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!
! ------ DESCRIPTION OF THE INPUT FILE ---------
! (to be given as standard input)
!
! The format of the file is as follows:
!
! &CONTROL ... /
! &SYSTEM ... /
! &ELECTRONS ... /
! &IONS ... /
! &CELL ... / (optional)
! 'card_identifier 1'
! cards as specified by above identifier
! 'card identifier 2'
! cards as specified by above identifier
! ...
!
! ---------------- NAMELISTS PARAMETERS -------------------
! ( when appropriate default values are marked with a "*" )
! ... CONTROL Namelist
CHARACTER(LEN=80) :: calculation
! calculation = 'cp'* | 'scf' | 'relax' | 'vc-relax' | 'vc-cp' | 'nscf'
! 'cp' = Car-Parrinello MD (includes cases 'scf' and 'relax')
! 'scf' = electron minimization
! 'relax' = ionic minimization
! 'vc-relax' = ionic + cell minimization
! 'vc-cp' = variable-cell Car-Parrinello (-Rahman) dynamics
! 'nscf' = non-selfconsistent calculation of KS states (CP only:
! reads the charge density previously saved to disk,
sets occupancies to a bogus nonzero value)
CHARACTER(LEN=80) :: title
! title = 'title for this simulation'
CHARACTER(LEN=80) :: restart_mode
! restart_mode = 'from_scratch' | 'restart'* | 'reset_counters' | 'upto'
! Specify how to start/restart the CPMD simulation
! 'from_scratch' start a new simulation from scratch,
! with random wave functions
! 'restart' continue a previous simulation,
! and performs "nstep" new steps,
! 'reset_counters' continue a previous simulation,
! performs "nstep" new steps, resetting
! the counter and averages
! 'upto' continue a previous simulation,
! and stops when the counter value is equal "nstep"
CHARACTER(LEN=80) :: verbosity
! verbosity = 'high' | 'default'* | 'low' | 'minimal'
! Define the verbosity of the code output
INTEGER :: nstep
! Number of simulation steps, see "restart_mode"
INTEGER :: iprint
! Number of steps between successive writings of relevant physical
! quantities to standard output and to files "fort.3?" or "prefix.???"
! depending on "prefix" parameter
! (FPMD-N only)
INTEGER :: isave
! Number of steps between successive savings of
! information needed to restart the run (see NDR, NDW)
LOGICAL :: tstress
! This flag controls the printing of the stress, always true when
! the cell is moving
! .TRUE. write the stress tensor to standard output every "iprint" steps
! .FALSE. do not write the stress tensor stdout
LOGICAL :: tprnfor
! This flag controls the printing of the interatomic forces, always true when
! the ions are moving
! .TRUE. write the atomic forces to standard output every "iprint" steps
! .FALSE. do not write atomic forces to stdout
REAL(dbl) :: dt
! Time step of the CP molecular dynamics simulation,
! in atomic units ( 1 a.u. of time = 2.4189 * 10^-17 s )
! For non CP calculations, this represents the time advancing parameter
CHARACTER(LEN=256) :: outdir, prefix
! The path specified in "outdir" and the filename prefix "prefix"
! are used to store output files ( i.e. outdir/prefix.??? )
!
INTEGER :: ndr, ndw
! Units for input and output restart file
!
REAL(dbl) :: max_seconds
! terminate program after the specified number of seconds
!
LOGICAL :: check_memory
! The code performs a memory check, write on standard
! output the allocated memory at each step.
! Architecture Dependent - FPMD-N only
REAL(dbl) :: ekin_conv_thr
! convergence criterion for electron minimization:
! convergence is achieved when "ekin < ekin_conv_thr"
REAL(dbl) :: etot_conv_thr, forc_conv_thr
! convergence criteria for ion minimization:
! 1) "etot(n+1)-etot(n) < etot_conv_thr", where "n" is the step index,
! and "etot" the DFT energy
! 2) "MAXVAL(fion) < forc_conv_thr", where fion are the atomic forces
! convergence is achieved when both criteria are met
CHARACTER(LEN=80) :: disk_io
! disk_io = 'high', 'default'*, 'low', 'minimal'
disk_io = 'high' saves the charge density to disk for empty KS calculation
(CP only)
! ... SYSTEM Namelist
!
INTEGER :: ibrav
! index the Bravais lattice:
! ibrav structure point groups
! --- -------------- -------------------
! 1 cubic P (sc) m3m, 432, m3, <4>3m, 23
! 2 cubic F (fcc) m3m, 432, m3, <4>3m, 23
! 3 cubic I (bcc) m3m, 432, m3, <4>3m, 23
! 4 Hexagonal P 6, 6mm, 6/m, <6>, 622, 6/mmm, <6>2m
! 4 Trigonal P 3, 3m, <3>, 32, <3>m
! 5 Trigonal R 3, 3m, <3>, 32, <3>m
! 6 Tetragonal P (st) 4, 4mm, 4/m, <4>, 422, 4/mmm, <4>2m
! 7 Tetragonal I (bct) 4, 4mm, 4/m, <4>, 422, 4/mmm, <4>2m
! 8 Orthorhombic P 2mm, 222, mmm
! 9 Orthorhombic base-centered
! 10 Orthorhombic F ?
! 11 Orthorhombic I ?
! 12 Monoclinic P 2, 2/m, m
! 13 Monoclinic base-centered
! 14 Triclinic P 1, <1>
!
! if ibrav=0 basis vector given on input, see card 'CELL_PARAMETERS'
REAL(dbl) :: celldm(6)
! dimensions of the cell
! celldm(1) = a
! celldm(2) = b/a
! celldm(3) = c/a
! celldm(4) = cos(bc)
! celldm(5) = cos(ac)
! celldm(6) = cos(ab)
! only the celldm's that are meaningful for the Bravais lattice
! considered need be specified (others are ignored):
! ibrav = 1,2,3 : celldm(1)
! ibrav = 4,6,7 : celldm(1,3)
! ibrav = 5 : celldm(1,4)
! ibrav = 8-11 : celldm(1,2,3)
! ibrav = 12,13 : celldm(1,2,3,4)
! ibrav = 14 : celldm(1,2,3,4,5,6)
INTEGER :: nat
! total number of atoms
INTEGER :: ntyp
! number of atomic species
INTEGER :: nbnd
! number of electronic states (per spin if nspin=2)
INTEGER :: nelec
! number of electrons
REAL(dbl) :: ecutwfc
! energy cutoff for wave functions in k-space ( in Rydberg )
REAL(dbl) :: ecutrho
! energy cutoff for charge density in k-space ( in Rydberg )
INTEGER :: nr1, nr2, nr3
! dimensions of the real space grid for charge and potentials
! if not specified, default values are calculated
INTEGER :: nr1s, nr2s, nr3s
! dimensions of the real space grid for wavefunctions
! if not specified, default values are calculated
INTEGER :: nr1b, nr2b, nr3b
! dimensions of the "box" grid for Ultrasoft pseudopotentials
! must be specified if Ultrasoft PP are present
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 "degauss")
! not used in FPMD-N and CP90
! 'tetrahedra' tetrahedron method
! not used in FPMD-N and CP90
! 'fixed' fixed occupations automatically calculated
! 'from_input' fixed occupations given in the stdin
! ( see card 'OCCUPATIONS' )
REAL(dbl) :: degauss
! parameter for the smearing functions
! not used in FPMD-N and CP90
INTEGER :: ngauss
! parameter for the smearing functions
! not used in FPMD-N and CP90
INTEGER :: nspin
! number of spinors
! "nspin = 1" for spin-unpolarized simulations
! "nspin = 2" for spin-polarized simulations
INTEGER :: nelup, neldw
! meaningful only if "nspin = 2",
! "nelup" is the number of electrons with spin up
! "neldw" is the number of electrons with spin down
! "nelec = nelup + neldw"
LOGICAL :: nosym
! do not use symmetry
! not used in FPMD-N and CP90
REAL(dbl) :: ecfixed, qcutz, q2sigma
! parameters for constant cut-off simulations
! "ecfixed" is the value (in Rydberg) of the constant-cutoff
! "qcutz" and "q2sigma" are the height and the width (in Rydberg)
! of the energy step for reciprocal vector whose square modulus
! is grather than "ecfixed"
CHARACTER(LEN=80) :: xc_type
! xc_type = 'BLYP' | 'BP' | 'PBE' | 'PZ' | 'PW' | 'LDA'
! select the exchange and correlation functionals
! 'BLYP' use Becke-Lee-Yang-Parr GCC-XC Functional
! 'BP' use Becke-Perdew GCC-XC Functionals
! 'PBE' use Perdew-Burke-Ernzerhof GCC-XC Functionals
! 'PZ' use Slater X, and Perdew-Zunger C Functionals
! 'PW' use Slater X, and Perdew-Wang C Functionals
! 'LDA' use LDA xc functional: the xc potential is
! calculated through an interpolation table
! presently used only by FPMD-N
!
! ... ELECTRONS Namelist
!
REAL(dbl) :: emass
! effective electron mass in the CP Lagrangian,
! in atomic units ( 1 a.u. of mass = 1/1822.9 a.m.u. = 9.10939 * 10^-31 kg )
REAL(dbl) :: emass_cutoff
! mass cut-off (in Rydberg) for the Fourier acceleration
! effective mass is rescaled for "G" vector components with kinetic
! energy above "emass_cutoff"
CHARACTER(LEN=80) :: orthogonalization
! orthogonalization = 'Gram-Schmidt' | 'ortho'*
! selects the orthonormalization method for electronic wave functions
! 'Gram-Schmidt' use Gram-Schmidt algorithm
! 'ortho' use iterative algorithm
INTEGER :: electron_maxstep
! max number of electronic steps per
REAL(dbl) :: ortho_eps
! meaningful only if orthogonalization = 'ortho'
! tolerance for iterative orthonormalization
INTEGER :: ortho_max
! meaningful only if orthogonalization = 'ortho'
! maximum number of iterations for orthonormalization
CHARACTER(LEN=80) :: electron_dynamics
! electron_dynamics = 'sd'* | 'cg' | 'damp' | 'verlet' | 'none' | 'diis'
! set how electrons shold 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.
REAL(dbl) :: electron_damping
! meaningful only if " electron_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 steepest descent simulations
CHARACTER(LEN=80) :: electron_velocities
! electron_velocities = 'zero' | 'default'*
! 'zero' restart setting electronic velocities to zero
! 'default' restart using electronic velocities of the previous run
CHARACTER(LEN=80) :: electron_temperature
! electron_temperature = 'nose' | 'not_controlled'* | 'rescaling'
! 'nose' control electronic temperature using Nose thermostat
! see parameter "fnosee" and "ekincw"
! 'rescaling' control electronic temperature via velocities rescaling
! 'not_controlled' electronic temperature is not controlled
REAL(dbl) :: ekincw
! meaningful only with "electron_temperature /= 'not_controlled' "
! value of the average kinetic energy (in atomic units) forced
! by the temperature control
REAL(dbl) :: fnosee
! meaningful only with "electron_temperature = 'nose' "
! oscillation frequency of the nose thermostat (in terahertz)
CHARACTER(LEN=80) :: startingwfc
! 'random' : randomize electronic wave functions ( see "ampre" )
! 'atomic' : from superposition of atomic state
REAL(dbl) :: ampre
! meaningful only if startingwfc='random': amplitude of the
! randomization ( allowed values: 0.0 - 1.0 )
REAL(dbl) :: grease
! a number <= 1, very close to 1: the damping in electronic
! damped dynamics is multiplied at each time step by "grease"
! (avoids overdamping close to convergence: Obsolete ?)
! grease = 1 : normal damped dynamics
REAL(dbl) :: twall
! for electronic damped dynamics: Obsolete ?
real(kind=8) :: empty_states_delt, empty_states_emass, empty_states_ethr
! For empty states calculation (FPMD)
integer :: diis_size, diis_nreset, diis_maxstep
logical :: diis_rot, diis_chguess
real(kind=8) :: diis_hcut, diis_wthr, diis_delt
real(kind=8) :: diis_fthr, diis_temp, diis_achmix, diis_g0chmix
integer :: diis_nchmix, diis_nrot(3)
real(kind=8) :: diis_g1chmix, diis_rothr(3), diis_ethr
! For DIIS minimization (FPMD)
!
! ... IONS Namelist
!
CHARACTER(LEN=80) :: ion_dynamics
! ion_dynamics = 'sd'* | 'cg' | 'damp' | 'verlet' | 'none'
! set how ions shold 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
REAL(dbl) :: ion_radius(nspx)
! 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
integer :: ion_maxstep
! FPMD
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(nspx)
! .TRUE. randomize ionic positions ( see "amprp" )
! .FALSE. do nothing
REAL(dbl) :: amprp(nspx)
! meaningful only if "tranp = .TRUE.", amplitude of the
! randomization ( allowed values: 0.0 - 1.0 )
REAL(dbl) :: greasp
! same as "grease", for ionic damped dynamics
INTEGER :: ion_nstepe
! number of electronic steps between for each ionic step
!
! ... CELL Namelist
! (optional unless calculation = 'vc-cp' or 'vc-relax' )
!
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
! ion_dynamics = 'sd' | 'pr' | 'damp' | 'none'
! set how cell shold be moved
! 'none' cell is kept fixed
! 'sd' steepest descent algorithm is used to minimize the cell
! 'damp-pr' damped dynamics is used to minimize the cell
! 'pr' standard Verlet algorithm is used to propagate the cell
CHARACTER(LEN=80) :: cell_velocities
! cell_velocities = 'zero' | 'default'*
! 'zero' restart setting cell velocitiy 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.
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
REAL(dbl) :: temph
! meaningful only with "cell_temperature /= 'not_controlled' "
! value of the cell temperature (in ???) forced
! by the temperature control
REAL(dbl) :: fnoseh
! meaningful only with "cell_temperature = 'nose' "
! oscillation frequency of the nose thermostat (in terahertz)
REAL(dbl) :: greash
! same as "grease", for cell damped dynamics
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
! ------ CARDS PARAMETERS ---------
! { } = optional
!
! CARD: ATOMIC_SPECIES
! set the atomic species been read and their pseudopotential file
! Syntax:
! 'ATOMIC_SPECIES'
! LABEL(1) MASS(1) PSFILE(1)
! ... .... ...
! LABEL(ntyp) MASS(ntyp) PSFILE(ntyp)
! Where:
! LABEL(i) ( CHARACTER(LEN=2) ) label of the atomic specie
! MASS (i) mass of the i-th atomic species, in atomic units:
! 1 a.m.u. = 1822.9 a.u. = 1.6605 * 10^-27 kg
! PSFILE(i) ( CHARACTER(LEN=80) ) file name of the pseudopotential
!
! -----------------------------------------------------------------
! 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 BHS format
! !!! List vanderbilt species first, norm-conserving one then !!!
! -----------------------------------------------------------------
!
! CARD: ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
! set the atomic positions in the cell
! crystal atomic position are given in scaled units
! (see also cards CELL_PARAMETERS)
! bohr atomic position are given in Bohr
! angstrom atomic position are given in Angstrom
! alat atomic position are given in units of alat
! Syntax:
! 'ATOMIC_POSITIONS'
! LABEL(1) TAU(1,1,1) TAU(2,1,1) TAU(3,1,1) [ IMBL(1) IMBL(2) IMBL(3) ]
! LABEL(2) TAU(1,2,1) TAU(2,2,1) TAU(3,2,1)
! ... ... ... ... ...
! LABEL(NSX) TAU(1,NAT(NSX),NSX) TAU(2,NAT(NSX),NSX) TAU(3,NAT(NSX),NSX)
! Where:
! TAU(i,j,k) (REAL(DBL)) coordinates
! LABEL ( CHARACTER(LEN=2) ) label of the atomic specie
! ITYP (INTEGER) atomic type
! IMBL (INTEGER) optional flags: if IMBL(i) = 1, the atom is allowed
! to move in direction i, if it is 0 it is not
! (specify only 0 or 1 !)
!
! CARD: KPOINTS
! use the specified set of k points
! Syntax:
! 'KPOINTS'
! NK
! KPOINTS(1,1) ... KPOINTS(3,1) KWEIGHT(1)
! ... ... ... ...
! KPOINTS(1,NK) ... KPOINTS(3,NK) KWEIGHT(NK)
! Where:
! NK (INTEGER) number of k points
! KPOINTS(i,j) (REAL(DBL)) coordinates of k points
! KWEIGHT(i) (REAL(DBL)) weights of k points
!
! CARD: OCCUPATIONS
! use the specified occupation numbers of electronic states
! Syntax:
! 'OCCUPATIONS'
! F(1) .... F(nbnd) only this input array if nspin = 1
! F(nbnd+1) .... F(2*nbnd) also this input array if nspin = 2
! Where:
! F(:) (real) occupation numbers
!
! CARD: 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)
! Where:
! HT(i,j) (REAL(dbl)) cell dimensions
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