mirror of https://gitlab.com/QEF/q-e.git
848 lines
35 KiB
Plaintext
848 lines
35 KiB
Plaintext
Input data format: { } = optional, [ ] = it depends
|
|
|
|
All quantities MUST be set (when not otherwise specified) in
|
|
RYDBERG ATOMIC UNITS
|
|
|
|
===============================================================================
|
|
&CONTROL
|
|
...
|
|
/
|
|
&SYSTEM
|
|
...
|
|
/
|
|
&ELECTRONS
|
|
...
|
|
/
|
|
[ &IONS
|
|
...
|
|
/ ]
|
|
[ &CELL
|
|
...
|
|
/ ]
|
|
[ &PHONON
|
|
...
|
|
/ ]
|
|
ATOMIC_SPECIES
|
|
X Mass_X PseudoPot_X
|
|
Y Mass_Y PseudoPot_Y
|
|
Z Mass_Z PseudoPot_Z
|
|
ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
|
|
if ( calculation = 'neb' )
|
|
first_image
|
|
X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
|
|
Y 0.5 0.0 0.0
|
|
Z O.0 0.2 0.2
|
|
{ intermediate_image 1
|
|
X 0.0 0.0 0.0
|
|
Y 0.9 0.0 0.0
|
|
Z O.0 0.2 0.2
|
|
intermediate_image ...
|
|
X 0.0 0.0 0.0
|
|
Y 0.9 0.0 0.0
|
|
Z O.0 0.2 0.2 }
|
|
last_image
|
|
X 0.0 0.0 0.0
|
|
Y 0.7 0.0 0.0
|
|
Z O.0 0.5 0.2
|
|
else
|
|
X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
|
|
Y 0.5 0.0 0.0
|
|
Z O.0 0.2 0.2
|
|
K_POINTS { tpiba | automatic | crystal | gamma }
|
|
if (gamma)
|
|
nothing to read
|
|
if (automatic)
|
|
nk1, nk2, nk3, k1, k2, k3
|
|
if (not automatic)
|
|
nks
|
|
xk_x, xk_y, xk_z, wk
|
|
[ CELL_PARAMETERS { cubic | hexagonal }
|
|
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) ]
|
|
[ OCCUPATIONS
|
|
f_inp(1,1) f_inp(2,1) f_inp(3,1) ... f_inp(10,1)
|
|
f_inp(11,1) f_inp(12,1) ... f_inp(nbnd,1)
|
|
[ f_inp(1,2) f_inp(2,2) f_inp(3,2) ... f_inp(10,2)
|
|
f_inp(11,2) f_inp(12,2) ... f_inp(nbnd,2) ] ]
|
|
[ CLIMBING_IMAGES
|
|
list of images, separated by a comma ]
|
|
[ CONSTRAINTS
|
|
nconstr constr_tol
|
|
constr_type(.) constr(1,.) constr(2,.) ]
|
|
===============================================================================
|
|
NAMELIST &CONTROL
|
|
|
|
calculation CHARACTER
|
|
a string describing the task to be performed:
|
|
'scf', 'nscf', 'phonon', 'relax', 'md', 'vc-relax',
|
|
'vc-md', 'neb', 'smd'
|
|
(vc = variable-cell). Default: 'scf'
|
|
|
|
title CHARACTER
|
|
reprinted on output. Default: ' '
|
|
|
|
verbosity CHARACTER
|
|
'high' | 'default' | 'low' | 'minimal'
|
|
|
|
restart_mode CHARACTER
|
|
'from_scratch' : from scratch ( default )
|
|
NEB and SMD only: the starting path is obtained
|
|
with a linear interpolation between the images
|
|
specified in the ATOMIC_POSITIONS card.
|
|
Note that in the linear interpolation
|
|
periodic boundary conditions ARE NON USED.
|
|
'restart' : from previous interrupted run
|
|
|
|
nstep INTEGER
|
|
number of ionic + electronic steps
|
|
default: 1 if calculation = 'scf', 'nscf'
|
|
0 if calculation = 'neb', 'smd'
|
|
50 for the other cases
|
|
|
|
iprint INTEGER
|
|
band energies are written every iprint iterations
|
|
default: write only at convergence
|
|
|
|
tstress LOGICAL
|
|
calculate stress. Set to .TRUE. if calculation='vc-md'
|
|
|
|
tprnfor LOGICAL
|
|
print forces. Set to .TRUE. if calculation='relax','md','vc-md'
|
|
|
|
dt REAL
|
|
time step for molecular dynamics, in Rydberg atomic units
|
|
(1 a.u.=4.8378 * 10^-17 s : beware, CP and FPMD codes use
|
|
Hartree atomic units, half that much!!!)
|
|
|
|
outdir CHARACTER ( default = current directory ('./') )
|
|
input, temporary, output files are found in this directory
|
|
|
|
prefix CHARACTER ( default = 'pwscf' )
|
|
prepended to input/output filenames:
|
|
prefix.wfc, prefix.rho, etc.
|
|
|
|
max_seconds INTEGER
|
|
jobs stops after max_seconds CPU time
|
|
|
|
etot_conv_thr REAL ( default = 1.0D-4 )
|
|
convergence threshold on total energy (a.u)
|
|
for ionic minimization.
|
|
See also forc_conv_thr - both criteria must be satisfied
|
|
|
|
forc_conv_thr REAL ( default = 1.0D-3 )
|
|
convergence threshold on forces (a.u)
|
|
for ionic minimization.
|
|
See also etot_conv_thr - both criteria must be satisfied
|
|
|
|
disk_io CHARACTER
|
|
'high', 'default', 'low', 'minimal'
|
|
|
|
pseudo_dir CHARACTER ( default = '$HOME/pw/pseudo/' )
|
|
directory containing pseudopotential files
|
|
|
|
tefield LOGICAL ( default = .FALSE. )
|
|
If .TRUE. a sawlike potential is added to the
|
|
bare ionic potential.
|
|
|
|
lberry LOGICAL (default = .FALSE.)
|
|
If .TRUE. perform a Berry phase calculation
|
|
See the header of PW/bp_c_phase.f90 for documentation
|
|
|
|
gdir INTEGER
|
|
For Berry phase calculation: direction of the k-point
|
|
strings in reciprocal space. Allowed values: 1, 2, 3
|
|
1=first, 2=second, 3=third reciprocal lattice vector
|
|
|
|
nppstr INTEGER
|
|
For Berry phase calculation: number of k-points to be
|
|
calculated along each symmetry-reduced string
|
|
|
|
===============================================================================
|
|
NAMELIST &SYSTEM
|
|
|
|
ibrav INTEGER
|
|
bravais-lattice index (must be specified)
|
|
see at the end of this file
|
|
|
|
celldm(i) REAL, DIMENSION(6)
|
|
crystallographic constants - see at the end of this file
|
|
alat = celldm(1) is the lattice parameter "a" (in BOHR)
|
|
only needed celldm (depending on ibrav) must be specified
|
|
|
|
a, b, c, cosab, cosac, cosbc:
|
|
REAL
|
|
traditional crystallographic constants (a,b,c in ANGSTROM)
|
|
specify either these or celldm but not both
|
|
|
|
nat INTEGER
|
|
number of atoms in the unit cell - must be specified
|
|
|
|
ntyp INTEGER
|
|
number of types of atoms in the unit cell - must be specified
|
|
|
|
nbnd INTEGER
|
|
number of electronic states (bands) to be calculated.
|
|
Default: for an insulator, nbnd = (number of valence bands)
|
|
(nbnd=nelec/2, see below for nelec)
|
|
for a metal, 20% more (minimum 4 more)
|
|
Note that in spin-polarized calculations the number of
|
|
k-point, not the number of bands per k-point, is doubled
|
|
|
|
nelec REAL
|
|
number of electron in the unit cell
|
|
(may be noninteger if you wish)
|
|
Default: the same as ionic charge (neutral cell)
|
|
A compensating jellium background is inserted
|
|
to remove divergencies if the cell is not neutral
|
|
|
|
ecutwfc REAL
|
|
kinetic energy cutoff (Ry) for wavefunctions
|
|
(must be specified)
|
|
|
|
ecutrho REAL ( default = 4 * ecutwfc )
|
|
kinetic energy cutoff (Ry) for charge density and potential
|
|
May be larger ( for ultrasoft PP ) or somewhat smaller
|
|
( but not much smaller ) than the default value
|
|
|
|
nr1,nr2,nr3 INTEGER
|
|
three-dimensional FFT mesh (hard grid) for charge
|
|
density (and scf potential). If not specified
|
|
the grid is calculated based on the cutoff for
|
|
charge density (see also "ecutrho")
|
|
|
|
nr1s,nr2s,nr3s INTEGER
|
|
three-dimensional mesh for wavefunction FFT and for the smooth
|
|
part of charge density ( smooth grid ).
|
|
Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )
|
|
|
|
nosym LOGICAL ( default = .FALSE. )
|
|
if (.TRUE.) symmetry is not used. Note that a k-point grid
|
|
provided in input is used "as is"; an automatically generated
|
|
k-point grid will contain only points in the irreducible BZ
|
|
of the lattice. Use with care in low-symmetry large cells
|
|
if you cannot afford a k-point grid with the correct symmetry.
|
|
|
|
starting_magnetization(i)
|
|
REAL
|
|
starting spin polarization (values between -1 and 1)
|
|
on atomic type 'i' in a lsda calculation. Breaks the
|
|
symmetry and provides a starting point for self-consistency.
|
|
The default value is zero, BUT a value MUST be specified for
|
|
AT LEAST one atomic type in spin polarized calculations.
|
|
If zero starting magnetization is specified, zero final
|
|
magnetization will be obtained.
|
|
|
|
occupations CHARACTER
|
|
'smearing': gaussian smearing for metals
|
|
requires a value for degauss
|
|
'tetrahedra' : for metals and DOS calculation
|
|
(see PRB49, 16223 (1994))
|
|
Requires uniform grid of k-points,
|
|
automatically generated (see below)
|
|
'fixed' : for insulators with a gap
|
|
'from_input' : The occupation are read from input file.
|
|
Presently works only with one k-point
|
|
(LSDA allowed).
|
|
|
|
degauss REAL ( default = 0.D0 Ry )
|
|
value of the gaussian spreading for brillouin-zone
|
|
integration in metals.
|
|
|
|
smearing CHARACTER
|
|
'gaussian', 'gauss':
|
|
ordinary Gaussian spreading (Default)
|
|
'methfessel-paxton', 'm-p', 'mp':
|
|
Methfessel-Paxton first-order spreading
|
|
(see PRB 40, 3616 (1989)).
|
|
'marzari-vanderbilt', 'cold', 'm-v', 'mv':
|
|
Marzari-Vanderbilt cold smearing
|
|
(see PRL 82, 3296 (1999))
|
|
'fermi-dirac', 'f-d', 'fd':
|
|
smearing with Fermi-Dirac function
|
|
|
|
nelup, neldw REAL
|
|
number of spin-up and spin-down electrons, respectively
|
|
The sum must yield nelec !!! NOT YET USED !!!
|
|
|
|
nspin INTEGER
|
|
nspin = 1 : non-polarized calculation (default)
|
|
nspin = 2 : spin-polarized calculation
|
|
|
|
ecfixed REAL 40.0
|
|
qcutz REAL 0.0
|
|
q2sigma REAL 0.1
|
|
parameters for modified functional to be used in
|
|
variable-cell molecular dynamics (or in stress calculation)
|
|
|
|
xc_type CHARACTER
|
|
Exchange-correlation functional
|
|
Presently unused: XC functional is read from PP files
|
|
|
|
lda_plus_u LOGICAL ( default = .FALSE.)
|
|
Hubbard_U(I) REAL ( default = 0.D0 for all species)
|
|
Hubbard_alpha(I) REAL ( default = 0.D0 for all species)
|
|
parameters for LDA+U calculations
|
|
If lda_plus_u = .TRUE. you must specify, for species I,
|
|
the parameters U and (optionally) alpha of the Hubbard
|
|
model (both in eV). See:
|
|
Anisimov, Zaanen, and Andersen, PRB 44, 943 (1991);
|
|
Anisimov et al., PRB 48, 16929 (1993);
|
|
Liechtenstein, Anisimov, and Zaanen, PRB 52, R5467 (1994);
|
|
Cococcioni and de Gironcoli (to be published)
|
|
|
|
starting_ns_eigenvalue(m,ispin,I) REAL (default = -1.d0 that means NOT SET)
|
|
In the first iteration of an LDA+U run it overwrites
|
|
the m-th eigenvalue of the ns occupation matrix for the
|
|
ispin component of atomic species I. Leave unchanged
|
|
eigenvalues that are not set. This is useful to suggest
|
|
the desired orbital occupations when the default choice
|
|
takes another path.
|
|
|
|
U_projection_type CHARACTER (default='atomic')
|
|
Only active when lda_plus_U is .true., specifies the type
|
|
of projector on localized orbital to be used in the LDA+U
|
|
scheme.
|
|
Currently available choices:
|
|
'atomic': use atomic wfc's (as they are) to build the projector
|
|
'ortho-atomic': use Lowdin orthogonalized atomic wfc's
|
|
'file': use the information from file "prefix".atwfc that must
|
|
have been generated previously, for instance by pmw.x
|
|
(see PP/poormanwannier.f90 for details)
|
|
NB: forces and stress currently implemented only for the
|
|
'atomic' choice.
|
|
|
|
edir INTEGER
|
|
1, 2 or 3. Used only if tefield is .TRUE.. The direction of the
|
|
electric field is parallel to the bg(:,edir) reciprocal
|
|
lattice vector ( So the potential is constant in planes
|
|
defined by the mesh points )
|
|
|
|
emaxpos REAL ( default = 0.5D0 )
|
|
Position of the maximum of the sawlike potential within the
|
|
unit cell ( 0 < emaxpos < 1 )
|
|
|
|
eopreg REAL( default = 0.1D0 )
|
|
Part of the unit cell where the sawlike potential decreases.
|
|
( 0 < eopreg < 1 )
|
|
|
|
eamp REAL ( default = 0.001 a.u. )
|
|
Amplitude of the electric field (in a.u.)
|
|
( 1 a.u. = 51.44 10^10 V/m )
|
|
|
|
|
|
===============================================================================
|
|
NAMELIST &ELECTRONS
|
|
|
|
electron_maxstep
|
|
INTEGER ( default = 50 )
|
|
maximum number of iterations in a scf step
|
|
|
|
conv_thr REAL ( default = 1.D-6 )
|
|
Convergence threshold for selfconsistency:
|
|
estimated energy error < conv_thr
|
|
|
|
mixing_mode CHARACTER
|
|
'plain' : charge density Broyden mixing ( default )
|
|
'TF' : as above, with simple Thomas-Fermi screening
|
|
(for highly homogeneous systems)
|
|
'local-TF': as above, with local-density-dependent TF screening
|
|
(for highly inhomogeneous systems)
|
|
'potential': (obsolete) potential mixing
|
|
|
|
mixing_beta REAL ( default = 0.7D0 )
|
|
mixing factor for self-consistency
|
|
|
|
mixing_ndim INTEGER ( default = 8)
|
|
number of iterations used in mixing scheme
|
|
|
|
mixing_fixed_ns
|
|
INTEGER ( default = 0 )
|
|
For LDA+U : number of iterations with fixed ns ( ns is the
|
|
atomic density appearing in the Hubbard term )
|
|
|
|
diagonalization
|
|
CHARACTER
|
|
'david': Davidson iterative diagonalization with overlap matrix
|
|
(default)
|
|
'diis' : DIIS-like diagonalization
|
|
'cg' : conjugate-gradient-like band-by-band diagonalization
|
|
|
|
diago_thr_init
|
|
REAL ( default = 1.D-2 )
|
|
Convergence threshold for the firts iterative diagonalization.
|
|
The threshold (ethr) is automatically updated along the
|
|
self consistency loop.
|
|
|
|
diago_cg_maxiter
|
|
INTEGER
|
|
For conjugate gradient diagonalization:
|
|
max number of iterations
|
|
|
|
diago_david_ndim
|
|
INTEGER ( default = 4 )
|
|
For Davidson diagonalization: dimension of workspace
|
|
(number of wavefunction packets, at least 2 needed).
|
|
A larger value may yield a faster algorithm but uses
|
|
more memory
|
|
|
|
diago_diis_ndim
|
|
INTEGER ( default = 3 )
|
|
For DIIS: dimension of the reduced space.
|
|
|
|
startingpot CHARACTER
|
|
'atomic': starting potential from atomic charge superposition
|
|
( default for scf, *relax, *md, neb, smd )
|
|
'file' : start from existing "prefix".pot file
|
|
( default and only possibility for nscf and phonon )
|
|
|
|
startingwfc CHARACTER
|
|
'atomic': start from superposition of atomic orbitals ( default )
|
|
If not enough atomic orbitals are available,
|
|
fill with random numbers the remaining wfcs
|
|
'random': start from random wfcs
|
|
'file': start from a wavefunction file
|
|
|
|
|
|
===============================================================================
|
|
NAMELIST &IONS ( only if calculation = 'relax', 'md',
|
|
'vc-relax', 'vc-md', 'neb' )
|
|
|
|
ion_dynamics CHARACTER
|
|
specify the type of ionic dynamics.
|
|
For different type of calculation different possibilities are
|
|
allowed and different default values apply:
|
|
|
|
CASE ( calculation = 'relax' )
|
|
'bfgs' : (default) a new BFGS quasi-newton algorithm, based
|
|
on the trust radius procedure, is used
|
|
for structural relaxation (experimental)
|
|
'old-bfgs' : use the old BFGS quasi-newton method for
|
|
structural relaxation
|
|
'damp' : use damped (quick-min velocity Verlet)
|
|
dynamics for structural relaxation
|
|
'constrained-damp' : use damped (quick-min velocity Verlet)
|
|
dynamics for structural relaxation with
|
|
the constraint specified in the
|
|
CONSTRAINTS CARD
|
|
CASE ( calculation = 'md' )
|
|
'verlet' : (default) use velocity Verlet algorithm to
|
|
integrate Newton's equation
|
|
'constrained-verlet' : use velocity Verlet algorithm to do
|
|
molecular dynamics with the constraint
|
|
specified in the CONSTRAINTS CARD
|
|
CASE ( calculation = 'vc-relax' )
|
|
'damp' : (default) use damped (Beeman) dynamics for
|
|
structural relaxation
|
|
CASE ( calculation = 'vc-md' )
|
|
'beeman' : (default) use Beeman algorithm to integrate
|
|
Newton's equation
|
|
|
|
ion_temperature
|
|
CHARACTER
|
|
'nose' : Nose' thermostat, not implemented
|
|
'rescaling' : velocity rescaling (sort of implemented)
|
|
'not_controlled': default
|
|
|
|
tempw REAL
|
|
starting temperature (Kelvin) in MD runs
|
|
|
|
ttol REAL ( default = 1.D-3 )
|
|
tolerance for velocity rescaling. Velocities are
|
|
not rescaled if the ratio of the run-averaged and
|
|
target temperature differs from unit less than ttol
|
|
|
|
upscale REAL ( default = 10.D0 )
|
|
max reduction factor for conv_thr during structural optimization
|
|
conv_thr is automatically reduced when the relaxation
|
|
approaches convergence so that forces are still accurate,
|
|
but conv_thr will not be reduced to less that
|
|
conv_thr / upscale
|
|
|
|
potential_extrapolation
|
|
CHARACTER
|
|
used to extrapolate the potential and the wave-functions
|
|
from preceding ionic step(s)
|
|
|
|
'none': no extrapolation
|
|
'atomic': extrapolate the potential as if it was a sum of
|
|
atomic-like orbitals (default for calculation='relax')
|
|
'wfc': extrapolate the potential as above
|
|
extrapolate wave-functions with first-order formula
|
|
(default for calcualtion='md' and calcualtion='neb')
|
|
'wfc2': as above, with second order formula
|
|
|
|
lbfgs_ndim INTEGER ( default = 1 )
|
|
number of old forces and displacements vectors used in the
|
|
linear scaling BFGS algorithm. When lbfgs_ndim = 1 the complete
|
|
inverse Hessian is stored (suggested for small/medium-size
|
|
systems).
|
|
On large systems (some hundreds of atoms) a good performance can
|
|
be achieved with only 4 or 6 old vectors
|
|
(bfgs only)
|
|
|
|
trust_radius_max
|
|
REAL ( default = 0.5D0 BOHR )
|
|
maximum ionic displacement in the structural relaxation
|
|
(bfgs only)
|
|
|
|
trust_radius_min
|
|
REAL ( default = 1.D-5 BOHR )
|
|
minimum ionic displacement in the structural relaxation
|
|
BFGS is reset when trust_radius < trust_radius_min
|
|
(bfgs only)
|
|
|
|
trust_radius_ini
|
|
REAL ( default = 0.5D0 BOHR )
|
|
initial ionic displacement in the structural relaxation
|
|
(bfgs only)
|
|
|
|
trust_radius_end
|
|
REAL ( default = 1.D-7 BOHR )
|
|
BFGS is stopped when trust_radius < trust_radius_end
|
|
trust_radius_end is not intended to be used as a criterium
|
|
for convergence (bfgs only)
|
|
|
|
w_1, w_2
|
|
REAL ( w_1 = 1.D-5, w_2 = 0.2D0 )
|
|
parameters used in line search based on the Wolfe conditions
|
|
(bfgs only)
|
|
|
|
num_of_images INTEGER ( default = 0 )
|
|
number of points used to discrtize the path
|
|
|
|
CI_scheme CHARACTER. ( default = "no-CI" )
|
|
specify the type of Climbing Image scheme
|
|
"no-CI" : climbing image is not used
|
|
"highest-TS" : 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 optimized
|
|
"on the fly"
|
|
(these images do not feel the effect of the springs)
|
|
|
|
minimization_scheme
|
|
CHARACTER ( default = "quick-min" )
|
|
specify the type of optimization scheme
|
|
"sd" : steepest descent
|
|
"quick-min" : a minimization algorithm based on
|
|
molecular dynamics (suggested)
|
|
"damped-dyn" : damped molecular dynamics. See also the
|
|
keyword damp
|
|
"mol-dyn" : constant temperature molecular dynamics. See
|
|
also the keyword temp_req.
|
|
Note that, in order to perform such molecular
|
|
dynamics, spring forces are NOT projected
|
|
along the path.
|
|
|
|
damp REAL ( default = 1.D0 )
|
|
Damping coefficent. Ignored when "minimization_scheme"
|
|
is different from "damped-dyn"
|
|
|
|
temp_req REAL ( default = 0.D0 Kelvin )
|
|
temperature associated to the elastic band. Each image has its
|
|
own thermostat. The temperature in the output is the average
|
|
temperature of the elastic band computed before the
|
|
thermalization
|
|
ignored when "minimization_scheme" is different from "mol-dyn"
|
|
|
|
ds REAL ( default = 1.5D0 )
|
|
optimization step length ( Hartree atomic units )
|
|
|
|
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.
|
|
|
|
reset_vel LOGICAL ( default = .FALSE. )
|
|
used to reset quick-min velocities at restart time
|
|
(sort of clean-up of the history)
|
|
|
|
write_save LOGICAL ( default = .FALSE. )
|
|
used to write the prefix.save file for each image needed for
|
|
post-processing
|
|
|
|
===============================================================================
|
|
NAMELIST &CELL ( only if calculation = 'vc-relax', 'vc-md' )
|
|
|
|
cell_dynamics
|
|
CHARACTER
|
|
specify the type of dynamics for the cell.
|
|
For different type of calculation different possibilities
|
|
are allowed and different default values apply:
|
|
|
|
CASE ( calculation = 'vc-relax' )
|
|
'none': default
|
|
'sd': steepest descent ( not implemented )
|
|
'damp-pr': damped (Beeman) dynamics of the Parrinello-Raman
|
|
extended lagrangian
|
|
'damp-w': damped (Beeman) dynamics of the new Wentzcovitch
|
|
extended lagrangian
|
|
CASE ( calculation = 'vc-md' )
|
|
'none': default
|
|
'pr': (Beeman) molecular dynamics of the Parrinello-Raman
|
|
extended lagrangian
|
|
'w': (Beeman) molecular dynamics of the new Wentzcovitch
|
|
extended lagrangian
|
|
|
|
press REAL ( default = 0.D0 )
|
|
target pressure [KBar] in a variable-cell md simulation
|
|
|
|
wmass REAL
|
|
ficticious cell mass for variable-cell md simulations
|
|
|
|
cell_factor REAL ( default = 1.2D0 )
|
|
used in the construction of the pseudopotential tables.
|
|
It should exceed the maximum linear contraction of the
|
|
cell during a simulation.
|
|
|
|
|
|
===============================================================================
|
|
&PHONON ( only in calculation = 'phonon' )
|
|
|
|
modenum INTEGER ( default = 0 )
|
|
for single-mode phonon calculation
|
|
|
|
xqq(3) REAL
|
|
q-point (units 2pi/a) for phonon calculation
|
|
|
|
|
|
===============================================================================
|
|
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
|
|
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 (default)
|
|
bohr : atomic positions are in a.u.
|
|
crystal : atomic positions are in crystal coordinates (see below)
|
|
angstrom: atomic positions are in A
|
|
|
|
if calculation = 'neb' .OR. 'smd'
|
|
|
|
There are many cards like the following
|
|
|
|
identifier
|
|
X x y z {if_pos(1) if_pos(2) if_pos(3)}
|
|
|
|
One for the first image ( identifier="first_image" must be followed by "nat"
|
|
position cards ) and one for the last image ( identifier="last_image" must
|
|
be followed by "nat" position cards )
|
|
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" must be 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 O.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 O.0 0.2 0.2
|
|
intermediate_image ... <= optional
|
|
X 0.0 0.0 0.0
|
|
Y 0.9 0.0 0.0
|
|
Z O.0 0.2 0.2 }
|
|
last_image <= mandatory
|
|
X 0.0 0.0 0.0
|
|
Y 0.7 0.0 0.0
|
|
Z O.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 interpolatig between the specified
|
|
configurations so that all images are equispaced (only the
|
|
coordinates of the first and last images are not changed).
|
|
|
|
otherwise
|
|
|
|
There are "nat" cards like the following
|
|
|
|
X x y z {if_pos(1) if_pos(2) if_pos(3)}
|
|
|
|
where :
|
|
|
|
identifier String: a string that identifies image coordinates.
|
|
X Character: label of the atom as specified in ATOMIC_SPECIES
|
|
x, y, z Real: atomic positions
|
|
if_pos: Integer: component i of the force for this atom is multiplied
|
|
by if_pos(i), which must be 0 or 1. Used to keep selected atoms
|
|
and/or selected components fixed in neb, smd, MD dynamics or
|
|
structural optimization run
|
|
|
|
-------------------------------------------------------------------------------
|
|
K_POINTS { tpiba | automatic | crystal | gamma }
|
|
|
|
gamma : use k = 0 ( do not read anything after this card )
|
|
Note that a set of subroutines optimized for clculations at
|
|
the gamma point are used so that both memory and cpu requirements
|
|
are reduced
|
|
automatic: automatically generated uniform grid of k-points
|
|
next card:
|
|
nk1, nk2, nk3, k1, k2, k3
|
|
generates ( nk1, nk2, nk3 ) mesh with ( k1, k2, k3 ) offset
|
|
nk1, nk2, nk3 as in Monkhorst-Pack grids
|
|
k1, k2, k3 must be 0 ( no offset ) or 1 ( grid displaced
|
|
by half a grid step in the corresponding direction )
|
|
The mesh with offset may not work with tetrahedra.
|
|
crystal : read k-points in crystal coordinates
|
|
tpiba : read k-points in 2pi/a units ( default )
|
|
next card:
|
|
nks
|
|
number of supplied special points
|
|
xk_x, xk_y, xk_z, wk
|
|
special points in the irreducible Brillouin Zone
|
|
of the lattice (with all symmetries) and weights
|
|
If the symmetry is lower than the full symmetry
|
|
of the lattice, additional points with appropriate
|
|
weights are generated
|
|
|
|
-------------------------------------------------------------------------------
|
|
CELL_PARAMETERS { cubic | hexagonal }
|
|
optional card, needed only if ibrav = 0 is specified
|
|
cubic : assume cubic symmetry or a subset (default)
|
|
hexagonal: assume hexagonal symmetry or a subset
|
|
Next cards:
|
|
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'
|
|
Next card:
|
|
|
|
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,.)
|
|
|
|
Where:
|
|
|
|
nconstr (INTEGER) INTEGER, number of constraints
|
|
constr_tol REAL, tolerance for keeping the constraints
|
|
satisfied
|
|
constr_type(.) INTEGER, type of constrain
|
|
constr(1,.) constr(2,.) INTEGER, atoms indices object of the constraint.
|
|
|
|
I.E.: 1 ia1 ia2 "1" is the constrain type
|
|
(fixed distance) "ia1 ia2" are the
|
|
indices of the atoms (as they appear
|
|
in the 'ATOMIC_POSITION' CARD) whose
|
|
distance has to be kept constant
|
|
|
|
-------------------------------------------------------------------------------
|
|
|
|
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)
|
|
----------------------------------------------------------------------
|