# Input File Description ## Program: cp.x / CP / Quantum Espresso (version: 6.7GPU)
> > ### TABLE OF CONTENTS INTRODUCTION &CONTROL calculation | title | verbosity | isave | restart_mode | nstep | iprint | tstress | tprnfor | dt | outdir | saverho | prefix | ndr | ndw | tabps | max_seconds | etot_conv_thr | forc_conv_thr | ekin_conv_thr | disk_io | memory | pseudo_dir | tefield &SYSTEM ibrav | celldm | A | B | C | cosAB | cosAC | cosBC | nat | ntyp | nbnd | tot_charge | tot_magnetization | ecutwfc | ecutrho | nr1 | nr2 | nr3 | nr1s | nr2s | nr3s | nr1b | nr2b | nr3b | occupations | degauss | smearing | nspin | ecfixed | qcutz | q2sigma | input_dft | exx_fraction | lda_plus_u | Hubbard_U | vdw_corr | london_s6 | london_rcut | ts_vdw | ts_vdw_econv_thr | ts_vdw_isolated | assume_isolated &ELECTRONS electron_maxstep | electron_dynamics | conv_thr | niter_cg_restart | efield | epol | emass | emass_cutoff | orthogonalization | ortho_eps | ortho_max | ortho_para | electron_damping | electron_velocities | electron_temperature | ekincw | fnosee | startingwfc | tcg | maxiter | passop | n_inner | ninter_cold_restart | lambda_cold | grease | ampre &IONS ion_dynamics | ion_positions | ion_velocities | ion_damping | ion_radius | iesr | ion_nstepe | remove_rigid_rot | ion_temperature | tempw | fnosep | tolp | nhpcl | nhptyp | nhgrp | fnhscl | ndega | tranp | amprp | greasp &CELL cell_parameters | cell_dynamics | cell_velocities | cell_damping | press | wmass | cell_factor | cell_temperature | temph | fnoseh | greash | cell_dofree &PRESS_AI abivol | abisur | P_ext | pvar | P_in | P_fin | Surf_t | rho_thr | dthr &WANNIER wf_efield | wf_switch | sw_len | efx0 | efy0 | efz0 | efx1 | efy1 | efz1 | wfsd | wfdt | maxwfdt | nit | nsd | wf_q | wf_friction | nsteps | tolw | adapt | calwf | nwf | wffort | writev | exx_neigh | exx_dis_cutoff | exx_poisson_eps | exx_use_cube_domain | exx_ps_rcut_self | exx_ps_rcut_pair | exx_me_rcut_self | exx_me_rcut_pair ATOMIC_SPECIES X | Mass_X | PseudoPot_X ATOMIC_POSITIONS X | x | y | z | if_pos(1) | if_pos(2) | if_pos(3) ATOMIC_VELOCITIES V | vx | vy | vz CELL_PARAMETERS v1 | v2 | v3 REF_CELL_PARAMETERS v1 | v2 | v3 CONSTRAINTS nconstr | constr_tol | constr_type | constr(1) | constr(2) | constr(3) | constr(4) | constr_target OCCUPATIONS f_inp1 | f_inp2 ATOMIC_FORCES X | fx | fy | fz PLOT_WANNIER iwf AUTOPILOT ### INTRODUCTION
> >     Input data format: { } = optional, [ ] = it depends, | = or

> >     All quantities whose dimensions are not explicitly specified are in
> >     HARTREE ATOMIC UNITS. Charge is "number" charge (i.e. not multiplied
> >     by e); potentials are in energy units (i.e. they are multiplied by e)

> >     BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
> >     Comment lines in namelists can be introduced by a "!", exactly as in
> >     fortran code. Comments lines in ``cards'' can be introduced by
> >     either a "!" or a "#" character in the first position of a line.
> >     Do not start any line in ``cards'' with a "/" character.

> >     Structure of the input data:
> >     ===============================================================================

> >     &CONTROL
> >       ...
> >     /

> >     &SYSTEM
> >      ...
> >     /

> >     &ELECTRONS
> >     ...
> >     /

> >     [ &IONS
> >       ...
> >      / ]

> >     [ &CELL
> >       ...
> >      / ]

> >     [ &WANNIER
> >       ...
> >      / ]

> >     ATOMIC_SPECIES
> >      X  Mass_X  PseudoPot_X
> >      Y  Mass_Y  PseudoPot_Y
> >      Z  Mass_Z  PseudoPot_Z

> >     ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
> >       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

> >     [ CELL_PARAMETERS { alat | bohr | angstrom }
> >        v1(1) v1(2) v1(3)
> >        v2(1) v2(2) v2(3)
> >        v3(1) v3(2) v3(3) ]

> >     [ OCCUPATIONS
> >        f_inp1(1)  f_inp1(2)  f_inp1(3) ... f_inp1(10)
> >        f_inp1(11) f_inp1(12) ... f_inp1(nbnd)
> >      [ f_inp2(1)  f_inp2(2)  f_inp2(3) ... f_inp2(10)
> >        f_inp2(11) f_inp2(12) ... f_inp2(nbnd) ] ]

> >     [ CONSTRAINTS
> >        nconstr  { constr_tol }
> >        constr_type(.)   constr(1,.)   constr(2,.) [ constr(3,.)   constr(4,.) ] { constr_target(.) } ]

> >     [ ATOMIC_FORCES
> >        label_1 Fx(1) Fy(1) Fz(1)
> >        .....
> >        label_n Fx(n) Fy(n) Fz(n) ]
## Namelist: &CONTROL
calculation | CHARACTER
Default: | 'cp'
>     a string describing the task to be performed:
>        'cp',
>        'scf',
>        'nscf',
>        'relax',
>        'vc-relax',
>        'vc-cp',
>        'cp-wf',
>        'vc-cp-wf'

>        (vc = variable-cell).
>        (wf = Wannier functions).
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title | CHARACTER
Default: | 'MD Simulation '
>     reprinted on output.
[Back to Top]
verbosity | CHARACTER
Default: | 'low'
>     In order of decreasing verbose output:
>      'debug' | 'high' | 'medium' | 'low','default' | 'minimal'
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isave | INTEGER
Default: | 100
See: | ndr
See: | ndw
>     Number of steps between successive savings of
>     information needed to restart the run.
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restart_mode | CHARACTER
Default: | 'restart'
>     'from_scratch'   : from scratch
>     'restart'        : from previous interrupted run
>     'reset_counters' : continue a previous simulation,
>                        performs  "nstep" new steps, resetting
>                        the counter and averages
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nstep | INTEGER
Default: | 50
>     number of Car-Parrinello steps performed in this run
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iprint | INTEGER
Default: | 10
>     Number of steps between successive writings of relevant physical quantities
>     to files named as "prefix.???" depending on "prefix" parameter.
>     In the standard output relevant quantities are written every 10*iprint steps.
[Back to Top]
tstress | LOGICAL
Default: | .false.
>     Write stress tensor to standard output each "iprint" steps.
>     It is set to .TRUE. automatically if
>     calculation='vc-relax'
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tprnfor | LOGICAL
Default: | .false.
>     print forces. Set to .TRUE. when ions are moving.
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dt | REAL
Default: | 1.D0
>     time step for molecular dynamics, in Hartree atomic units
>     (1 a.u.=2.4189 * 10^-17 s : beware, PW code use
>      Rydberg atomic units, twice that much!!!)
[Back to Top]
outdir | CHARACTER
Default: | value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise
>     input, temporary, trajectories and output files are found
>     in this directory.
[Back to Top]
saverho | LOGICAL
>     This flag controls the saving of charge density in CP codes:
>     If  .TRUE.        save charge density to restart dir,
>     If .FALSE. do not save charge density.
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prefix | CHARACTER
Default: | 'cp'
>     prepended to input/output filenames and restart folders:
>       prefix.pos : atomic positions
>       prefix.vel : atomic velocities
>       prefix.for : atomic forces
>       prefix.cel : cell parameters
>       prefix.str : stress tensors
>       prefix.evp : energies
>       prefix.hrs : Hirshfeld effective volumes (ts-vdw)
>       prefix.eig : eigen values
>       prefix.nos : Nose-Hoover variables
>       prefix.spr : spread of Wannier orbitals
>       prefix.wfc : center of Wannier orbitals
>       prefix.ncg : number of Poisson CG steps (PBE0)
>       prefix_ndw.save/ : write restart folder
>       prefix_ndr.save/ : read restart folder
>     where ndr and ndw are the integers number described below
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ndr | INTEGER
Default: | 50
>     The restart files are written in the folder
>       outdir/prefix_ndr.save/
>     where outdir, prefix and ndr are the input variables described
>     in this document
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ndw | INTEGER
Default: | 50
>     The restart files are read from the folder
>       outdir/prefix_ndr.save/
>     where outdir, prefix and ndr are the input variables described
>     in this document
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tabps | LOGICAL
Default: | .false.
>     .true. to compute the volume and/or the surface of an isolated
>     system for finite pressure/finite surface tension calculations
>     (PRL 94, 145501 (2005); JCP 124, 074103 (2006)).
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max_seconds | REAL
Default: | 1.D+7, or 150 days, i.e. no time limit
>     jobs stops after max_seconds CPU time. Used to prevent
>     a hard kill from the queuing system.
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etot_conv_thr | REAL
Default: | 1.0D-4
>     convergence threshold on total energy (a.u) for ionic
>     minimization: the convergence criterion is satisfied
>     when the total energy changes less than etot_conv_thr
>     between two consecutive scf steps.
>     See also forc_conv_thr - both criteria must be satisfied
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forc_conv_thr | REAL
Default: | 1.0D-3
>     convergence threshold on forces (a.u) for ionic
>     minimization: the convergence criterion is satisfied
>     when all components of all forces are smaller than
>     forc_conv_thr.
>     See also etot_conv_thr - both criteria must be satisfied
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ekin_conv_thr | REAL
Default: | 1.0D-6
>     convergence criterion for electron minimization:
>     convergence is achieved when "ekin < ekin_conv_thr".
>     See also etot_conv_thr - both criteria must be satisfied.
[Back to Top]
disk_io | CHARACTER
Default: | 'default'
>     'high': CP code will write Kohn-Sham wfc files and additional
>             information in data-file.xml in order to restart
>             with a PW calculation or to use postprocessing tools.
>             If disk_io is not set to 'high', the data file
>             written by CP will not be readable by PW or PostProc.
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memory | CHARACTER
Default: | 'default'
>     'small': NO LONGER IMPLEMENTED SINCE v.6.3
>              memory-saving tricks are implemented. Currently:
>              - the G-vectors are sorted only locally, not globally
>              - they are not collected and written to file
>              For large systems, the memory and time gain is sizable
>              but the resulting data files are not portable - use it
>              only if you do not need to re-read the data file
[Back to Top]
pseudo_dir | CHARACTER
Default: | value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise
>     directory containing pseudopotential files
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tefield | LOGICAL
Default: | .FALSE.
>     If .TRUE. a homogeneous finite electric field described
>     through the modern theory of the polarization is applied.
[Back to Top]
## Namelist: &SYSTEM
ibrav | INTEGER
Status: | REQUIRED
>       Bravais-lattice index. If ibrav /= 0, specify EITHER
>       [ celldm(1)-celldm(6) ] OR [ A,B,C,cosAB,cosAC,cosBC ]
>       but NOT both. The lattice parameter "alat" is set to
>       alat = celldm(1) (in a.u.) or alat = A (in Angstrom);
>       see below for the other parameters.
>       For ibrav=0 specify the lattice vectors in CELL_PARAMETER,
>       optionally the lattice parameter alat = celldm(1) (in a.u.)
>       or = A (in Angstrom), or else it is taken from CELL_PARAMETERS

>     ibrav      structure                   celldm(2)-celldm(6)
>                                          or: b,c,cosbc,cosac,cosab
>       0          free
>           crystal axis provided in input: see card CELL_PARAMETERS

>       1          cubic P (sc)
>           v1 = a(1,0,0),  v2 = a(0,1,0),  v3 = a(0,0,1)

>       2          cubic F (fcc)
>           v1 = (a/2)(-1,0,1),  v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)

>       3          cubic I (bcc)
>           v1 = (a/2)(1,1,1),  v2 = (a/2)(-1,1,1),  v3 = (a/2)(-1,-1,1)
>      -3          cubic I (bcc), more symmetric axis:
>           v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1),  v3 = (a/2)(1,1,-1)

>       4          Hexagonal and Trigonal P        celldm(3)=c/a
>           v1 = a(1,0,0),  v2 = a(-1/2,sqrt(3)/2,0),  v3 = a(0,0,c/a)

>       5          Trigonal R, 3fold axis c        celldm(4)=cos(gamma)
>           The crystallographic vectors form a three-fold star around
>           the z-axis, the primitive cell is a simple rhombohedron:
>           v1 = a(tx,-ty,tz),   v2 = a(0,2ty,tz),   v3 = a(-tx,-ty,tz)
>           where c=cos(gamma) is the cosine of the angle gamma between
>           any pair of crystallographic vectors, tx, ty, tz are:
>             tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3)
>      -5          Trigonal R, 3fold axis <111>    celldm(4)=cos(gamma)
>           The crystallographic vectors form a three-fold star around
>           <111>. Defining a' = a/sqrt(3) :
>           v1 = a' (u,v,v),   v2 = a' (v,u,v),   v3 = a' (v,v,u)
>           where u and v are defined as
>             u = tz - 2*sqrt(2)*ty,  v = tz + sqrt(2)*ty
>           and tx, ty, tz as for case ibrav=5
>           Note: if you prefer x,y,z as axis in the cubic limit,
>                 set  u = tz + 2*sqrt(2)*ty,  v = tz - sqrt(2)*ty
>                 See also the note in Modules/latgen.f90

>       6          Tetragonal P (st)               celldm(3)=c/a
>           v1 = a(1,0,0),  v2 = a(0,1,0),  v3 = a(0,0,c/a)

>       7          Tetragonal I (bct)              celldm(3)=c/a
>           v1=(a/2)(1,-1,c/a),  v2=(a/2)(1,1,c/a),  v3=(a/2)(-1,-1,c/a)

>       8          Orthorhombic P                  celldm(2)=b/a
>                                                  celldm(3)=c/a
>           v1 = (a,0,0),  v2 = (0,b,0), v3 = (0,0,c)

>       9          Orthorhombic base-centered(bco) celldm(2)=b/a
>                                                  celldm(3)=c/a
>           v1 = (a/2, b/2,0),  v2 = (-a/2,b/2,0),  v3 = (0,0,c)
>      -9          as 9, alternate description
>           v1 = (a/2,-b/2,0),  v2 = (a/2, b/2,0),  v3 = (0,0,c)

>      10          Orthorhombic face-centered      celldm(2)=b/a
>                                                  celldm(3)=c/a
>           v1 = (a/2,0,c/2),  v2 = (a/2,b/2,0),  v3 = (0,b/2,c/2)

>      11          Orthorhombic body-centered      celldm(2)=b/a
>                                                  celldm(3)=c/a
>           v1=(a/2,b/2,c/2),  v2=(-a/2,b/2,c/2),  v3=(-a/2,-b/2,c/2)

>      12          Monoclinic P, unique axis c     celldm(2)=b/a
>                                                  celldm(3)=c/a,
>                                                  celldm(4)=cos(ab)
>           v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0),  v3 = (0,0,c)
>           where gamma is the angle between axis a and b.
>     -12          Monoclinic P, unique axis b     celldm(2)=b/a
>                                                  celldm(3)=c/a,
>                                                  celldm(5)=cos(ac)
>           v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta))
>           where beta is the angle between axis a and c

>      13          Monoclinic base-centered        celldm(2)=b/a
>                                                  celldm(3)=c/a,
>                                                  celldm(4)=cos(gamma)
>           v1 = (  a/2,         0,                -c/2),
>           v2 = (b*cos(gamma), b*sin(gamma),       0  ),
>           v3 = (  a/2,         0,                 c/2),
>           where gamma=angle between axis a and b projected on xy plane

>     -13          Monoclinic base-centered        celldm(2)=b/a
>                  (unique axis b)                 celldm(3)=c/a,
>                                                  celldm(5)=cos(beta)
>           v1 = (  a/2,       b/2,             0),
>           v2 = ( -a/2,       b/2,             0),
>           v3 = (c*cos(beta),   0,   c*sin(beta)),
>           where beta=angle between axis a and c projected on xz plane
>      IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a
>      different definition: v1(old) = v2(now), v2(old) = -v1(now)

>      14          Triclinic                       celldm(2)= b/a,
>                                                  celldm(3)= c/a,
>                                                  celldm(4)= cos(bc),
>                                                  celldm(5)= cos(ac),
>                                                  celldm(6)= cos(ab)
>           v1 = (a, 0, 0),
>           v2 = (b*cos(gamma), b*sin(gamma), 0)
>           v3 = (c*cos(beta),  c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma),
>                c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma)
>                          - cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) )
>       where alpha is the angle between axis b and c
>              beta is the angle between axis a and c
>             gamma is the angle between axis a and b
[Back to Top]
Either:
celldm(i), i=1,6 | REAL
See: | ibrav
>     Crystallographic constants - see the "ibrav" variable.
>     Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both.
>     Only needed values (depending on "ibrav") must be specified
>     alat = celldm(1) is the lattice parameter "a" (in BOHR)
>     If ibrav=0, only celldm(1) is used if present;
>     cell vectors are read from card CELL_PARAMETERS
[Back to Top] Or:
A, B, C, cosAB, cosAC, cosBC | REAL
>     Traditional crystallographic constants: a,b,c in ANGSTROM
>       cosAB = cosine of the angle between axis a and b (gamma)
>       cosAC = cosine of the angle between axis a and c (beta)
>       cosBC = cosine of the angle between axis b and c (alpha)
>     The axis are chosen according to the value of "ibrav".
>     Specify either these OR "celldm" but NOT both.
>     Only needed values (depending on "ibrav") must be specified
>     The lattice parameter alat = A (in ANGSTROM )
>     If ibrav = 0, only A is used if present;
>     cell vectors are read from card CELL_PARAMETERS
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nat | INTEGER
Status: | REQUIRED
>     number of atoms in the unit cell
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ntyp | INTEGER
Status: | REQUIRED
>     number of types of atoms in the unit cell
[Back to Top]
nbnd | INTEGER
Default: | for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)
>     number of electronic states (bands) to be calculated.
>     Note that in spin-polarized calculations the number of
>     k-point, not the number of bands per k-point, is doubled
[Back to Top]
tot_charge | REAL
Default: | 0.0
>     total charge of the system. Useful for simulations with charged cells.
>     By default the unit cell is assumed to be neutral (tot_charge=0).
>     tot_charge=+1 means one electron missing from the system,
>     tot_charge=-1 means one additional electron, and so on.

>     In a periodic calculation a compensating jellium background is
>     inserted to remove divergences if the cell is not neutral.
[Back to Top]
tot_magnetization | REAL
Default: | -1 [unspecified]
>     total majority spin charge - minority spin charge.
>     Used to impose a specific total electronic magnetization.
>     If unspecified, the tot_magnetization variable is ignored
>     and the electronic magnetization is determined by the
>     occupation numbers (see card OCCUPATIONS) read from input.
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ecutwfc | REAL
Status: | REQUIRED
>     kinetic energy cutoff (Ry) for wavefunctions
[Back to Top]
ecutrho | REAL
Default: | 4 * ecutwfc
>     kinetic energy cutoff (Ry) for charge density and potential
>     For norm-conserving pseudopotential you should stick to the
>     default value, you can reduce it by a little but it will
>     introduce noise especially on forces and stress.
>     If there are ultrasoft PP, a larger value than the default is
>     often desirable (ecutrho = 8 to 12 times ecutwfc, typically).
>     PAW datasets can often be used at 4*ecutwfc, but it depends
>     on the shape of augmentation charge: testing is mandatory.
>     The use of gradient-corrected functional, especially in cells
>     with vacuum, or for pseudopotential without non-linear core
>     correction, usually requires an higher values of ecutrho
>     to be accurately converged.
[Back to Top]
nr1, nr2, nr3 | INTEGER
See: | ecutrho
>     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.
[Back to Top]
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 )
[Back to Top]
nr1b, nr2b, nr3b | INTEGER
>     dimensions of the "box" grid for Ultrasoft pseudopotentials
>     must be specified if Ultrasoft PP are present
[Back to Top]
occupations | CHARACTER
>     a string describing the occupation of the electronic states.
>     In the case of conjugate gradient style of minimization
>     of the electronic states, if occupations is set to 'ensemble',
>     this allows ensemble DFT calculations for metallic systems
[Back to Top]
degauss | REAL
Default: | 0.D0 Ry
>     parameter for the smearing function, only used for ensemble DFT
>     calculations
[Back to Top]
smearing | CHARACTER
>     a string describing the kind of occupations for electronic states
>     in the case of ensemble DFT (occupations == 'ensemble' );
>     now only Fermi-Dirac ('fd') case is implemented
[Back to Top]
nspin | INTEGER
Default: | 1
>     nspin = 1 :  non-polarized calculation (default)

>     nspin = 2 :  spin-polarized calculation, LSDA
>                  (magnetization along z axis)
[Back to Top]
ecfixed | REAL
Default: | 0.0
See: | q2sigma
[Back to Top]
qcutz | REAL
Default: | 0.0
See: | q2sigma
[Back to Top]
q2sigma | REAL
Default: | 0.1
>     ecfixed, qcutz, q2sigma:  parameters for modified functional to be
>     used in variable-cell molecular dynamics (or in stress calculation).
>     "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 vectors whose square modulus
>     is greater than "ecfixed". In the kinetic energy, G^2 is
>     replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
>     See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995)
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input_dft | CHARACTER
Default: | read from pseudopotential files
>     Exchange-correlation functional: eg 'PBE', 'BLYP' etc
>     See Modules/funct.f90 for allowed values.
>     Overrides the value read from pseudopotential files.
>     Use with care and if you know what you are doing!

>     Use 'PBE0' to perform hybrid functional calculation using Wannier functions.
>     Allowed calculation: 'cp-wf' and 'vc-cp-wf'
>     See CP specific user manual for further guidance (or in CPV/Doc/user_guide.tex)
>     and examples in CPV/examples/EXX-wf-example.
>     Also see related keywords starting with exx_.
[Back to Top]
exx_fraction | REAL
Default: | it depends on the specified functional
>     Fraction of EXX for hybrid functional calculations. In the case of
>     input_dft='PBE0', the default value is 0.25.
[Back to Top]
lda_plus_u | LOGICAL
Default: | .FALSE.
>     lda_plus_u = .TRUE. enables calculation with LDA+U
>                       ("rotationally invariant"). See also Hubbard_U.
>                       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, PRB 71, 035105 (2005).
[Back to Top]
Hubbard_U(i), i=1,ntyp | REAL
Default: | 0.D0 for all species
Status: | LDA+U works only for a few selected elements. Modify CPV/ldaU.f90 if you plan to use LDA+U with an element that is not configured there.
>     Hubbard_U(i): parameter U (in eV) for LDA+U calculations.
>     Currently only the simpler, one-parameter LDA+U is
>     implemented (no "alpha" or "J" terms)
[Back to Top]
vdw_corr | CHARACTER
Default: | 'none'
>     Type of Van der Waals correction. Allowed values:

>        'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d': semiempirical Grimme's DFT-D2.
>         Optional variables: "london_s6", "london_rcut"
>         S. Grimme, J. Comp. Chem. 27, 1787 (2006),
>         V. Barone et al., J. Comp. Chem. 30, 934 (2009).

>         'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler': Tkatchenko-Scheffler
>          dispersion corrections with first-principle derived C6 coefficients
>          Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated"
>          See A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009)

>         'XDM', 'xdm': Exchange-hole dipole-moment model. Optional variables: "xdm_a1", "xdm_a2"
>          (implemented in PW only)
>          A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007)
>           A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 136, 174109 (2012)

>     Note that non-local functionals (eg vdw-DF) are NOT specified here but in "input_dft"
[Back to Top]
london_s6 | REAL
Default: | 0.75
>     global scaling parameter for DFT-D. Default is good for PBE.
[Back to Top]
london_rcut | REAL
Default: | 200
>     cutoff radius (a.u.) for dispersion interactions
[Back to Top]
ts_vdw | LOGICAL
Default: | .FALSE.
>     OBSOLESCENT, same as vdw_corr='TS'
[Back to Top]
ts_vdw_econv_thr | REAL
Default: | 1.D-6
>     Optional: controls the convergence of the vdW energy (and forces). The default value
>     is a safe choice, likely too safe, but you do not gain much in increasing it
[Back to Top]
ts_vdw_isolated | LOGICAL
Default: | .FALSE.
>     Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy
>     for an isolated (non-periodic) system.
[Back to Top]
assume_isolated | CHARACTER
Default: | 'none'
>     Used to perform calculation assuming the system to be
>     isolated (a molecule of a clustr in a 3D supercell).

>     Currently available choices:

>     'none' (default): regular periodic calculation w/o any correction.

>     'makov-payne', 'm-p', 'mp' : the Makov-Payne correction to the
>              total energy is computed.
>              Theory:
>              G.Makov, and M.C.Payne,
>              "Periodic boundary conditions in ab initio
>              calculations" , Phys.Rev.B 51, 4014 (1995)
[Back to Top]
## Namelist: &ELECTRONS
electron_maxstep | INTEGER
Default: | 100
>     maximum number of iterations in a scf step
[Back to Top]
electron_dynamics | CHARACTER
Default: | 'none'
>     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.
>     'damp'    : damped dynamics is used to propagate electronic d.o.f.
>     'verlet'  : standard Verlet algorithm is used to propagate
>               electronic d.o.f.
>     'cg'      : conjugate gradient is used to converge the
>               wavefunction at each ionic step. 'cg' can be used
>               interchangeably with 'verlet' for a couple of ionic
>               steps in order to "cool down" the electrons and
>               return them back to the Born-Oppenheimer surface.
>               Then 'verlet' can be restarted again. This procedure
>               is useful when electronic adiabaticity in CP is lost
>               yet the ionic velocities need to be preserved.
[Back to Top]
conv_thr | REAL
Default: | 1.D-6
>     Convergence threshold for selfconsistency:
>     estimated energy error < conv_thr
[Back to Top]
niter_cg_restart | INTEGER
Default: | 20
>     frequency in iterations for which the conjugate-gradient algorithm
>     for electronic relaxation is restarted
[Back to Top]
efield | REAL
Default: | 0.D0
>     Amplitude of the finite electric field (in a.u.;
>     1 a.u. = 51.4220632*10^10 V/m). Used only if tefield=.TRUE.
[Back to Top]
epol | INTEGER
Default: | 3
>     direction of the finite electric field (only if tefield == .TRUE.)
>     In the case of a PARALLEL calculation only the case epol==3
>     is implemented
[Back to Top]
emass | REAL
Default: | 400.D0
>     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 )
[Back to Top]
emass_cutoff | REAL
Default: | 2.5D0
>     mass cut-off (in Rydberg) for the Fourier acceleration
>     effective mass is rescaled for "G" vector components with
>     kinetic energy above "emass_cutoff"
[Back to Top]
orthogonalization | CHARACTER
Default: | 'ortho'
>     selects the orthonormalization method for electronic wave
>     functions
>     'ortho'        : use iterative algorithm - if it doesn't converge,
>                      reduce the timestep, or use options ortho_max
>                      and ortho_eps, or use Gram-Schmidt instead just
>                      to start the simulation
>     'Gram-Schmidt' : use Gram-Schmidt algorithm - to be used ONLY in
>                      the first few steps.
>                      YIELDS INCORRECT ENERGIES AND EIGENVALUES.
[Back to Top]
ortho_eps | REAL
Default: | 1.D-8
>     tolerance for iterative orthonormalization
>     meaningful only if orthogonalization = 'ortho'
[Back to Top]
ortho_max | INTEGER
Default: | 20
>     maximum number of iterations for orthonormalization
>     meaningful only if orthogonalization = 'ortho'
[Back to Top]
ortho_para | INTEGER
Default: | 0
Status: | OBSOLETE: use command-line option " -nd XX" instead
[Back to Top]
electron_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 " electron_dynamics = 'damp' "
[Back to Top]
electron_velocities | CHARACTER
>     'zero'      : restart setting electronic velocities to zero
>     'default'   : restart using electronic velocities of the
>                 previous run
>     'change_step' : restart simulation using electronic velocities of the
>                 previous run, with rescaling due to the timestep change.
>                 specify the old step via tolp as in
>                 tolp = 'old_time_step_value' in au.
>                 Note that you may want to specify
>                 ion_velocities = 'change_step'
[Back to Top]
electron_temperature | CHARACTER
Default: | 'not_controlled'
>     'nose'            : control electronic temperature using Nose
>                       thermostat. See also "fnosee" and "ekincw".
>     'rescaling'       : control electronic temperature via velocities
>                       rescaling.
>     'not_controlled'  : electronic temperature is not controlled.
[Back to Top]
ekincw | REAL
Default: | 0.001D0
>     value of the average kinetic energy (in atomic units) forced
>     by the temperature control
>     meaningful only with " electron_temperature /= 'not_controlled' "
[Back to Top]
fnosee | REAL
Default: | 1.D0
>     oscillation frequency of the nose thermostat (in terahertz)
>     meaningful only with " electron_temperature = 'nose' "
[Back to Top]
startingwfc | CHARACTER
Default: | 'random'
>     'atomic': start from superposition of atomic orbitals
>               (not yet implemented)

>     'random': start from random wfcs. See "ampre".
[Back to Top]
tcg | LOGICAL
Default: | .FALSE.
>     if .TRUE. perform a conjugate gradient minimization of the
>     electronic states for every ionic step.
>     It requires Gram-Schmidt orthogonalization of the electronic
>     states.
[Back to Top]
maxiter | INTEGER
Default: | 100
>     maximum number of conjugate gradient iterations for
>     conjugate gradient minimizations of electronic states
[Back to Top]
passop | REAL
Default: | 0.3D0
>     small step used in the  conjugate gradient minimization
>     of the electronic states.
[Back to Top]
n_inner | INTEGER
Default: | 2
>     number of internal cycles for every conjugate gradient
>     iteration only for ensemble DFT
[Back to Top]
ninter_cold_restart | INTEGER
Default: | 1
>     frequency in iterations at which a full inner cycle, only
>     for cold smearing, is performed
[Back to Top]
lambda_cold | REAL
Default: | 0.03D0
>     step for inner cycle with cold smearing, used when a not full
>     cycle is performed
[Back to Top]
grease | REAL
Default: | 1.D0
>     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
[Back to Top]
ampre | REAL
Default: | 0.D0
>     amplitude of the randomization ( allowed values: 0.0 - 1.0 )
>     meaningful only if " startingwfc = 'random' "
[Back to Top]
## Namelist: &IONS
input this namelist only if calculation = 'cp', 'relax', 'vc-relax', 'vc-cp', 'cp-wf', 'vc-cp-wf'
ion_dynamics | CHARACTER
>      Specify the type of ionic dynamics.

>      For constrained dynamics or constrained optimisations add the
>      CONSTRAINTS card (when the card is present the SHAKE algorithm is
>                        automatically used).
>     '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
[Back to Top]
ion_positions | CHARACTER
Default: | 'default'
>     'default '  : if restarting, use atomic positions read from the
>                   restart file; in all other cases, use atomic
>                   positions from standard input.

>     'from_input' : restart the simulation with atomic positions read
>                   from standard input, even if restarting.
[Back to Top]
ion_velocities | CHARACTER
Default: | 'default'
See: | tempw
>     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.
>                     Note that you may want to specify
>                     electron_velocities = 'change_step'
>     'random'      : start the simulation with random atomic velocities
>                     (see also variable tempw)
>     'from_input'  : restart the simulation with atomic velocities read
>                     from standard input - see card 'ATOMIC_VELOCITIES'
>                     BEWARE: tested only with electrons_dynamics='cg'
>     'zero'        : restart the simulation with atomic velocities set
>                     to zero
[Back to Top]
ion_damping | REAL
Default: | 0.2D0
>     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 " ion_dynamics = 'damp' "
[Back to Top]
ion_radius(i), i=1,ntyp | REAL
Default: | 0.5 a.u. for all species
>     ion_radius(i): pseudo-atomic radius of the i-th atomic species
>     used in Ewald summation. Typical values: between 0.5 and 2.
>     Results should NOT depend upon such parameters if their values
>     are properly chosen. See also "iesr".
[Back to Top]
iesr | INTEGER
Default: | 1
>     The real-space contribution to the Ewald summation is performed
>     on iesr*iesr*iesr cells. Typically iesr=1 is sufficient to have
>     converged results.
[Back to Top]
ion_nstepe | INTEGER
Default: | 1
>     number of electronic steps per ionic step.
[Back to Top]
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 allows 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.
[Back to Top]
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
[Back to Top]
tempw | REAL
Default: | 300.D0
>     value of the ionic temperature (in Kelvin) forced by the
>     temperature control.
>     meaningful only with " ion_temperature /= 'not_controlled' "
>     or when the initial velocities are set to 'random'
>     "ndega" controls number of degrees of freedom used in
>     temperature calculation
[Back to Top]
fnosep | REAL
Default: | 1.D0
>     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.
[Back to Top]
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'
>     or with ion_velocities='change_step', where it specifies
>     the old timestep
[Back to Top]
nhpcl | INTEGER
Default: | 1
>     number of thermostats in the Nose-Hoover chain
>     currently maximum allowed is 4
[Back to Top]
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
[Back to Top]
nhgrp(i), i=1,ntyp | INTEGER
Default: | 0
>     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 =0 each atom in the type gets its own
>     thermostat. Finally, when <0, then this atomic type will have
>     temperature "not controlled". Example: HCOOLi, with types H (1), C(2), O(3), Li(4);
>     setting nhgrp={2 2 0 -1} will add a common thermostat for both H & C,
>     one thermostat per each O (2 in total), and a non-updated thermostat
>     for Li which will effectively make temperature for Li "not controlled"
[Back to Top]
fnhscl(i), i=1,ntyp | REAL
Default: | (Nat_{total}-1)/Nat_{total}
>     these are the scaling factors to be used together with nhptyp=3 and nhgrp(i)
>     in order to take care of possible reduction in the degrees of freedom due to
>     constraints. Suppose that with the previous example HCOOLi, C-H bond is
>     constrained. Then, these 2 atoms will have 5 degrees of freedom in total instead
>     of 6, and one can set fnhscl={5/6 5/6 1. 1.}. This way the target kinetic energy
>     for H&C will become 6(kT/2)*5/6 = 5(kT/2). This option is to be used for
>     simulations with many constraints, such as rigid water with something else in there
[Back to Top]
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
[Back to Top]
tranp(i), i=1,ntyp | LOGICAL
Default: | .false.
See: | amprp
>     If .TRUE. randomize ionic positions for the
>     atomic type corresponding to the index.
[Back to Top]
amprp(i), i=1,ntyp | REAL
Default: | 0.D0
See: | amprp
>     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.".
[Back to Top]
greasp | REAL
Default: | 1.D0
>     same as "grease", for ionic damped dynamics.
[Back to Top]
## Namelist: &CELL
input this namelist only if calculation = 'vc-relax', 'vc-cp', 'vc-cp-wf'
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' )
[Back to Top]
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 ).
[Back to Top]
cell_velocities | CHARACTER
>     'zero'      : restart setting cell velocity to zero
>     'default'   : restart using cell velocity of the previous run
[Back to Top]
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' "
[Back to Top]
press | REAL
Default: | 0.D0
>     Target pressure [KBar] in a variable-cell md or relaxation run.
[Back to Top]
wmass | REAL
Default: | 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD
>     Fictitious cell mass [amu] for variable-cell simulations
>     (both 'vc-md' and 'vc-relax')
[Back to Top]
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.
[Back to Top]
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.
[Back to Top]
temph | REAL
Default: | 0.D0
>     value of the cell temperature (in ???) forced
>     by the temperature control.
>     meaningful only with " cell_temperature /= 'not_controlled' "
[Back to Top]
fnoseh | REAL
Default: | 1.D0
>     oscillation frequency of the nose thermostat (in terahertz)
>     meaningful only with " cell_temperature = 'nose' "
[Back to Top]
greash | REAL
Default: | 1.D0
>     same as "grease", for cell damped dynamics
[Back to Top]
cell_dofree | CHARACTER
Default: | 'all'
>     Select which of the cell parameters should be moved:

>     all     = all axis and angles are moved
>     x       = only the x component of axis 1 (v1_x) is moved
>     y       = only the y component of axis 2 (v2_y) is moved
>     z       = only the z component of axis 3 (v3_z) is moved
>     xy      = only v1_x and v2_y are moved
>     xz      = only v1_x and v3_z are moved
>     yz      = only v2_y and v3_z are moved
>     xyz     = only v1_x, v2_y, v3_z are moved
>     shape   = all axis and angles, keeping the volume fixed
>     2Dxy    = only x and y components are allowed to change
>     2Dshape = as above, keeping the area in xy plane fixed
>     volume  = isotropic variations of v1_x, v2_y, v3_z, keeping
>               the shape fixed. Should be used only with ibrav=1.
[Back to Top]
## Namelist: &PRESS_AI
input this namelist only when tabps = .true.
abivol | LOGICAL
Default: | .false.
>     .true. for finite pressure calculations
[Back to Top]
abisur | LOGICAL
Default: | .false.
>     .true. for finite surface tension calculations
[Back to Top]
P_ext | REAL
Default: | 0.D0
>     external pressure in GPa
[Back to Top]
pvar | LOGICAL
Default: | .false.
>     .true. for variable pressure calculations
>     pressure changes linearly with time:
>     Delta_P = (P_fin - P_in)/nstep
[Back to Top]
P_in | REAL
Default: | 0.D0
>     only if pvar = .true.
>     initial value of the external pressure (GPa)
[Back to Top]
P_fin | REAL
Default: | 0.D0
>     only if pvar = .true.
>     final value of the external pressure (GPa)
[Back to Top]
Surf_t | REAL
Default: | 0.D0
>     Surface tension (in a.u.; typical values 1.d-4 - 1.d-3)
[Back to Top]
rho_thr | REAL
Default: | 0.D0
>     threshold parameter which defines the electronic charge density
>     isosurface to compute the 'quantum' volume of the system
>     (typical values: 1.d-4 - 1.d-3)
>     (corresponds to alpha in PRL 94 145501 (2005))
[Back to Top]
dthr | REAL
Default: | 0.D0
>     thikness of the external skin of the electronic charge density
>     used to compute the 'quantum' surface
>     (typical values: 1.d-4 - 1.d-3; 50% to 100% of rho_thr)
>     (corresponds to Delta in PRL 94 145501 (2005))
[Back to Top]
## Namelist: &WANNIER
only if calculation = 'cp-wf', 'vc-cp-wf'
    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.

    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.
wf_efield | LOGICAL
Default: | .false.
>     If dynamics will be done in the presence of a field
[Back to Top]
wf_switch | LOGICAL
Default: | .false.
>     Whether to turn on the field adiabatically (adiabatic switch)
>     if true, then nbeg is set to 0.
[Back to Top]
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.
[Back to Top]
efx0, efy0, efz0 | REAL
See: | 0.D0
>     Initial values of the field along x, y, and z directions
[Back to Top]
efx1, efy1, efz1 | REAL
See: | 0.D0
>     Final values of the field along x, y, and z directions
[Back to Top]
wfsd | INTEGER
Default: | 1
>     Localization algorithm for Wannier function calculation:
>     wfsd=1  Damped Dynamics
>     wfsd=2  Steepest-Descent / Conjugate-Gradient
>     wfsd=3  Jocobi Rotation
>     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.
[Back to Top]
wfdt | REAL
Default: | 5.D0
>     The minimum step size to take in the SD/CG direction
[Back to Top]
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)
[Back to Top]
nit | INTEGER
Default: | 10
>     Number of iterations to do for Wannier convergence.
[Back to Top]
nsd | INTEGER
Default: | 10
>     Out of a total of NIT iterations, NSD will be Steepest-Descent
>     and ( nit - nsd ) will be Conjugate-Gradient.
[Back to Top]
wf_q | REAL
Default: | 1500.D0
>     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.
[Back to Top]
wf_friction | REAL
Default: | 0.3D0
>     Damping coefficient for Damped-Dynamics.
[Back to Top]
nsteps | INTEGER
Default: | 20
>     Number of Damped-Dynamics steps to be performed per CP
>     iteration.
[Back to Top]
tolw | REAL
Default: | 1.D-8
>     Convergence criterion for localization.
[Back to Top]
adapt | LOGICAL
Default: | .true.
>     Whether to adapt the damping parameter dynamically.
[Back to Top]
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.
[Back to Top]
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.
[Back to Top]
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.
[Back to Top]
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.
[Back to Top]
exx_neigh | INTEGER
Default: | 60
>     An initial guess on the maximum number of neighboring (overlapping) MLWFs.
[Back to Top]
exx_dis_cutoff | REAL
Default: | 8.0
>     Radial cutoff distance (in bohr) for including overlapping MLWF pairs
>     in EXX calculations.
>     See J. Chem. Theory Comput. 16, 3757â3785 (2020).
[Back to Top]
exx_poisson_eps | REAL
Default: | 1.0D-6
>     Poisson solver convergence criterion during computation of the EXX potential.
[Back to Top]
exx_use_cube_domain | LOGICAL
Default: | .false.
>     Use cubic instead of spherical subdomains as local supports during computation
>     of the EXX potential. If set to .TRUE., the spherical domain
>     radii (exx_ps_rcut_self, exx_ps_rcut_pair, exx_me_rcut_self, exx_me_rcut_pair)
>     will be treated as half of the side length of the cubic subdomain.
[Back to Top]
exx_ps_rcut_self | REAL
Default: | 6.0
See: | exx_use_cube_domain
>     Radial cutoff distance (in bohr) to compute the self EXX energy.
>     This distance determines the radius of the Poisson sphere centered at
>     a given MLWF center, and should be large enough to cover
>     the majority of the MLWF charge density.
>     See J. Chem. Theory Comput. 16, 3757â3785 (2020).
[Back to Top]
exx_ps_rcut_pair | REAL
Default: | 5.0
See: | exx_use_cube_domain
>     Radial cutoff distance (in bohr) to compute the pair EXX energy.
>     This distance determines the radius of the Poisson sphere centered at
>     the midpoint of two overlapping MLWFs, and should be
>     large enough to cover the majority of the MLWF product density.
>     This parameter can generally be chosen as smaller than exx_ps_rcut_self.
>     See J. Chem. Theory Comput. 16, 3757â3785 (2020).
[Back to Top]
exx_me_rcut_self | REAL
Default: | 10.0
See: | exx_use_cube_domain
>     Radial cutoff distance (in bohr) for the multipole-expansion sphere
>     centered at a given MLWF center.
>     The far-field self EXX potential in this sphere is generated with a
>     multipole expansion of the MLWF charge density.
>     This parameter must be larger than exx_ps_rcut_self by at least 3
>     real-space grid point spacings.
>     See J. Chem. Theory Comput. 16, 3757â3785 (2020).
[Back to Top]
exx_me_rcut_pair | REAL
Default: | 7.0
See: | exx_use_cube_domain
>     Radial cutoff distance (in bohr) for the multipole-expansion sphere
>     centered at the midpoint of two overlapping MLWFs.
>     The far-field pair EXX potential in this sphere is generated with
>     a multipole expansion of the MLWF product density.
>     This parameter must be larger than exx_ps_rcut_pair by at least 3
>     real-space grid point spacings. Also, this parameter can generally
>     be chosen as smaller than exx_me_rcut_self.
>     See J. Chem. Theory Comput. 16, 3757â3785 (2020).
[Back to Top]
## Card: ATOMIC_SPECIES
> ### Syntax: ATOMIC_SPECIES
> X(1) | Mass_X(1) | PseudoPot_X(1)
> X(2) | Mass_X(2) | PseudoPot_X(2)
> . . .
> X(ntyp) | Mass_X(ntyp) | PseudoPot_X(ntyp)
> ### Description of items:
> X | CHARACTER
> >     label of the atom. Acceptable syntax:
> >     chemical symbol X (1 or 2 characters, case-insensitive)
> >     or chemical symbol plus a number or a letter, as in
> >     "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h;
> >     max total length cannot exceed 3 characters)
> [Back to Top]
> Mass_X | REAL
> >     mass of the atomic species [amu: mass of C = 12]
> >     not used if calculation='scf', 'nscf', 'bands'
> [Back to Top]
> 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
[Back to Top]
## Card: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal }
> IF `calculation == 'bands' OR calculation == 'nscf' :`
>     Specified atomic positions will be IGNORED and those from the
>     previous scf calculation will be used instead !!!
> ELSEIF `:`
> > ### Syntax: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal }
> > X(1) | x(1) | y(1) | z(1) | { | if_pos(1)(1) | if_pos(2)(1) | if_pos(3)(1) | }
> > X(2) | x(2) | y(2) | z(2) | { | if_pos(1)(2) | if_pos(2)(2) | if_pos(3)(2) | }
> > . . .
> > X(nat) | x(nat) | y(nat) | z(nat) | { | if_pos(1)(nat) | if_pos(2)(nat) | if_pos(3)(nat) | }
> ### Description of items:
> Card's options: | alat | bohr | angstrom | crystal
> --- | ---
> Default: | (DEPRECATED) bohr
> >     alat    : atomic positions are in cartesian coordinates,
> >               in units of the lattice parameter (either
> >               celldm(1) or A).

> >     bohr    : atomic positions are in cartesian coordinate,
> >               in atomic units (i.e. Bohr).
> >               If no option is specified, 'bohr' is assumed;
> >               not specifying units is DEPRECATED and will no
> >               longer be allowed in the future

> >     angstrom: atomic positions are in cartesian coordinates,
> >               in Angstrom

> >     crystal : atomic positions are in crystal coordinates, i.e.
> >               in relative coordinates of the primitive lattice
> >               vectors as defined either in card CELL_PARAMETERS
> >               or via the ibrav + celldm / a,b,c... variables
> [Back to Top]
> X | CHARACTER
> >      label of the atom as specified in ATOMIC_SPECIES
> [Back to Top]
> x, y, z | REAL
> >      atomic positions
> [Back to Top]
> if_pos(1), if_pos(2), if_pos(3) | INTEGER
> 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 MD dynamics or
> >     structural optimization run.
[Back to Top]
## Card: ATOMIC_VELOCITIES
Optional card, reads velocities from standard input
    when starting with ion_velocities = "from_input" it is convenient
    to perform a few steps (~5-10) with a small time step (0.5 a.u.).
    The velocities must be expressed using the same length units
    indicated in the card ATOMIC_POSITIONS, divided by time
    in atomic units.
> ### Syntax: ATOMIC_VELOCITIES
> V(1) | vx(1) | vy(1) | vz(1)
> V(2) | vx(2) | vy(2) | vz(2)
> . . .
> V(nat) | vx(nat) | vy(nat) | vz(nat)
> ### Description of items:
> V | CHARACTER
> >      label of the atom as specified in ATOMIC_SPECIES
> [Back to Top]
> vx, vy, vz | REAL
> >      atomic velocities along x, y and z direction
[Back to Top]
## Card: CELL_PARAMETERS { bohr | angstrom | alat }
> Optional card, needed only if ibrav = 0 is specified, ignored otherwise ! ### Syntax: CELL_PARAMETERS { bohr | angstrom | alat }
> | v1(1) | v1(2) | v1(3) |
> | v2(1) | v2(2) | v2(3) |
> | v3(1) | v3(2) | v3(3) |
> ### Description of items:
> Card's options: | bohr | angstrom | alat
> --- | ---
> >     'bohr'/'angstrom': lattice vectors in bohr radii / angstrom.
> >     'alat' / nothing specified: lattice vectors in units or the
> >     lattice parameter (either celldm(1) or a). Not specifing
> >     units is DEPRECATED and will not be allowed in the future.
> >     If nothing specified and no lattice parameter specified,
> >     'bohr' is assumed - DEPRECATED, will no longer be allowed
> [Back to Top]
> v1, v2, v3 | REAL
> >     Crystal lattice vectors:
> >         v1(1)  v1(2)  v1(3)    ... 1st lattice vector
> >         v2(1)  v2(2)  v2(3)    ... 2nd lattice vector
> >         v3(1)  v3(2)  v3(3)    ... 3rd lattice vector
[Back to Top]
## Card: REF_CELL_PARAMETERS { bohr | angstrom }
> Optional card, needed only if one wants to do variable cell calculations accurately. The reference cell generates additional buffer planewaves. ### Syntax: REF_CELL_PARAMETERS { bohr | angstrom }
> | v1(1) | v1(2) | v1(3) |
> | v2(1) | v2(2) | v2(3) |
> | v3(1) | v3(2) | v3(3) |
> ### Description of items:
> Card's options: | bohr | angstrom
> --- | ---
> >     bohr / angstrom: reference cell parameters in bohr radii / angstrom.

> >     To mimic a constant effective planewave kinetic energy (ecfixed) during a
> >     variable-cell calculation, the specified reference cell has to be large enough
> >     such that the individual cell vector lengths of the fluctuating cell do not
> >     exceed the corresponding reference lattice vector lengths during the entire
> >     calculation. The cost of the calculation will increase with the increasing
> >     size of the reference cell. The user must test for the proper reference cell
> >     parameters.

> >     The reference cell parameters should be used in conjunction with q2sigma,
> >     qcutz, and ecfixed. See q2sigma for more information about mimicking constant
> >     effective planewave kinetic energy (ecfixed) during variable-cell calculations.

> >     The reference cell parameters should be chosen as an isotropic scaling of the
> >     initial cell of the system. This means that the reference cell should have
> >     the same shape as the initial simulatoin cell. The reference cell parameters should
> >     NOT be changed throughout a given simulatoin. Typically, 2%-10% scaling of
> >     the unit cell vectors are sufficient. However, the cell fluctuations depend on
> >     the system and the thermodynamic conditions. So again user must test for the proper
> >     choice of reference cell parameters.
> [Back to Top]
> v1, v2, v3 | REAL
> >     REF_CELL_PARAMETERS { bohr | angstrom }
> >     v1(1)  v1(2)  v1(3)    ... 1st reference lattice vector
> >     v2(1)  v2(2)  v2(3)    ... 2nd reference lattice vector
> >     v3(1)  v3(2)  v3(3)    ... 3rd reference lattice vector
[Back to Top]
## Card: CONSTRAINTS
Optional card, used for constrained dynamics or constrained optimisations
    When this card is present the SHAKE algorithm is automatically used.
> ### Syntax: CONSTRAINTS nconstr { constr_tol }
> constr_type(1) | constr(1)(1) | constr(2)(1) | [ | constr(3)(1) | constr(4)(1) | ] | { | constr_target(1) | }
> constr_type(2) | constr(1)(2) | constr(2)(2) | [ | constr(3)(2) | constr(4)(2) | ] | { | constr_target(2) | }
> . . .
> constr_type(nconstr) | constr(1)(nconstr) | constr(2)(nconstr) | [ | constr(3)(nconstr) | constr(4)(nconstr) | ] | { | constr_target(nconstr) | }
> ### Description of items:
> nconstr | INTEGER
> >      Number of constraints.
> [Back to Top]
> constr_tol | REAL
> >      Tolerance for keeping the constraints satisfied.
> [Back to Top]
> 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 ).
> [Back to Top]
> constr(1), constr(2), constr(3), constr(4) |
> >                           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.
> [Back to Top]
> constr_target | REAL
> >     Target for the constrain ( angles are specified in degrees ).
> >     This variable is optional.
[Back to Top]
## Card: OCCUPATIONS
> Optional card, used only if occupations = 'from_input', ignored otherwise ! ### Syntax: OCCUPATIONS
> | f_inp1(1) | f_inp1(2) | . . . | f_inp1(nbnd) |
> [ | f_inp2(1) | f_inp2(2) | . . . | f_inp2(nbnd) | ]
> ### Description of items:
> f_inp1 | REAL
> >     Occupations of individual states (MAX 10 PER LINE).
> >     For spin-polarized calculations, these are majority spin states.
> [Back to Top]
> f_inp2 | REAL
> >     Occupations of minority spin states (MAX 10 PER LINE)
> >     To be specified only for spin-polarized calculations.
[Back to Top]
## Card: ATOMIC_FORCES
> Optional card used to specify external forces acting on atoms ### Syntax: ATOMIC_FORCES
> X(1) | fx(1) | fy(1) | fz(1)
> X(2) | fx(2) | fy(2) | fz(2)
> . . .
> X(nat) | fx(nat) | fy(nat) | fz(nat)
> ### Description of items:
> X | CHARACTER
> >      label of the atom as specified in ATOMIC_SPECIES
> [Back to Top]
> fx, fy, fz | REAL
> >     external force on atom X (cartesian components, Ha/a.u. units)
[Back to Top]
## Card: PLOT_WANNIER
> Optional card, indices of the states that have to be printed (only for calf=1 and calf=5). ### Syntax: PLOT_WANNIER
> iwf(1)
> iwf(2)
> . . .
> iwf(nwf)
> ### Description of items:
> iwf | INTEGER
> >     These are the indices of the states 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.
[Back to Top]
## AUTOPILOT
Syntax of this supercard is the following:
    AUTOPILOT
      ... content of the supercard here ...
    ENDRULES
and the content is:
    Optional card, changes some variables on the fly of the calculation.

    Notice that the rules has to be ordered in with time step and the
    AUTOPILOT card has to be terminated with the ENDRULES keyword.

    To set up a rule, one can add the scheduled steps with on_step and
    separate the corresponding change in parameters with a column.

    A simple example:

    AUTOPILOT
        on_step =  31  : dt               = 5.0
        on_step =  91  : iprint           = 100
        on_step =  91  : isave            = 100
        on_step = 191  : ion_dynamics     = 'damp'
        on_step = 191  : electron_damping = 0.00
        on_step = 691  : ion_temperature  = 'nose'
        on_step = 691  : tempw            = 150.0
    ENDRULES
## ENDRULES

This file has been created by helpdoc utility on Fri May 07 14:51:02 CEST 2021.