynamics.
|
|
|
|
remove_rigid_rot
|
|
LOGICAL ( default = .FALSE. )
|
|
this keyword is useful when simulating the dynamics and/or the
|
|
thermodynamics of an isolated system. If set to true the total
|
|
torque of the internal forces is set to zero by adding new forces
|
|
that compensate the spurious interaction with the periodic
|
|
images. This allowes for the use of smaller supercells.
|
|
BEWARE: since the potential energy is no longer consistent with
|
|
the forces (it still contains the spurious interaction with the
|
|
repeated images), the total energy is not conserved anymore.
|
|
However the dynamical and thermodynamical properties should be
|
|
in closer agreement with those of an isolated system.
|
|
Also the final energy of a structural relaxation will be higher,
|
|
but the relaxation itself should be faster.
|
|
|
|
!
|
|
! ... keywords used only in NEB calculations
|
|
!
|
|
|
|
num_of_images INTEGER ( default = 0 )
|
|
number of points used to discretize the path
|
|
(it must be larger than 3)
|
|
|
|
opt_scheme
|
|
CHARACTER ( default = "quick-min" )
|
|
specify the type of optimization scheme
|
|
"sd" : steepest descent
|
|
"broyden" : quasi-Newton Broyden's second method (suggested)
|
|
"quick-min" : an optimisation algorithm based on the
|
|
projected velovity Verlet scheme
|
|
"langevin" : finite temperature langevin dynamics of the
|
|
string (smd only). It is used to compute the
|
|
average path and the free-energy profile.
|
|
|
|
CI_scheme CHARACTER. ( default = "no-CI" )
|
|
specify the type of Climbing Image scheme
|
|
"no-CI" : climbing image is not used
|
|
"auto" : original CI scheme. The image highest in energy
|
|
does not feel the effect of springs and is
|
|
allowed to climb along the path
|
|
"manual" : images that have to climb are manually selected.
|
|
See also CLIMBING_IMAGES card
|
|
|
|
first_last_opt LOGICAL ( default = .FALSE. )
|
|
also the first and the last configurations are optimised
|
|
"on the fly" (these images do not feel the effect of the springs)
|
|
|
|
damp REAL ( default = 1.D0 )
|
|
Damping coefficient. Ignored when "opt_scheme" is different
|
|
from "damped-dyn"
|
|
|
|
temp_req REAL ( default = 0.D0 Kelvin )
|
|
temperature used for the langevin dynamics of the string.
|
|
|
|
ds REAL ( default = 1.D0 )
|
|
optimisation step length ( Hartree atomic units ).
|
|
If opt_scheme="broyden" ds is used as a guess for the diagonal
|
|
part of the Jacobian matrix.
|
|
|
|
k_max, k_min REAL ( default = 0.1D0 Hartree atomic units )
|
|
set them to use a Variable Elastic Constants scheme
|
|
elastic constants are in the range [ k_min, k_max ]
|
|
this is useful to rise the resolution around the saddle point
|
|
|
|
path_thr REAL ( default = 0.05D0 eV / Angstrom )
|
|
the simulation stops when the error ( the norm of the force
|
|
orthogonal to the path in eV/A ) is less than path_thr.
|
|
|
|
use_freezing LOGICAL ( default = .FALSE. )
|
|
if. TRUE. the images are optimised according to their error:
|
|
only those images with an error larger than half of the largest
|
|
are optimised. The other images are kept frozen.
|
|
|
|
!
|
|
! ... keywords used only in meta-dynamics calculations ( see also the card
|
|
! ... COLLECTIVE_VARS )
|
|
!
|
|
|
|
fe_step(i) REAL ( default = 0.04 )
|
|
meta-dynamics step length (in principle different for each
|
|
collective variable), defined using the same units used
|
|
to define the collective variables themselves.
|
|
The step also defines the spread of the Gaussian-like bias
|
|
potential.
|
|
|
|
g_amplitude REAL ( default = 0.005 Hartree )
|
|
Amplitude of the gaussians used in meta-dynamics.
|
|
|
|
fe_nstep INTEGER ( default = 100 )
|
|
Maximum number of steps used to evaluate the potential of
|
|
mean force.
|
|
|
|
shake_nstep INTEGER ( default = 10 )
|
|
Number of steps used to switch to the new values of the
|
|
collective variables.
|
|
|
|
===============================================================================
|
|
NAMELIST &CELL ( only if calculation = 'vc-relax', 'vc-cp' )
|
|
|
|
cell_parameters
|
|
CHARACTER
|
|
default = restart the simulation with cell parameters read
|
|
from the restart file or "celldm" if
|
|
"restart = 'from_scratch'"
|
|
from_input = restart the simulation with cell parameters
|
|
from standard input.
|
|
( see the card 'CELL_PARAMETERS' )
|
|
|
|
cell_dynamics CHARACTER ( default = 'none' )
|
|
set how cell should be moved
|
|
none = cell is kept fixed
|
|
sd = steepest descent algorithm is used to optimise the
|
|
cell
|
|
damp-pr = damped dynamics is used to optimise the cell
|
|
( Parrinello-Rahman method ).
|
|
pr = standard Verlet algorithm is used to propagate
|
|
the cell ( Parrinello-Rahman method ).
|
|
|
|
cell_damping
|
|
REAL ( default = 0.1D0 )
|
|
damping frequency times delta t, optimal values could be
|
|
calculated with the formula :
|
|
SQRT( 0.5 * LOG( ( E1 - E2 ) / ( E2 - E3 ) ) )
|
|
where E1, E2, E3 are successive values of the DFT total energy
|
|
in a steepest descent simulations.
|
|
meaningful only if " cell_dynamics = 'damp' "
|
|
|
|
|
|
cell_velocities
|
|
CHARACTER
|
|
zero = restart setting cell velocity to zero
|
|
default = restart using cell velocity of the previous run
|
|
|
|
press REAL ( default = 0.D0 )
|
|
external pressure (in GPa: 1GPa = 10 kbar)
|
|
|
|
wmass REAL ( default = 0.D0 )
|
|
effective cell mass in the Parrinello-Rahman Lagrangian
|
|
(in atomic units) of the order of magnitude of the total atomic
|
|
mass (sum of the mass of the atoms) within the simulation cell.
|
|
|
|
cell_temperature
|
|
CHARACTER ( default = 'not_controlled )
|
|
nose = control cell temperature using Nose thermostat
|
|
see parameters "fnoseh" and "temph".
|
|
rescaling = control cell temperature via velocities
|
|
rescaling.
|
|
not_controlled = cell temperature is not controlled.
|
|
|
|
temph REAL ( default = 0.D0 )
|
|
value of the cell temperature (in ???) forced
|
|
by the temperature control.
|
|
meaningful only with " cell_temperature /= 'not_controlled' "
|
|
|
|
fnoseh REAL ( default = 1.D0 )
|
|
oscillation frequency of the nose thermostat (in terahertz)
|
|
meaningful only with " cell_temperature = 'nose' "
|
|
|
|
greash REAL ( default = 1.D0 )
|
|
same as "grease", for cell damped dynamics
|
|
|
|
cell_dofree CHARACTER ( default = 'all' )
|
|
select which of the cell parameters should be moved
|
|
all = all axis and angles are propagated
|
|
volume = the cell is simply rescaled, without changing the shape
|
|
x = only the x axis is moved
|
|
y = only the y axis is moved
|
|
z = only the z axis is moved
|
|
xy = only the x and y axis are moved, angles are unchanged
|
|
xz = only the x and z axis are moved, angles are unchanged
|
|
yz = only the y and z axis are moved, angles are unchanged
|
|
xyz = x, y and z axis are moved, angles are unchanged
|
|
|
|
|
|
===============================================================================
|
|
NAMELIST &WANNIER ( only if calculation = 'cp-wf' )
|
|
|
|
wf_efield LOGICAL ( default = .FALSE. )
|
|
If dynamics will be done in the presence of a field
|
|
|
|
wf_switch LOGICAL ( default = .FALSE. )
|
|
Whether to turn on the field adiabatically (adiabatic switch)
|
|
if true, then nbeg is set to 0.
|
|
|
|
sw_len INTEGER ( default = 1 )
|
|
No. of iterations over which the field will be turned on
|
|
to its final value. Starting value is 0.0
|
|
If sw_len < 0, then it is set to 1.
|
|
If you want to just optimize structures on the presence of a
|
|
field, then you may set this to 1 and run a regular geometry
|
|
optimization.
|
|
|
|
efx0 efy0 efz0 REAL ( default = 0.D0 )
|
|
Initial values of the field along x, y, and z directions
|
|
|
|
efx1 efy1 efz1 REAL ( default = 0.D0 )
|
|
Final values of the field along x, y, and z directions
|
|
|
|
wfsd LOGICAL ( default = .FALSE. )
|
|
Whether to do Steepest-Descent / Conjugate-Gradient
|
|
localization for the Wannier function calculation
|
|
if TRUE, then yes, else damped dynamics.
|
|
Remember, this is consistent with all the calwf options
|
|
as well as the tolw (see below).
|
|
Not a good idea to Wannier dynamics with this if you are
|
|
using restart='from_scratch' option, since the spreads
|
|
converge fast in the beginning and ortho goes bananas.
|
|
|
|
wfdt REAL ( default = 5.0D0 )
|
|
The minimum step size to take in the SD/CG direction
|
|
|
|
maxwfdt REAL ( default = 0.3D0 )
|
|
The maximum step size to take in the SD/CG direction
|
|
The code calculates an optimum step size, but that may be
|
|
either too small (takes forever to converge) or too large
|
|
(code goes crazy) . This option keeps the step size between
|
|
wfdt and maxwfdt. In my experience 0.1 and 0.5 work quite
|
|
well. (but don't blame me if it doesn't work for you
|
|
|
|
nit INTEGER ( default = 10 )
|
|
Number of iterations to do for Wannier convergence.
|
|
|
|
nsd INTEGER ( default = 10 )
|
|
Out of a total of NIT iterations, NSD will be Steepest-Descent
|
|
and ( nit - nsd ) will be Conjugate-Gradient.
|
|
|
|
wf_q REAL ( default = 1500.0D0 )
|
|
Fictitious mass of the A matrix used for obtaining
|
|
maximally localized Wannier functions. The unitary
|
|
transformation matrix U is written as exp(A) where
|
|
A is a anti-hermitian matrix. The Damped-Dynamics is performed
|
|
in terms of the A matrix, and then U is computed from A.
|
|
Usually a value between 1500 and 2500 works fine, but should
|
|
be tested.
|
|
|
|
wf_friction REAL ( default = 0.3D0 )
|
|
Damping coefficient for Damped-Dynamics.
|
|
|
|
nsteps INTEGER ( default = 20 )
|
|
Number of Damped-Dynamics steps to be performed per CP
|
|
iteration.
|
|
|
|
tolw REAL ( default = 1.D-8 )
|
|
Convergence criterion for localization.
|
|
|
|
adapt LOGICAL ( default = .TRUE. )
|
|
Whether to adapt the damping parameter dynamically.
|
|
|
|
calwf INTEGER ( default = 3 )
|
|
Wannier Function Options, can be 1,2,3,4,5
|
|
|
|
1. Output the Wannier function density, nwf and wffort
|
|
are used for this option. see below.
|
|
2. Output the Overlap matrix O_i,j=<w_i|exp{iGr}|w_j>. O is
|
|
written to unit 38. For details on how O is constructed,
|
|
see below.
|
|
3. Perform nsteps of Wannier dynamics per CP iteration, the
|
|
orbitals are now Wannier Functions, not Kohn-Sham orbitals.
|
|
This is a Unitary transformation of the occupied subspace
|
|
and does not leave the CP Lagrangian invariant. Expectation
|
|
values remain the same. So you will **NOT** have a constant
|
|
of motion during the run. Don't freak out, its normal.
|
|
4. This option starts for the KS states and does 1 CP iteration
|
|
and nsteps of Damped-Dynamics to generate maximally
|
|
localized wannier functions. Its useful when you have the
|
|
converged KS groundstate and want to get to the converged
|
|
Wannier function groundstate in 1 CP Iteration.
|
|
5. This option is similar to calwf 1, except that the output is
|
|
the Wannier function/wavefunction, and not the orbital
|
|
density. See nwf below.
|
|
|
|
nwf INTEGER ( default = 0 )
|
|
This option is used with calwf 1 and calwf 5. with calwf=1,
|
|
it tells the code how many Orbital densities are to be
|
|
output. With calwf=5, set this to 1(i.e calwf=5 only writes
|
|
one state during one run. so if you want 10 states, you have
|
|
to run the code 10 times). With calwf=1, you can print many
|
|
orbital densities in a single run.
|
|
See also the PLOT_WANNIER card for specifying the states to
|
|
be printed.
|
|
|
|
wffort INTEGER ( default = 40 )
|
|
This tells the code where to dump the orbital densities. Used
|
|
only with CALWF=1. for e.g. if you want to print 2 orbital
|
|
densities, set calwf=1, nwf=2 and wffort to an appropriate
|
|
number (e.g. 40) then the first orbital density will be
|
|
output to fort.40, the second to fort.41 and so on. Note that
|
|
in the current implementation, the following units are used
|
|
21,22,24,25,26,27,28,38,39,77,78 and whatever you define as
|
|
ndr and ndw. so use number other than these.
|
|
|
|
writev LOGICAL ( default = .FALSE. )
|
|
Output the charge density (g-space) and the list of g-vectors
|
|
This is useful if you want to reconstruct the electrostatic
|
|
potential using the Poisson equation. If .TRUE. then the
|
|
code will output the g-space charge density and the list
|
|
if G-vectors, and STOP.
|
|
Charge density is written to : CH_DEN_G_PARA.ispin (1 or 2
|
|
depending on the number of spin types) or CH_DEN_G_SERL.ispin
|
|
depending on if the code is being run in parallel or serial
|
|
G-vectors are written to G_PARA or G_SERL.
|
|
|
|
Nota Bene 1: For calwf = 5, wffort is not used. The
|
|
Wannier/Wave(function) coefficients are written to unit 22
|
|
and the corresponding g-vectors (basis vectors) are
|
|
written to unit 21. This option gives the g-vecs and
|
|
their coeffs. in reciprocal space, and the coeffs. are
|
|
complex. You will have to convert them to real space
|
|
if you want to plot them for visualization. calwf=1 gives
|
|
the orbital densities in real space, and this is usually
|
|
good enough for visualization.
|
|
|
|
Output files used by Wannier Function options are the following
|
|
|
|
fort.21: Used only when calwf=5, contains the full list of g-vecs.
|
|
fort.22: Used Only when calwf=5, contains the coeffs. corresponding
|
|
to the g-vectors in fort.21
|
|
fort.24: Used with calwf=3,contains the average spread
|
|
fort.25: Used with calwf=3, contains the individual Wannier
|
|
Function Spread of each state
|
|
fort.26: Used with calwf=3, contains the wannier centers along a
|
|
trajectory.
|
|
fort.27: Used with calwf=3 and 4, contains some general runtime
|
|
information from ddyn, the subroutine that actually
|
|
does the localization of the orbitals.
|
|
fort.28: Used only if efield=.TRUE. , contains the polarization
|
|
contribution to the total energy.
|
|
|
|
Also, The center of mass is fixed during the Molecular Dynamics.
|
|
|
|
BEWARE : THIS WILL ONLY WORK IF THE NUMBER OF PROCESSORS IS LESS THAN OR
|
|
EQUAL TO THE NUMBER OF STATES.
|
|
|
|
|
|
===============================================================================
|
|
CARDS: { } = optional
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
ATOMIC_SPECIES
|
|
|
|
Syntax:
|
|
|
|
ATOMIC_SPECIES
|
|
X(1) Mass_X(1) PseudoPot_X(ntyp)
|
|
X(2) Mass_X(2) PseudoPot_X(ntyp)
|
|
...
|
|
X(ntyp) Mass_X(ntyp) PseudoPot_X(ntyp)
|
|
|
|
Description:
|
|
X CHARACTER : label of the atom
|
|
Mass_X REAL : mass of the atomic species [amu: mass of C = 12]
|
|
not used if calculation='scf', 'nscf', 'phonon'
|
|
PseudoPot_X CHARACTER: file containing PP for this species
|
|
|
|
The pseudopotential file is assumed to be in the new UPF format.
|
|
If it doesn't work, the pseudopotential format is determined by
|
|
the file name:
|
|
*.vdb or *.van Vanderbilt US pseudopotential code
|
|
*.RRKJ3 Andrea Dal Corso's code (old format)
|
|
none of the above old PWscf norm-conserving format
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
|
|
|
|
alat : atomic positions are in units of alat
|
|
bohr : atomic positions are in a.u. (default)
|
|
crystal : atomic positions are in crystal coordinates (see below)
|
|
angstrom: atomic positions are in A
|
|
|
|
- in all cases EXCEPT calculation = 'neb' or 'smd' :
|
|
|
|
There are "nat" cards like the following
|
|
X x y z {if_pos(1) if_pos(2) if_pos(3)}
|
|
where :
|
|
X Character: label of the atom as specified in ATOMIC_SPECIES
|
|
x, y, z Real: atomic positions
|
|
if_pos: Integer, optional ( default = 1 ): component i of the force for
|
|
this atom is multiplied by if_pos(i), which must be either 0 or 1.
|
|
Used to keep selected atoms and/or selected components fixed in
|
|
meta-dynamics, neb, smd, MD dynamics or structural optimization
|
|
run.
|
|
|
|
- if calculation = 'neb' .OR. 'smd'
|
|
|
|
There are at least two groups of cards, each group composed by an identifier
|
|
followed by "nat" cards as specified above:
|
|
identifier
|
|
X x y z {if_pos(1) if_pos(2) if_pos(3)}
|
|
The first group ( identifier="first_image" ) contains the first image,
|
|
the last group ( identifier="last_image" ) contains the last image.
|
|
There is also the possibility of specifying intermediate images; in this case
|
|
their coordinates must be set between the first_image and the last_image.
|
|
( identifier="intermediate_image", followed by "nat" position cards ).
|
|
|
|
Image configurations must be specified in the following order:
|
|
|
|
first_image <= mandatory
|
|
X 0.0 0.0 0.0 { if_pos(1) if_pos(2) if_pos(3) }
|
|
Y 0.5 0.0 0.0 { if_pos(1) if_pos(2) if_pos(3) }
|
|
Z 0.0 0.2 0.2 { if_pos(1) if_pos(2) if_pos(3) }
|
|
intermediate_image 1 <= optional
|
|
X 0.0 0.0 0.0
|
|
Y 0.9 0.0 0.0
|
|
Z 0.0 0.2 0.2
|
|
intermediate_image ... <= optional
|
|
X 0.0 0.0 0.0
|
|
Y 0.9 0.0 0.0
|
|
Z 0.0 0.2 0.2
|
|
last_image <= mandatory
|
|
X 0.0 0.0 0.0
|
|
Y 0.7 0.0 0.0
|
|
Z 0.0 0.5 0.2
|
|
|
|
IMPORTANT: the total number of configurations specified in the input file
|
|
must be less than num_of_images (as specified in &IONS).
|
|
The initial path is obtained interpolating between the specified
|
|
configurations so that all images are equispaced (only the
|
|
coordinates of the first and last images are not changed).
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
ATOMIC_VELOCITIES
|
|
|
|
optional card : reads velocities (in atomic units) from standard input
|
|
|
|
Syntax:
|
|
|
|
ATOMIC_VELOCITIES
|
|
label(1) Vx(1) Vy(1) Vz(1)
|
|
....
|
|
label(n) Vx(n) Vy(n) Vz(n)
|
|
|
|
Where:
|
|
|
|
label CHARACTER(LEN=4) atomic label
|
|
Vx(:), Vy(:) and Vz(:) REAL x, y and z components of the
|
|
ionic velocities
|
|
|
|
IMPORTANT: when starting with ion_velocities="from_input" is convenient
|
|
to perform few steps (~5-10) with a smaller time step (0.5 a.u.)
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
CELL_PARAMETERS
|
|
|
|
optional card, needed only if ibrav = 0 is specified
|
|
|
|
Syntax:
|
|
|
|
CELL_PARAMETERS
|
|
a(1,1) a(2,1) a(3,1)
|
|
a(1,2) a(2,2) a(3,2)
|
|
a(1,3) a(2,3) a(3,3)
|
|
|
|
a(:,1) = crystal axis 1 alat units if celldm(1) was specified
|
|
2 2 a.u. if celldm(1)=0
|
|
3 3
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
CLIMBING_IMAGES
|
|
|
|
optional card, needed only if calculation = 'neb' and CI_scheme = 'manual'
|
|
|
|
Syntax:
|
|
|
|
CLIMBING_IMAGES
|
|
index1, index2, ..., indexN
|
|
|
|
where index1, index2, ..., indexN are the indices of the images to which
|
|
apply the Climbing Image procedure. If more than an image is specified they
|
|
must be separated by a comma
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
CONSTRAINTS
|
|
|
|
Ionic Constraints
|
|
|
|
Syntax:
|
|
|
|
CONSTRAINTS
|
|
nconstr { constr_tol }
|
|
constr_type(.) constr(1,.) constr(2,.) ... { constr_target(.) }
|
|
|
|
Where:
|
|
|
|
nconstr INTEGER, number of constraints
|
|
constr_tol REAL, tolerance for keeping the constraints satisfied
|
|
|
|
constr_type(.) CHARACTER, type of constrain :
|
|
|
|
'type_coord' : constraint on global coordination-number, i.e. the
|
|
average number of atoms of type B surrounding the
|
|
atoms of type A. The coordination is defined by
|
|
using a Fermi-Dirac.
|
|
(four indexes must be specified).
|
|
|
|
'atom_coord' : constraint on local coordination-number, i.e. the
|
|
average number of atoms of type A surrounding a
|
|
specific atom. The coordination is defined by
|
|
using a Fermi-Dirac.
|
|
(four indexes must be specified).
|
|
|
|
'distance' : constraint on interatomic distance (two atom indexes
|
|
must be specified ).
|
|
|
|
'planar_angle' : constraint on planar angle (three atom indexes must
|
|
be specified).
|
|
|
|
'torsional_angle' : constraint on torsional angle (four atom indexes
|
|
must be specified).
|
|
|
|
'bennett_proj' : constraint on the projection onto a given direction
|
|
of the vector defined by the position of one atom
|
|
minus the center of mass of the others.
|
|
( Ch.H. Bennett in Diffusion in Solids, Recent
|
|
Developments, Ed. by A.S. Nowick and J.J. Burton,
|
|
New York 1975 ).
|
|
|
|
constr(1,.) constr(2,.) ... REAL, these variables have different
|
|
meanings for different constraint
|
|
types:
|
|
'type_coord' : constr(1) is the first index of the
|
|
atomic type involved
|
|
constr(2) is the second index of the
|
|
atomic type involved
|
|
constr(3) is the cut-off radius for
|
|
estimating the coordination
|
|
constr(4) is a smoothing parameter
|
|
'atom_coord' : constr(1) is the atom index of the
|
|
atom with constrained coordination
|
|
constr(2) is the index of the atomic
|
|
type involved in the coordination
|
|
constr(3) is the cut-off radius for
|
|
estimating the coordination
|
|
constr(4) is a smoothing parameter
|
|
'distance' : atoms indices object of the
|
|
constraint, as they appear in
|
|
the 'ATOMIC_POSITION' CARD
|
|
'planar_angle', 'torsional_angle' : atoms indices object of the
|
|
constraint, as they appear in the
|
|
'ATOMIC_POSITION' CARD (beware the
|
|
order)
|
|
'bennett_proj' : constr(1) is the index of the atom
|
|
whose position is constrained.
|
|
constr(2:4) are the three coordinates
|
|
of the vector that specifies the
|
|
constraint direction.
|
|
|
|
constr_target REAL, target for the constrain ( angles are
|
|
specified in degrees ).
|
|
This variable is optional.
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
COLLECTIVE_VARS
|
|
|
|
Collective variables used for meta-dynamics calculations
|
|
|
|
Syntax:
|
|
|
|
COLLECTIVE_VARS
|
|
ncolvars { tolerance }
|
|
colvar_type(.) colvar(1,.) colvar(2,.) ...
|
|
|
|
Where:
|
|
|
|
ncolvars INTEGER, number of collective variables
|
|
tolerance REAL, tolerance used for SHAKE.
|
|
|
|
colvar_type(.) CHARACTER, type of collective variable :
|
|
|
|
... see the definition of constr_type in the CONSTRAINTS card.
|
|
|
|
colvar(1,.) colvar(2,.) ... REAL, these variables have different
|
|
meanings for different collective
|
|
variable types. See the definition of
|
|
constr in the CONSTRAINTS card.
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
PLOT_WANNIER
|
|
|
|
Indices of the states that have to be printed (only for calf=1 and calf=5).
|
|
|
|
Syntax:
|
|
|
|
PLOT_WANNIER
|
|
iwf(1) iwf(2) ...
|
|
|
|
Where:
|
|
|
|
|
|
iwf(:) INTEGER
|
|
These are the indices of the state that you want to output.
|
|
Also used with calwf = 1 and 5. If calwf = 1, then you need
|
|
nwf indices here (each in a new line). If CALWF=5, then just
|
|
one index in needed.
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
ibrav is the structure index:
|
|
|
|
ibrav structure celldm(2)-celldm(6)
|
|
|
|
0 "free", see above not used
|
|
1 cubic P (sc) not used
|
|
2 cubic F (fcc) not used
|
|
3 cubic I (bcc) not used
|
|
4 Hexagonal and Trigonal P celldm(3)=c/a
|
|
5 Trigonal R celldm(4)=cos(aalpha)
|
|
6 Tetragonal P (st) celldm(3)=c/a
|
|
7 Tetragonal I (bct) celldm(3)=c/a
|
|
8 Orthorhombic P celldm(2)=b/a,celldm(3)=c/a
|
|
9 Orthorhombic base-centered(bco) celldm(2)=b/a,celldm(3)=c/a
|
|
10 Orthorhombic face-centered celldm(2)=b/a,celldm(3)=c/a
|
|
11 Orthorhombic body-centered celldm(2)=b/a,celldm(3)=c/a
|
|
12 Monoclinic P celldm(2)=b/a,celldm(3)=c/a,
|
|
celldm(4)=cos(ab)
|
|
13 Monoclinic base-centered celldm(2)=b/a,celldm(3)=c/a,
|
|
celldm(4)=cos(ab)
|
|
14 Triclinic P celldm(2)= b/a,
|
|
celldm(3)= c/a,
|
|
celldm(4)= cos(bc),
|
|
celldm(5)= cos(ac),
|
|
celldm(6)= cos(ab)
|
|
|
|
The special axis is the z-axis, one basal-plane vector is along x,
|
|
and the other basal-plane vector is at angle beta for monoclinic
|
|
(beta is not actually used), at 120 degrees for trigonal and hexagonal(p)
|
|
groups, and at 90 degrees for remaining groups, excepted fcc, bcc,
|
|
tetragonal(i), for which the crystallographic vectors are as follows:
|
|
|
|
fcc bravais lattice.
|
|
====================
|
|
|
|
a1=(a/2)(-1,0,1), a2=(a/2)(0,1,1), a3=(a/2)(-1,1,0).
|
|
|
|
bcc bravais lattice.
|
|
====================
|
|
|
|
a1=(a/2)(1,1,1), a2=(a/2)(-1,1,1), a3=(a/2)(-1,-1,1).
|
|
|
|
tetragonal (i) bravais lattices.
|
|
================================
|
|
a1=(a/2,a/2,c/2), a2=(a/2,-a/2,c/2), a3=(-a/2,-a/2,c/2).
|
|
|
|
trigonal(r) groups.
|
|
===================
|
|
|
|
for these groups, the z-axis is chosen as the 3-fold axis, but the
|
|
crystallographic vectors form a three-fold star around the z-axis,
|
|
and the primitive cell is a simple rhombohedron. if c is the cosine
|
|
of the angle between any pair of crystallographic vectors, and if
|
|
tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3), the crystal-
|
|
lographic vectors are:
|
|
|
|
a1=a(0,2ty,tz), a2=a(tx,-ty,tz), a3=a(-tx,-ty,tz).
|
|
|
|
bco base centered orthorhombic
|
|
=============================
|
|
a1=(a/2,b/2,0), a2=(-a/2,b/2,0), a3=(0,0,c)
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FORMER FPMD INPUT
|
|
|
|
|
|
CHARACTER(LEN=80) :: occupations
|
|
! occupations = 'smearing' | 'tetrahedra' | 'fixed'* | 'from_input'
|
|
! select the electronic states filling mode
|
|
! 'smearing' smearing function is used around Fermi Level
|
|
! (see "ngauss" and "dgauss")
|
|
! NOT used in FPMD-N
|
|
! 'tetrahedra' tetrahedron method
|
|
! NOT used in FPMD-N
|
|
! 'fixed' fixed occupations automatically calculated
|
|
! 'from_input' fixed occupations given in the input
|
|
! ( see card 'OCCUPATIONS' )
|
|
|
|
|
|
=----------------------------------------------------------------------------=!
|
|
ELECTRONS Namelist Input Parameters
|
|
=----------------------------------------------------------------------------=!
|
|
|
|
CHARACTER(LEN=80) :: electron_dynamics
|
|
! electron_dynamics = 'sd'* | 'cg' | 'damp' | 'md' | 'none' | 'diis'
|
|
! set how electrons should be moved
|
|
! 'none' electronic degrees of freedom (d.o.f.) are kept fixed
|
|
! 'sd' steepest descent algorithm is used to minimize electronic d.o.f.
|
|
! 'cg' conjugate gradient algorithm is used to minimize electronic d.o.f.
|
|
! 'diis' DIIS algorithm is used to minimize electronic d.o.f.
|
|
! 'damp' damped dynamics is used to propagate electronic d.o.f.
|
|
! 'verlet' standard Verlet algorithm is used to propagate electronic d.o.f.
|
|
|
|
CHARACTER(LEN=80) :: electron_dynamics_allowed(6)
|
|
DATA electron_dynamics_allowed / 'sd', 'cg', 'damp', 'verlet', 'none', 'diis' /
|
|
|
|
INTEGER :: empty_states_nbnd
|
|
! number of empty states to be calculated every iprint steps
|
|
! default value is zero
|
|
|
|
INTEGER :: empty_states_maxstep
|
|
! meaningful only with "empty_states_nbnd > 0 "
|
|
! maximum number of iteration in the empty states calculation
|
|
! default is 100
|
|
|
|
REAL(dbl) :: empty_states_ethr
|
|
! meaningful only with "empty_states_nbnd > 0 "
|
|
! wave function gradient threshold, for convergence of empty states
|
|
! default value is ekin_conv_thr
|
|
|
|
INTEGER :: diis_size
|
|
! meaningful only with " electron_dynamics = 'diis' "
|
|
! size of the matrix used for the inversion in the iterative subspace
|
|
! default is 4, allowed value 1-5
|
|
|
|
INTEGER :: diis_nreset
|
|
! meaningful only with " electron_dynamics = 'diis' "
|
|
! number of steepest descendent step after a reset of the diis
|
|
! iteration, default value is 3
|
|
|
|
REAL(dbl) :: diis_hcut
|
|
! meaningful only with " electron_dynamics = 'diis' "
|
|
! energy cutoff (a.u.), above which an approximate diagonal
|
|
! hamiltonian is used in finding the direction to the minimum
|
|
! default is "1.0"
|
|
|
|
REAL(dbl) :: diis_wthr
|
|
! meaningful only with " electron_dynamics = 'diis' "
|
|
! convergence threshold for wave function
|
|
! this criterion is satisfied when the maximum change
|
|
! in the wave functions component between two diis steps
|
|
! is less than this threshold
|
|
! default value is ekin_conv_thr
|
|
|
|
REAL(dbl) :: diis_delt
|
|
! meaningful only with " electron_dynamics = 'diis' "
|
|
! electronic time step used in the steepest descendent step
|
|
! default is "dt"
|
|
|
|
INTEGER :: diis_maxstep
|
|
! meaningful only with " electron_dynamics = 'diis' "
|
|
! maximum number of iteration in the diis minimization
|
|
! default is electron_maxstep
|
|
|
|
LOGICAL :: diis_rot
|
|
! meaningful only with " electron_dynamics = 'diis' "
|
|
! if "diis_rot = .TRUE." enable diis with charge mixing and rotations
|
|
! default is "diis_rot = .FALSE."
|
|
|
|
REAL(dbl) :: diis_fthr
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! convergence threshold for ionic force
|
|
! this criterion is satisfied when the maximum change
|
|
! in the atomic force between two diis steps
|
|
! is less than this threshold
|
|
! default value is "0.0"
|
|
|
|
REAL(dbl) :: diis_temp
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! electronic temperature, significant only if ???
|
|
|
|
REAL(dbl) :: diis_achmix
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! "A" parameter in the charge mixing formula
|
|
! chmix = A * G^2 / (G^2 + G0^2) , G represents reciprocal lattice vectors
|
|
|
|
REAL(dbl) :: diis_g0chmix
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! "G0^2" parameter in the charge mixing formula
|
|
|
|
INTEGER :: diis_nchmix
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! dimension of the charge mixing
|
|
|
|
REAL(dbl) :: diis_g1chmix
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! "G1^2" parameter in the charge mixing formula
|
|
! metric = (G^2 + G1^2) / G^2 , G represents reciprocal lattice vectors
|
|
|
|
INTEGER :: diis_nrot(3)
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! start upgrading the charge density every "diis_nrot(1)" steps,
|
|
! then every "diis_nrot(2)", and at the end every "diis_nrot(3)",
|
|
! depending on "diis_rothr"
|
|
|
|
REAL(dbl) :: diis_rothr(3)
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! threshold on the charge difference between two diis step
|
|
! when max charge difference is less than "diis_rothr(1)", switch
|
|
! between the "diis_nrot(1)" upgrade frequency to "diis_nrot(2)",
|
|
! then when the max charge difference is less than "diis_rothr(2)",
|
|
! switch between "diis_nrot(2)" and "diis_nrot(3)", upgrade frequency,
|
|
! finally when the max charge difference is less than "diis_nrot(3)"
|
|
! convergence is achieved
|
|
|
|
REAL(dbl) :: diis_ethr
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! convergence threshold for energy
|
|
! this criterion is satisfied when the change
|
|
! in the energy between two diis steps
|
|
! is less than this threshold
|
|
! default value is etot_conv_thr
|
|
|
|
LOGICAL :: diis_chguess
|
|
! meaningful only with "electron_dynamics='diis' " and "diis_rot=.TRUE."
|
|
! if "diis_chguess = .TRUE." enable charge density guess
|
|
! between two diis step, defaut value is "diis_chguess = .FALSE."
|
|
|
|
=----------------------------------------------------------------------------=!
|
|
IONS Namelist Input Parameters
|
|
=----------------------------------------------------------------------------=!
|
|
|
|
|
|
CHARACTER(LEN=80) :: ion_dynamics
|
|
! ion_dynamics = 'sd' | 'cg' | 'damp' | 'verlet' | 'none'*
|
|
! set how ions should be moved
|
|
! 'none' ions are kept fixed
|
|
! 'sd' steepest descent algorithm is used to minimize ionic configuration
|
|
! 'cg' conjugate gradient algorithm is used to minimize ionic configuration
|
|
! 'damp' damped dynamics is used to propagate ions
|
|
! 'verlet' standard Verlet algorithm is used to propagate ions
|
|
|
|
CHARACTER(LEN=80) :: ion_dynamics_allowed(5)
|
|
DATA ion_dynamics_allowed / 'sd', 'cg', 'damp', 'verlet', 'none' /
|
|
|
|
REAL(dbl) :: ion_radius(nsx)
|
|
! pseudo-atomic radius of the i-th atomic species
|
|
! (for Ewald summation), values between 0.5 and 2.0 are usually used.
|
|
|
|
REAL(dbl) :: ion_damping
|
|
! meaningful only if " ion_dynamics = 'damp' "
|
|
! damping frequency times delta t, optimal values could be
|
|
! calculated with the formula
|
|
! sqrt(0.5*log((E1-E2)/(E2-E3)))
|
|
! where E1 E2 E3 are successive values of the DFT total energy
|
|
! in a ionic steepest descent simulation
|
|
|
|
CHARACTER(LEN=80) :: ion_positions
|
|
! ion_positions = 'default'* | 'from_input'
|
|
! 'default' restart the simulation with atomic positions read
|
|
! from the restart file
|
|
! 'from_input' restart the simulation with atomic positions read
|
|
! from standard input ( see the card 'ATOMIC_POSITIONS' )
|
|
|
|
CHARACTER(LEN=80) :: ion_velocities
|
|
! ion_velocities = 'zero' | 'default'* | 'random' | 'from_input'
|
|
! 'default' restart the simulation with atomic velocities read
|
|
! from the restart file
|
|
! 'random' start the simulation with random atomic velocities
|
|
! 'from_input' restart the simulation with atomic velocities read
|
|
! from standard input (see the card 'ATOMIC_VELOCITIES' )
|
|
! 'zero' restart the simulation with atomic velocities set to zero
|
|
|
|
CHARACTER(LEN=80) :: ion_temperature
|
|
! ion_temperature = 'nose' | 'not_controlled'* | 'rescaling'
|
|
! 'nose' control ionic temperature using Nose thermostat
|
|
! see parameters "fnosep" and "tempw"
|
|
! 'rescaling' control ionic temperature via velocities rescaling
|
|
! see parameter "tolp"
|
|
! 'not_controlled' ionic temperature is not controlled
|
|
|
|
REAL(dbl) :: tempw
|
|
! meaningful only with "ion_temperature /= 'not_controlled' "
|
|
! value of the ionic temperature (in Kelvin) forced
|
|
! by the temperature control
|
|
|
|
REAL(dbl) :: fnosep
|
|
! meaningful only with "ion_temperature = 'nose' "
|
|
! oscillation frequency of the nose thermostat (in terahertz)
|
|
|
|
REAL(dbl) :: tolp
|
|
! meaningful only with "ion_temperature = 'rescaling' "
|
|
! tolerance (in Kelvin) of the rescaling. When ionic temperature
|
|
! differs from "tempw" more than "tolp" apply rescaling.
|
|
|
|
LOGICAL :: tranp(nsx)
|
|
! tranp(i) control the randomization of the i-th atomic specie
|
|
! .TRUE. randomize ionic positions ( see "amprp" )
|
|
! .FALSE. do nothing
|
|
|
|
REAL(dbl) :: amprp(nsx)
|
|
! amprp(i) meaningful only if "tranp(i) = .TRUE.", amplitude of the
|
|
! randomization ( allowed values: 0.0 - 1.0 ) for the i-th atomic specie
|
|
|
|
REAL(dbl) :: greasp
|
|
! same as "grease", for ionic damped dynamics
|
|
! NOT used in FPMD
|
|
|
|
INTEGER :: ion_nstepe
|
|
! number of electronic steps for each ionic step
|
|
|
|
INTEGER :: ion_maxstep
|
|
! maximum number of step in ionic minimization
|
|
|
|
INTEGER :: upscale
|
|
! This variable is NOT used in FPMD
|
|
|
|
|
|
=----------------------------------------------------------------------------=!
|
|
CELL Namelist Input Parameters
|
|
=----------------------------------------------------------------------------=!
|
|
|
|
|
|
CHARACTER(LEN=80) :: cell_parameters
|
|
! cell_parameters = 'default'* | 'from_input'
|
|
! 'default' restart the simulation with cell parameters read
|
|
! from the restart file or "celldm" if "restart = 'from_scratch'"
|
|
! 'from_input' restart the simulation with cell parameters
|
|
! from standard input ( see the card 'CELL_PARAMETERS' )
|
|
|
|
CHARACTER(LEN=80) :: cell_dynamics
|
|
! cell_dynamics = 'sd' | 'pr' | 'none'*
|
|
! set how cell should be moved
|
|
! 'none' cell is kept fixed
|
|
! 'sd' steepest descent algorithm is used to minimize the cell
|
|
! 'pr' standard Verlet algorithm is used to propagate the cell
|
|
|
|
CHARACTER(LEN=80) :: cell_dynamics_allowed(3)
|
|
DATA cell_dynamics_allowed / 'sd', 'pr', 'none' /
|
|
|
|
CHARACTER(LEN=80) :: cell_velocities
|
|
! cell_velocities = 'zero' | 'default'*
|
|
! 'zero' restart setting cell velocity to zero
|
|
! 'default' restart using cell velocity of the previous run
|
|
|
|
REAL(dbl) :: press
|
|
! external pressure (in GPa: 1GPa = 10 kbar)
|
|
|
|
REAL(dbl) :: wmass
|
|
! effective cell mass in the Parrinello-Rahman Lagrangian (in atomic units)
|
|
! of the order of magnitude of the total atomic mass
|
|
! (sum of the mass of the atoms) within the simulation cell.
|
|
! if you do not specify this parameters, the code will compute
|
|
! its value based on some physical consideration
|
|
|
|
CHARACTER(LEN=80) :: cell_temperature
|
|
! cell_temperature = 'nose' | 'not_controlled'* | 'rescaling'
|
|
! 'nose' control cell temperature using Nose thermostat
|
|
! see parameters "fnoseh" and "temph"
|
|
! 'rescaling' control cell temperature via velocities rescaling
|
|
! 'not_controlled' cell temperature is not controlled
|
|
! NOT used in FPMD
|
|
|
|
REAL(dbl) :: temph
|
|
! meaningful only with "cell_temperature /= 'not_controlled' "
|
|
! value of the cell temperature (in ???) forced
|
|
! by the temperature control
|
|
! NOT used in FPMD
|
|
|
|
REAL(dbl) :: fnoseh
|
|
! meaningful only with "cell_temperature = 'nose' "
|
|
! oscillation frequency of the nose thermostat (in terahertz)
|
|
! NOT used in FPMD
|
|
|
|
REAL(dbl) :: greash
|
|
! same as "grease", for cell damped dynamics
|
|
! NOT used in FPMD
|
|
|
|
CHARACTER(LEN=80) :: cell_dofree
|
|
! cell_dofree = 'all'* | 'volume' | 'x' | 'y' | 'z' | 'xy' | 'xz' | 'yz' | 'xyz'
|
|
! select which of the cell parameters should be moved
|
|
! 'all' all axis and angles are propagated (default)
|
|
! 'volume' the cell is simply rescaled, without changing the shape
|
|
! 'x' only the "x" axis is moved
|
|
! 'y' only the "y" axis is moved
|
|
! 'z' only the "z" axis is moved
|
|
! 'xy' only the "x" and "y" axis are moved, angles are unchanged
|
|
! 'xz' only the "x" and "z" axis are moved, angles are unchanged
|
|
! 'yz' only the "y" and "z" axis are moved, angles are unchanged
|
|
! 'xyz' "x", "y" and "z" axis are moved, angles are unchanged
|
|
|
|
REAL(dbl) :: cell_factor
|
|
! NOT used in FPMD
|
|
|
|
|
|
|
|
|
|
|
|
----------------------------------------------------------------------
|
|
|
|
Description of the allowed input CARDS for FPMD code
|
|
|
|
----------------------------------------------------------------------
|
|
|
|
ATOMIC_SPECIES
|
|
|
|
set the atomic species been read and their pseudopotential file
|
|
|
|
Syntax:
|
|
|
|
ATOMIC_SPECIE
|
|
label(1) mass(1) psfile(1)
|
|
... ... ...
|
|
label(n) mass(n) psfile(n)
|
|
|
|
Example:
|
|
|
|
ATOMIC_SPECIES
|
|
O 16.0d0 O.BLYP.UPF
|
|
H 1.00d0 H.fpmd.UPF
|
|
|
|
Where:
|
|
|
|
label(i) ( character(len=4) ) label of the atomic species
|
|
mass(i) ( real ) atomic mass ( in a.m.u, carbon mass is 12.0 )
|
|
psfile(i) ( character(len=80) ) file name of the pseudopotential
|
|
|
|
----------------------------------------------------------------
|
|
|
|
ATOMIC_POSITIONS
|
|
|
|
set the atomic positions in the cell
|
|
|
|
Syntax:
|
|
|
|
ATOMIC_POSITIONS (units_option)
|
|
label(1) tau(1,1) tau(2,1) tau(3,1) mbl(1,1) mbl(2,1) mbl(3,1)
|
|
label(2) tau(1,2) tau(2,2) tau(3,2) mbl(1,2) mbl(2,2) mbl(3,2)
|
|
... ... ... ... ...
|
|
label(n) tau(1,n) tau(2,n) tau(3,n) mbl(1,3) mbl(2,3) mbl(3,3)
|
|
|
|
Example:
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.0099 0.0099 0.0000 0 0 0
|
|
H 1.8325 -0.2243 -0.0001 1 1 1
|
|
H -0.2243 1.8325 0.0002 1 1 1
|
|
|
|
Where:
|
|
|
|
units_option == crystal position are given in scaled units
|
|
units_option == bohr position are given in Bohr
|
|
units_option == angstrom position are given in Angstrom
|
|
units_option == alat position are given in units of alat
|
|
|
|
label(k) ( character(len=4) ) atomic type
|
|
tau(:,k) ( real ) coordinates of the k-th atom
|
|
mbl(:,k) ( integer ) mbl(i,k) > 0 the i-th coord. of the k-th
|
|
atom is allowed to be moved
|
|
|
|
----------------------------------------------------------------
|
|
|
|
K_POINTS
|
|
|
|
use the specified set of k points
|
|
|
|
Syntax:
|
|
|
|
K_POINTS (mesh_option)
|
|
n
|
|
xk(1,1) xk(2,1) xk(3,1) wk(1)
|
|
... ... ... ...
|
|
xk(1,n) xk(2,n) xk(3,n) wk(n)
|
|
|
|
Example:
|
|
|
|
K_POINTS
|
|
10
|
|
0.1250000 0.1250000 0.1250000 1.00
|
|
0.1250000 0.1250000 0.3750000 3.00
|
|
0.1250000 0.1250000 0.6250000 3.00
|
|
0.1250000 0.1250000 0.8750000 3.00
|
|
0.1250000 0.3750000 0.3750000 3.00
|
|
0.1250000 0.3750000 0.6250000 6.00
|
|
0.1250000 0.3750000 0.8750000 6.00
|
|
0.1250000 0.6250000 0.6250000 3.00
|
|
0.3750000 0.3750000 0.3750000 1.00
|
|
0.3750000 0.3750000 0.6250000 3.00
|
|
|
|
Where:
|
|
|
|
mesh_option == automatic k points mesh is generated automatically
|
|
with Monkhorst-Pack algorithm
|
|
mesh_option == crystal k points mesh is given in stdin in scaled units
|
|
mesh_option == tpiba k points mesh is given in stdin in units of ( 2 PI / alat )
|
|
mesh_option == gamma only gamma point is used ( default in CPMD simulation )
|
|
|
|
n ( integer ) number of k points
|
|
xk(:,i) ( real ) coordinates of i-th k point
|
|
wk(i) ( real ) weights of i-th k point
|
|
|
|
----------------------------------------------------------------
|
|
|
|
SETNFI
|
|
|
|
Reset the step counter to the specified value
|
|
|
|
Syntax:
|
|
|
|
SETNFI
|
|
nfi
|
|
|
|
Example:
|
|
|
|
SETNFI
|
|
100
|
|
|
|
Where:
|
|
|
|
nfi (integer) new value for the step counter
|
|
|
|
----------------------------------------------------------------
|
|
|
|
OCCUPATIONS
|
|
|
|
use the specified occupation numbers for electronic states.
|
|
Note, maximum 10 values per line!
|
|
|
|
Syntax (nspin == 1):
|
|
|
|
OCCUPATIONS
|
|
f(1) .... .... f(10)
|
|
f(11) .... f(nbnd)
|
|
|
|
Syntax (nspin == 2):
|
|
|
|
OCCUPATIONS
|
|
u(1) .... .... u(10)
|
|
u(11) .... u(nbnd)
|
|
d(1) .... .... d(10)
|
|
d(11) .... d(nbnd)
|
|
|
|
Example:
|
|
|
|
OCCUPATIONS
|
|
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
|
|
2.0 2.0 2.0 2.0 2.0 1.0 1.0
|
|
|
|
Where:
|
|
|
|
f(:) (real) these are the occupation numbers
|
|
for LDA electronic states.
|
|
|
|
u(:) (real) these are the occupation numbers
|
|
for LSD spin == 1 electronic states
|
|
d(:) (real) these are the occupation numbers
|
|
for LSD spin == 2 electronic states
|
|
|
|
Note: variable "nbnd" has to coincide with the number of states
|
|
with nonzero occupation in LDA case; with the largest number of
|
|
states with nonzero occupation between spin-up and spin-down in
|
|
LSD calculations !
|
|
|
|
----------------------------------------------------------------
|
|
|
|
VHMEAN
|
|
|
|
Calculation of potential average along a given axis
|
|
|
|
Syntax:
|
|
|
|
VHMEAN
|
|
unit nr rmin rmax asse
|
|
|
|
Example:
|
|
|
|
????
|
|
|
|
Where:
|
|
|
|
????
|
|
|
|
----------------------------------------------------------------
|
|
|
|
OPTICAL
|
|
|
|
Enable the calculations of optical properties
|
|
|
|
Syntax:
|
|
|
|
OPTICAL
|
|
woptical noptical boptical
|
|
|
|
Example:
|
|
|
|
???
|
|
|
|
Where:
|
|
|
|
woptical (REAL) frequency maximum in eV
|
|
noptical (INTEGER) number of intervals
|
|
boptical (REAL) electronic temperature (in K)
|
|
to calculate the fermi distribution function
|
|
|
|
----------------------------------------------------------------
|
|
|
|
DIPOLE
|
|
|
|
calculate polarizability
|
|
|
|
Syntax:
|
|
|
|
DIPOLE
|
|
|
|
Where:
|
|
|
|
no parameters
|
|
|
|
----------------------------------------------------------------
|
|
|
|
IESR
|
|
|
|
use the specified number of neighbour cells for Ewald summations
|
|
|
|
Syntax:
|
|
|
|
ESR
|
|
iesr
|
|
|
|
Example:
|
|
|
|
ESR
|
|
3
|
|
|
|
Where:
|
|
|
|
iesr (integer) determines the number of neighbour cells to be
|
|
considered:
|
|
iesr = 1 : nearest-neighbour cells (default)
|
|
iesr = 2 : next-to-nearest-neighbour cells
|
|
and so on
|
|
|
|
----------------------------------------------------------------
|
|
|
|
NEIGHBOURS
|
|
|
|
calculate the neighbours of (and the distance from) each atoms below the
|
|
distance specified by the parameter
|
|
|
|
Syntax:
|
|
|
|
NEIGHBOURS
|
|
cut_radius
|
|
|
|
Example:
|
|
|
|
NEIGHBOURS
|
|
4.0
|
|
|
|
Where:
|
|
|
|
cut_radius ( real ) radius of the region where atoms are considered
|
|
as neighbours ( in a.u. )
|
|
|
|
----------------------------------------------------------------
|
|
|
|
PSTAB
|
|
|
|
calculate the pseudopotential form factor using an interpolation table
|
|
|
|
Syntax:
|
|
|
|
PSTAB
|
|
pstab_size
|
|
|
|
Example:
|
|
|
|
PSTAB
|
|
20000
|
|
|
|
Where:
|
|
|
|
pstab_size (integer) size of the interpolation table
|
|
typically values are between 10000 and 50000
|
|
|
|
----------------------------------------------------------------
|
|
|
|
CELL_PARAMETERS
|
|
|
|
use the specified cell dimensions
|
|
|
|
Syntax:
|
|
|
|
CELL_PARAMETERS
|
|
HT(1,1) HT(1,2) HT(1,3)
|
|
HT(2,1) HT(2,2) HT(2,3)
|
|
HT(3,1) HT(3,2) HT(3,3)
|
|
|
|
Example:
|
|
|
|
CELL_PARAMETERS
|
|
24.50644311 0.00004215 -0.14717844
|
|
-0.00211522 8.12850030 1.70624903
|
|
0.16447787 0.74511792 23.07395418
|
|
|
|
Where:
|
|
|
|
HT(i,j) (real) cell dimensions ( in a.u. ),
|
|
note the relation with lattice vectors:
|
|
HT(1,:) = A1, HT(2,:) = A2, HT(3,:) = A3
|
|
|
|
----------------------------------------------------------------
|
|
|
|
TURBO
|
|
|
|
allocate space to store electronic states in real space while
|
|
computing charge density, and then reuse the stored state
|
|
in the calculation of forces instead of repeating the FFT
|
|
|
|
Syntax:
|
|
|
|
TURBO
|
|
nturbo
|
|
|
|
Example:
|
|
|
|
TURBO
|
|
64
|
|
|
|
Where:
|
|
|
|
nturbo (integer) number of states to be stored
|
|
|
|
----------------------------------------------------------------
|
|
|
|
ATOMIC_VELOCITIES
|
|
|
|
read velocities (in atomic units) from standard input
|
|
|
|
Syntax:
|
|
|
|
ATOMIC_VELOCITIES
|
|
label(1) Vx(1) Vy(1) Vz(1)
|
|
....
|
|
label(n) Vx(n) Vy(n) Vz(n)
|
|
|
|
Example:
|
|
|
|
???
|
|
|
|
Where:
|
|
|
|
label (character(len=4)) atomic label
|
|
Vx(:), Vy(:) and Vz(:) (REAL) x, y and z velocity components of
|
|
the ions
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
KSOUT
|
|
|
|
Enable the printing of Kohn Sham states
|
|
|
|
Syntax ( nspin == 2 ):
|
|
|
|
KSOUT
|
|
nu
|
|
iu(1) iu(2) iu(3) .. iu(nu)
|
|
nd
|
|
id(1) id(2) id(3) .. id(nd)
|
|
|
|
Syntax ( nspin == 1 ):
|
|
|
|
KSOUT
|
|
ns
|
|
is(1) is(2) is(3) .. is(ns)
|
|
|
|
Example:
|
|
|
|
???
|
|
|
|
Where:
|
|
|
|
nu (integer) number of spin=1 states to be printed
|
|
iu(:) (integer) indexes of spin=1 states, the state iu(k) is saved to file KS_UP.iu(k)
|
|
nd (integer) number of spin=2 states to be printed
|
|
id(:) (integer) indexes of spin=2 states, the state id(k) is saved to file KS_DW.id(k)
|
|
|
|
ns (integer) number of LDA states to be printed
|
|
is(:) (integer) indexes of LDA states, the state is(k) is saved to file KS.is(k)
|
|
|
|
----------------------------------------------------------------
|
|
|
|
KSOUT_EMPTY
|
|
|
|
Enable the printing of empty Kohn Sham states
|
|
|
|
Syntax ( nspin == 2 ):
|
|
|
|
KSOUT_EMPTY
|
|
nu
|
|
iu(1) iu(2) iu(3) .. iu(nu)
|
|
nd
|
|
id(1) id(2) id(3) .. id(nd)
|
|
|
|
Syntax ( nspin == 1 ):
|
|
|
|
KSOUT_EMPTY
|
|
ns
|
|
is(1) is(2) is(3) .. is(ns)
|
|
|
|
Example:
|
|
|
|
???
|
|
|
|
Where:
|
|
|
|
nu (integer) number of spin=1 empty states to be printed
|
|
iu(:) (integer) indexes of spin=1 empty states, the state iu(k)
|
|
is saved to file KS_EMP_UP.iu(k)
|
|
nd (integer) number of spin=2 empty states to be printed
|
|
id(:) (integer) indexes of spin=2 empty states, the state id(k)
|
|
is saved to file KS_EMP_DW.id(k)
|
|
|
|
ns (integer) number of LDA empty states to be printed
|
|
is(:) (integer) indexes of LDA empty states, the state is(k)
|
|
is saved to file KS_EMP.is(k)
|
|
|
|
Note: the first empty state has index "1" !
|
|
|
|
----------------------------------------------------------------
|