    ------------------------------------------------------------------------
    INPUT FILE DESCRIPTION

    Program: pw.x / PWscf / Quantum Espresso
    ------------------------------------------------------------------------

    Input data format: { } = optional, [ ] = it depends, | = or

    All quantities whose dimensions are not explicitly specified are in
    RYDBERG 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
      ...
     / ]

    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

    K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
    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 { 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

       +--------------------------------------------------------------------
       Variable:       calculation

       Type:           CHARACTER
       Default:        'scf'
       Description:    a string describing the task to be performed:
                          'scf',
                          'nscf',
                          'bands',
                          'relax',
                          'md',
                          'vc-relax',
                          'vc-md'

                          (vc = variable-cell).
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       title

       Type:           CHARACTER
       Default:        ' '
       Description:    reprinted on output.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       verbosity

       Type:           CHARACTER
       Default:        'low'
       Description:    Currently two verbosity levels are implemented:
                         'high' and 'low'. 'debug' and 'medium' have the same
                         effect as 'high'; 'default' and 'minimal', as 'low'
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       restart_mode

       Type:           CHARACTER
       Default:        'from_scratch'
       Description:    'from_scratch'  : from scratch. This is the normal way
                                         to perform a PWscf calculation
                       'restart'       : from previous interrupted run. Use this
                                         switch only if you want to continue an
                                         interrupted calculation, not to start a
                                         new one, or to perform non-scf calculations.
                                         Works only if the calculation was cleanly
                                         stopped using variable "max_seconds", or
                                         by user request with an "exit file" (i.e.:
                                         create a file "prefix".EXIT, in directory
                                         "outdir"; see variables "prefix", "outdir")
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       wf_collect

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    This flag controls the way wavefunctions are stored to disk :

                       .TRUE.  collect wavefunctions from all processors, store them
                               into the output data directory "outdir"/"prefix".save,
                               one wavefunction per k-point in subdirs K000001/,
                               K000001/, etc.. Use this if you want wavefunctions
                               to be readable on a different number of processors.

                       .FALSE. do not collect wavefunctions, leave them in temporary
                               local files (one per processor). The resulting format
                               will be readable only by jobs running on the same
                               number of processors and pools. Requires less I/O
                               than the previous case.

                       Note that this flag has no effect on reading, only on writing.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       nstep

       Type:           INTEGER
       Description:    number of ionic + electronic steps
       Default:        1  if calculation = 'scf', 'nscf', 'bands';
                       50 for the other cases
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       iprint

       Type:           INTEGER
       Default:        write only at convergence
       Description:    band energies are written every "iprint" iterations
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       tstress

       Type:           LOGICAL
       Default:        .false.
       Description:    calculate stress. It is set to .TRUE. automatically if
                       calculation='vc-md' or 'vc-relax'
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       tprnfor

       Type:           LOGICAL
       Description:    calculate forces. It is set to .TRUE. automatically if
                       calculation='relax','md','vc-md'
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       dt

       Type:           REAL
       Default:        20.D0
       Description:    time step for molecular dynamics, in Rydberg atomic units
                       (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses
                        Hartree atomic units, half that much!!!)
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       outdir

       Type:           CHARACTER
       Default:        value of the ESPRESSO_TMPDIR environment variable if set;
                       current directory ('./') otherwise
       Description:    input, temporary, output files are found in this directory,
                       see also "wfcdir"
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       wfcdir

       Type:           CHARACTER
       Default:        same as "outdir"
       Description:    this directory specifies where to store files generated by
                       each processor (*.wfc{N}, *.igk{N}, etc.). Useful for
                       machines without a parallel file system: set "wfcdir" to
                       a local file system, while "outdir" should be a parallel
                       or networkfile system, visible to all processors. Beware:
                       in order to restart from interrupted runs, or to perform
                       further calculations using the produced data files, you
                       may need to copy files to "outdir". Works only for pw.x.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       prefix

       Type:           CHARACTER
       Default:        'pwscf'
       Description:    prepended to input/output filenames:
                       prefix.wfc, prefix.rho, etc.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       lkpoint_dir

       Type:           LOGICAL
       Default:        .true.
       Description:    If .false. a subdirectory for each k_point is not opened
                       in the "prefix".save directory; Kohn-Sham eigenvalues are
                       stored instead in a single file for all k-points. Currently
                       doesn't work together with "wf_collect"
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       max_seconds

       Type:           REAL
       Default:        1.D+7, or 150 days, i.e. no time limit
       Description:    jobs stops after "max_seconds" CPU time. Use this option
                       in conjunction with option "restart_mode" if you need to
                       split a job too long to complete into shorter jobs that
                       fit into your batch queues.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       etot_conv_thr

       Type:           REAL
       Default:        1.0D-4
       Description:    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. Note that "etot_conv_thr"
                       is extensive, like the total energy.
                       See also "forc_conv_thr" - both criteria must be satisfied
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       forc_conv_thr

       Type:           REAL
       Default:        1.0D-3
       Description:    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
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       disk_io

       Type:           CHARACTER
       Default:        'low'
       Description:    Specifies the amount of disk I/O activity
                       'high':   save all data to disk at each SCF step

                       'medium': save wavefunctions at each SCF step unless
                                 there is a single k-point per process (in which
                                 case the behavior is the same as 'low')

                       'low' :   store wfc in memory, save only at the end

                       'none':   do not save anything, not even at the end
                                 ('scf', 'nscf', 'bands' calculations; some data
                                  may be written anyway for other calculations)

                       Note that the amount of needed RAM increases as the amount
                       of I/O decreases! IMPORTANT: default has been changed to 'low'.
                       It is no longer needed to specify 'high' in order to be able
                       to restart from an interrupted calculation (see "restart_mode")
                       but you cannot restart from disk_io='none'
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       pseudo_dir

       Type:           CHARACTER
       Default:        value of the $ESPRESSO_PSEUDO environment variable if set;
                       '$HOME/espresso/pseudo/' otherwise
       Description:    directory containing pseudopotential files
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       tefield

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    If .TRUE. a saw-like potential simulating an electric field
                       is added to the bare ionic potential. See variables "edir",
                       "eamp", "emaxpos", "eopreg" for the form and size of
                       the added potential.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       dipfield

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    If .TRUE. and tefield=.TRUE. a dipole correction is also
                       added to the bare ionic potential - implements the recipe
                       of L. Bengtsson, PRB 59, 12301 (1999). See variables "edir",
                       "emaxpos", "eopreg" for the form of the correction. Must
                       be used ONLY in a slab geometry, for surface calculations,
                       with the discontinuity FALLING IN THE EMPTY SPACE.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       lelfield

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    If .TRUE. a homogeneous finite electric field described
                       through the modern theory of the polarization is applied.
                       This is different from "tefield=.true." !
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       nberrycyc

       Type:           INTEGER
       Default:        1
       Description:    In the case of a finite electric field  ( lelfield == .TRUE. )
                       it defines the number of iterations for converging the
                       wavefunctions in the electric field Hamiltonian, for each
                       external iteration on the charge density
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       lorbm

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    If .TRUE. perform orbital magnetization calculation.
                       If finite electric field is applied (lelfield=.true.)
                       only Kubo terms are computed
                       [for details see New J. Phys. 12, 053032 (2010)].
                       The type of calculation is 'nscf' and should be performed
                       on an automatically generated uniform grid of k points.
                       Works ONLY with norm-conserving pseudopotentials.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       lberry

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    If .TRUE. perform a Berry phase calculation
                       See the header of PW/src/bp_c_phase.f90 for documentation
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       gdir

       Type:           INTEGER
       Description:    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
                       For calculations with finite electric fields
                       (lelfield==.true.) "gdir" is the direction of the field
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       nppstr

       Type:           INTEGER
       Description:    For Berry phase calculation: number of k-points to be
                       calculated along each symmetry-reduced string
                       The same for calculation with finite electric fields
                       (lelfield=.true.)
       +--------------------------------------------------------------------

    ===END OF NAMELIST======================================================

    ========================================================================
    NAMELIST: &SYSTEM

       +--------------------------------------------------------------------
       Variable:       ibrav

       Type:           INTEGER
       Status:         REQUIRED
       Description:    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,cosab,cosac,cosbc
                         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)

                         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(alpha)
                             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(alpha) is the cosine of the angle alpha 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(alpha)
                             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 flib/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(ab)
                             v1 = (  a/2,         0,                -c/2),
                             v2 = (b*cos(gamma), b*sin(gamma), 0),
                             v3 = (  a/2,         0,                  c/2),
                             where gamma is the angle between axis a and b

                        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
       +--------------------------------------------------------------------

       ///---
          EITHER:

          +--------------------------------------------------------------------
          Variable:       celldm(i), i=1,6

          Type:           REAL
          See:            ibrav
          Description:    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
          +--------------------------------------------------------------------

          OR:

          +--------------------------------------------------------------------
          Variables:      A, B, C, cosAB, cosAC, cosBC

          Type:           REAL
          Description:    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
          +--------------------------------------------------------------------

       \\\---

       +--------------------------------------------------------------------
       Variable:       nat

       Type:           INTEGER
       Status:         REQUIRED
       Description:    number of atoms in the unit cell
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       ntyp

       Type:           INTEGER
       Status:         REQUIRED
       Description:    number of types of atoms in the unit cell
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       nbnd

       Type:           INTEGER
       Default:        for an insulator, nbnd = number of valence bands
                       (nbnd = # of electrons /2);
                       for a metal, 20% more (minimum 4 more)
       Description:    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
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       tot_charge

       Type:           REAL
       Default:        0.0
       Description:    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.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       tot_magnetization

       Type:           REAL
       Default:        -1 [unspecified]
       Description:    total majority spin charge - minority spin charge.
                       Used to impose a specific total electronic magnetization.
                       If unspecified then tot_magnetization variable is ignored and
                       the amount of electronic magnetization is determined during
                       the self-consistent cycle.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       starting_magnetization(i), i=1,ntyp

       Type:           REAL
       Description:    starting spin polarization on atomic type 'i' in a spin
                       polarized calculation. Values range between -1 (all spins
                       down for the valence electrons of atom type 'i') to 1
                       (all spins up). 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, unless you constrain the magnetization
                       (see "tot_magnetization" and "constrained_magnetization").
                       Note that if you start from zero initial magnetization, you
                       will invariably end up in a nonmagnetic (zero magnetization)
                       state. If you want to start from an antiferromagnetic state,
                       you may need to define two different atomic species
                       corresponding to sublattices of the same atomic type.
                       starting_magnetization is ignored if you are performing a
                       non-scf calculation, if you are restarting from a previous
                       run, or restarting from an interrupted run.
                       If you fix the magnetization with "tot_magnetization",
                       you should not specify starting_magnetization.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       ecutwfc

       Type:           REAL
       Status:         REQUIRED
       Description:    kinetic energy cutoff (Ry) for wavefunctions
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       ecutrho

       Type:           REAL
       Default:        4 * ecutwfc
       Description:    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.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       ecutfock

       Type:           REAL
       Default:        ecutrho
       Description:    kinetic energy cutoff (Ry) for the exact exchange operator in
                       EXX type calculations. By default this is the same as ecutrho
                       but in some EXX calculations significant speed-up can be found
                       by reducing ecutfock, at the expense of some loss in accuracy.
                       Currently only implemented for the optimized gamma point only
                       calculations.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variables:      nr1, nr2, nr3

       Type:           INTEGER
       Description:    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")
                       Note: you must specify all three dimensions for this setting to
                       be used.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variables:      nr1s, nr2s, nr3s

       Type:           INTEGER
       Description:    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 )
                       Note: you must specify all three dimensions for this setting to
                       be used.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       nosym

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    if (.TRUE.) symmetry is not used. Note that
                       - if the k-point grid is provided in input, it is used "as is"
                         and symmetry-inequivalent k-points are not generated;
                       - if the k-point grid is automatically generated, it will
                         contain only points in the irreducible BZ for the bravais
                         lattice, irrespective of the actual crystal symmetry.
                       A careful usage of this option can be advantageous
                       - in low-symmetry large cells, if you cannot afford a k-point
                         grid with the correct symmetry
                       - in MD simulations
                       - in calculations for isolated atoms
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       nosym_evc

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    if(.TRUE.) symmetry is not used but the k-points are
                       forced to have the symmetry of the Bravais lattice;
                       an automatically generated k-point grid will contain
                       all the k-points of the grid and the points rotated by
                       the symmetries of the Bravais lattice which are not in the
                       original grid. If available, time reversal is
                       used to reduce the k-points (and the q => -q symmetry
                       is used in the phonon code). To disable also this symmetry set
                       noinv=.TRUE..
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       noinv

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    if (.TRUE.) disable the usage of k => -k symmetry
                       (time reversal) in k-point generation
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       no_t_rev

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    if (.TRUE.) disable the usage of magnetic symmetry operations
                       that consist in a rotation + time reversal.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       force_symmorphic

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    if (.TRUE.) force the symmetry group to be symmorphic by disabling
                       symmetry operations having an associated fractionary translation
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       use_all_frac

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    if (.TRUE.) do not discard symmetry operations with an
                       associated fractionary translation that does not send the
                       real-space FFT grid into itself. These operations are
                       incompatible with real-space symmetrization but not with the
                       new G-space symmetrization. BEWARE: do not use for phonons!
                       The phonon code still uses real-space symmetrization.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       occupations

       Type:           CHARACTER
       Description:    'smearing':     gaussian smearing for metals
                                       see variables 'smearing' and 'degauss'

                       'tetrahedra' :  especially suited for calculation of DOS
                                       (see P.E. Bloechl, PRB49, 16223 (1994))
                                       Requires uniform grid of k-points,
                                       automatically generated (see below)
                                       Not suitable (because not variational) for
                                       force/optimization/dynamics calculations

                       'fixed' :       for insulators with a gap

                       'from_input' :  The occupation are read from input file,
                                       card OCCUPATIONS. Option valid only for a
                                       single k-point, requires "nbnd" to be set
                                       in input. Occupations should be consistent
                                       with the value of "tot_charge".
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       one_atom_occupations

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    This flag is used for isolated atoms (nat=1) together with
                       occupations='from_input'. If it is .TRUE., the wavefunctions
                       are ordered as the atomic starting wavefunctions, independently
                       from their eigenvalue. The occupations indicate which atomic
                       states are filled.
                       The order of the states is written inside the UPF
                       pseudopotential file.
                       In the scalar relativistic case:
                       S -> l=0, m=0
                       P -> l=1, z, x, y
                       D -> l=2, r^2-3z^2, xz, yz, xy, x^2-y^2
                       In the noncollinear magnetic case (with or without spin-orbit),
                       each group of states is doubled. For instance:
                       P -> l=1, z, x, y for spin up, l=1, z, x, y for spin down.
                       Up and down is relative to the direction of the starting
                       magnetization.
                       In the case with spin-orbit and time-reversal
                       (starting_magnetization=0.0) the atomic wavefunctions are
                       radial functions multiplied by spin-angle functions.
                       For instance:
                       P -> l=1, j=1/2, m_j=-1/2,1/2. l=1, j=3/2,
                            m_j=-3/2, -1/2, 1/2, 3/2.
                       In the magnetic case with spin-orbit the atomic wavefunctions
                       can be forced to be spin-angle functions by setting
                       starting_spin_angle to .TRUE..
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       starting_spin_angle

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    In the spin-orbit case when domag=.TRUE., by default,
                       the starting wavefunctions are initialized as in scalar
                       relativistic noncollinear case without spin-orbit.
                       By setting starting_spin_angle=.TRUE. this behaviour can
                       be changed and the initial wavefunctions are radial
                       functions multiplied by spin-angle functions.
                       When domag=.FALSE. the initial wavefunctions are always
                       radial functions multiplied by spin-angle functions
                       independently from this flag.
                       When lspinorb is .FALSE. this flag is not used.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       degauss

       Type:           REAL
       Default:        0.D0 Ry
       Description:    value of the gaussian spreading (Ry) for brillouin-zone
                       integration in metals.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       smearing

       Type:           CHARACTER
       Default:        'gaussian'
       Description:    '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
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       nspin

       Type:           INTEGER
       Default:        1
       Description:    nspin = 1 :  non-polarized calculation (default)

                       nspin = 2 :  spin-polarized calculation, LSDA
                                    (magnetization along z axis)

                       nspin = 4 :  spin-polarized calculation, noncollinear
                                    (magnetization in generic direction)
                                    DO NOT specify nspin in this case;
                                    specify "noncolin=.TRUE." instead
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       noncolin

       Type:           LOGICAL
       Default:        .false.
       Description:    if .true. the program will perform a noncollinear calculation.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       ecfixed

       Type:           REAL
       Default:        0.0
       See:            q2sigma
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       qcutz

       Type:           REAL
       Default:        0.0
       See:            q2sigma
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       q2sigma

       Type:           REAL
       Default:        0.1
       Description:    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)
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       input_dft

       Type:           CHARACTER
       Default:        read from pseudopotential files
       Description:    Exchange-correlation functional: eg 'PBE', 'BLYP' etc
                       See Modules/functionals.f90 for allowed values.
                       Overrides the value read from pseudopotential files.
                       Use with care and if you know what you are doing!
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       exx_fraction

       Type:           REAL
       Default:        it depends on the specified functional
       Description:    Fraction of EXX for hybrid functional calculations. In the case of
                       input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP'
                       the exx_fraction default value is 0.20.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       screening_parameter

       Type:           REAL
       Default:        0.106
       Description:    screening_parameter for HSE like hybrid functionals.
                       See J. Chem. Phys. 118, 8207 (2003)
                       and J. Chem. Phys. 124, 219906 (2006) for more informations.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       exxdiv_treatment

       Type:           CHARACTER
       Default:        gygi-baldereschi
       Description:    Specific for EXX. It selects the kind of approach to be used
                       for treating the Coulomb potential divergencies at small q vectors.

                       gygi-baldereschi : appropriate for cubic and quasi-cubic supercells
                       vcut_spherical : appropriate for cubic and quasi-cubic supercells
                       vcut_ws : appropriate for strongly anisotropic supercells, see also
                                 ecutvcut.
                       none : sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       x_gamma_extrapolation

       Type:           LOGICAL
       Default:        .true.
       Description:    Specific for EXX. If true, extrapolate the G=0 term of the
                       potential (see README in examples/EXX_example for more)
                       Set this to .false. for GAU-PBE.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       ecutvcut

       Type:           REAL
       Default:        0.0 Ry
       See:            exxdiv_treatment
       Description:    Reciprocal space cutoff for correcting
                       Coulomb potential divergencies at small q vectors.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variables:      nqx1, nqx2, nqx3

       Type:           INTEGER
       Description:    three-dimensional mesh for q (k1-k2) sampling of
                       the Fock operator (EXX). Can be smaller than
                       the number of k-points.

                       Currently this defaults to the size of the k-point mesh used.
                        In QE =< 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       lda_plus_u

       Type:           LOGICAL
       Default:        .FALSE.
       Status:         DFT+U (formerly known as LDA+U) currently works only for
                       a few selected elements. Modify flib/set_hubbard_l.f90 and
                       PW/src/tabd.f90 if you plan to use DFT+U with an element that
                       is not configured there.
       Description:    Specify lda_plus_u = .TRUE. to enable DFT+U calculations
                       See: Anisimov, Zaanen, and Andersen, PRB 44, 943 (1991);
                            Anisimov et al., PRB 48, 16929 (1993);
                            Liechtenstein, Anisimov, and Zaanen, PRB 52, R5467 (1994).
                       You must specify, for each species with a U term, the value of
                       U and (optionally) alpha, J of the Hubbard model (all in eV):
                       see lda_plus_u_kind, Hubbard_U, Hubbard_alpha, Hubbard_J
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       lda_plus_u_kind

       Type:           INTEGER
       Default:        0
       Description:    Specifies the type of DFT+U calculation:
                                         0   simplified version of Cococcioni and de Gironcoli,
                                             PRB 71, 035105 (2005), using Hubbard_U
                                         1   rotationally invariant scheme of Liechtenstein et al.,
                                             using Hubbard_U and Hubbard_J
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       Hubbard_U(i), i=1,ntyp

       Type:           REAL
       Default:        0.D0 for all species
       Description:    Hubbard_U(i): U parameter (eV) for species i, DFT+U calculation
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       Hubbard_J0(i), i=1,ntype

       Type:           REAL
       Default:        0.D0 for all species
       Description:    Hubbard_J0(i): J0 parameter (eV) for species i, DFT+U+J calculation,
                       see PRB 84, 115108 (2011) for details.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       Hubbard_alpha(i), i=1,ntyp

       Type:           REAL
       Default:        0.D0 for all species
       Description:    Hubbard_alpha(i) is the perturbation (on atom i, in eV)
                       used to compute U with the linear-response method of
                       Cococcioni and de Gironcoli, PRB 71, 35105 (2005)
                       (only for lda_plus_u_kind=0)
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       Hubbard_beta(i), i=1,ntyp

       Type:           REAL
       Default:        0.D0 for all species
       Description:    Hubbard_beta(i) is the perturbation (on atom i, in eV)
                       used to compute J0 with the linear-response method of
                       Cococcioni and de Gironcoli, PRB 71, 35105 (2005)
                       (only for lda_plus_u_kind=0). See also
                       PRB 84, 115108 (2011).
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       Hubbard_J(i,ityp)

       Default:        0.D0 for all species
       Description:    Hubbard_J(i,ityp): J parameters (eV) for species ityp,
                       used in DFT+U calculations (only for lda_plus_u_kind=1)
                       For p orbitals:  J = Hubbard_J(1,ityp);
                       For d orbitals:  J = Hubbard_J(1,ityp), B = Hubbard_J(2,ityp);
                       For f orbitals:  J = Hubbard_J(1,ityp), E2 = Hubbard_J(2,ityp),
                                        E3= Hubbard_J(3,ityp).
                       If B or E2 or E3 are not specified or set to 0 they will be
                       calculated from J using atomic ratios.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       starting_ns_eigenvalue(m,ispin,I)

       Type:           REAL
       Default:        -1.d0 that means NOT SET
       Description:    In the first iteration of an DFT+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.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       U_projection_type

       Type:           CHARACTER
       Default:        'atomic'
       Description:    Only active when lda_plus_U is .true., specifies the type
                       of projector on localized orbital to be used in the DFT+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

                       'norm-atomic':  Lowdin normalization of atomic wfc. Keep in mind:
                                       atomic wfc are not orthogonalized in this case.
                                       This is a "quick and dirty" trick to be used when
                                       atomic wfc from the pseudopotential are not
                                       normalized (and thus produce occupation whose
                                       value exceeds unity). If orthogonalized wfc are
                                       not needed always try 'atomic' first.

                       'file':         use the information from file "prefix".atwfc that must
                                       have been generated previously, for instance by pmw.x
                                       (see PP/src/poormanwannier.f90 for details).

                       'pseudo':       use the pseudopotential projectors. The charge density
                                       outside the atomic core radii is excluded.
                                       N.B.: for atoms with +U, a pseudopotential with the
                                       all-electron atomic wavefunctions is required (i.e.,
                                       as generated by ld1.x with lsave_wfc flag).

                       NB: forces and stress currently implemented only for the
                       'atomic' and 'pseudo' choice.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       edir

       Type:           INTEGER
       Description:    The direction of the electric field or dipole correction is
                       parallel to the bg(:,edir) reciprocal lattice vector, so the
                       potential is constant in planes defined by FFT grid points;
                       edir = 1, 2 or 3. Used only if tefield is .TRUE.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       emaxpos

       Type:           REAL
       Default:        0.5D0
       Description:    Position of the maximum of the saw-like potential along crystal
                       axis "edir", within the  unit cell (see below), 0 < emaxpos < 1
                       Used only if tefield is .TRUE.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       eopreg

       Type:           REAL
       Default:        0.1D0
       Description:    Zone in the unit cell where the saw-like potential decreases.
                       ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       eamp

       Type:           REAL
       Default:        0.001 a.u.
       Description:    Amplitude of the electric field, in ***Hartree*** a.u.;
                       1 a.u. = 51.4220632*10^10 V/m). Used only if tefield=.TRUE.
                       The saw-like potential increases with slope "eamp" in the
                       region from (emaxpos+eopreg-1) to (emaxpos), then decreases
                       to 0 until (emaxpos+eopreg), in units of the crystal
                       vector "edir". Important: the change of slope of this
                       potential must be located in the empty region, or else
                       unphysical forces will result.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       angle1(i), i=1,ntyp

       Type:           REAL
       Description:    The angle expressed in degrees between the initial
                       magnetization and the z-axis. For noncollinear calculations
                       only; index i runs over the atom types.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       angle2(i), i=1,ntyp

       Type:           REAL
       Description:    The angle expressed in degrees between the projection
                       of the initial magnetization on x-y plane and the x-axis.
                       For noncollinear calculations only.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       constrained_magnetization

       Type:           CHARACTER
       See:            lambda, fixed_magnetization
       Default:        'none'
       Description:    Used to perform constrained calculations in magnetic systems.
                       Currently available choices:

                       'none':
                                no constraint

                       'total':
                                total magnetization is constrained by
                                adding a penalty functional to the total energy:

                                LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i) )**2

                                where the sum over i runs over the three components of
                                the magnetization. Lambda is a real number (see below).
                                Noncolinear case only. Use "tot_magnetization" for LSDA

                       'atomic':
                                atomic magnetization are constrained to the defined
                                starting magnetization adding a penalty:

                                LAMBDA * SUM_{i,itype} ( magnetic_moment(i,itype) - mcons(i,itype) )**2

                                where i runs over the cartesian components (or just z
                                in the collinear case) and itype over the types (1-ntype).
                                mcons(:,:) array is defined from starting_magnetization,
                                (and angle1, angle2 in the non-collinear case). lambda is
                                a real number

                       'total direction':
                                 the angle theta of the total magnetization
                                 with the z axis (theta = fixed_magnetization(3))
                                 is constrained:

                                 LAMBDA * ( arccos(magnetization(3)/mag_tot) - theta )**2

                                 where mag_tot is the modulus of the total magnetization.

                       'atomic direction':
                                 not all the components of the atomic
                                 magnetic moment are constrained but only the cosine
                                 of angle1, and the penalty functional is:

                                 LAMBDA * SUM_{itype} ( mag_mom(3,itype)/mag_mom_tot - cos(angle1(ityp)) )**2

                       N.B.: symmetrization may prevent to reach the desired orientation
                             of the magnetization. Try not to start with very highly symmetric
                             configurations or use the nosym flag (only as a last remedy)
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       fixed_magnetization(i), i=1,3

       Type:           REAL
       See:            constrained_magnetization
       Default:        0.d0
       Description:    total magnetization vector (x,y,z components) to be kept
                       fixed when constrained_magnetization='total'
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       lambda

       Type:           REAL
       See:            constrained_magnetization
       Default:        1.d0
       Description:    parameter used for constrained_magnetization calculations
                       N.B.: if the scf calculation does not converge, try to reduce lambda
                             to obtain convergence, then restart the run with a larger lambda
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       report

       Type:           INTEGER
       Default:        1
       Description:    It is the number of iterations after which the program
                       write all the atomic magnetic moments.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       lspinorb

       Type:           LOGICAL
       Description:    if .TRUE. the noncollinear code can use a pseudopotential with
                       spin-orbit.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       assume_isolated

       Type:           CHARACTER
       Default:        'none'
       Description:    Used to perform calculation assuming the system to be
                       isolated (a molecule or a cluster 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. An estimate of the vacuum
                                level is also calculated so that eigenvalues can be
                                properly aligned. ONLY FOR CUBIC SYSTEMS (ibrav=1,2,3)
                                Theory:
                                G.Makov, and M.C.Payne,
                                "Periodic boundary conditions in ab initio
                                calculations" , Phys.Rev.B 51, 4014 (1995)

                       'martyna-tuckerman', 'm-t', 'mt' : Martyna-Tuckerman correction
                                to both total energy and scf potential. Adapted from:
                                G.J. Martyna, and M.E. Tuckerman,
                                "A reciprocal space based method for treating long
                                range interactions in ab-initio and force-field-based
                                calculation in clusters", J.Chem.Phys. 110, 2810 (1999)

                       'esm' :  Effective Screening Medium Method.
                                For polarized or charged slab calculation, embeds
                                the simulation cell within an effective semi-
                                infinite medium in the perpendicular direction
                                (along z). Embedding regions can be vacuum or
                                semi-infinite metal electrodes (use 'esm_bc' to
                                choose boundary conditions). If between two
                                electrodes, an optional electric field
                                ('esm_efield') may be applied. Method described in
                                M. Otani and O. Sugino, "First-principles
                                calculations of charged surfaces and interfaces:
                                A plane-wave nonrepeated slab approach," PRB 73,
                                115407 (2006).
                                NB: Requires cell with a_3 lattice vector along z,
                                normal to the xy plane, with the slab centered
                                around z=0. Also requires symmetry checking to be
                                disabled along z, either by setting 'nosym' = .TRUE.
                                or by very slight displacement (i.e., 5e-4 a.u.)
                                of the slab along z.
                                See 'esm_bc', 'esm_efield', 'esm_w', 'esm_nfit'.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       esm_bc

       Type:           CHARACTER
       See:            assume_isolated
       Default:        'pbc'
       Description:    If assume_isolated = 'esm', determines the boundary
                       conditions used for either side of the slab.

                       Currently available choices:

                       'pbc' (default): regular periodic calculation (no ESM).

                       'bc1' : Vacuum-slab-vacuum (open boundary conditions)

                       'bc2' : Metal-slab-metal (dual electrode configuration).
                               See also 'esm_efield'.

                       'bc3' : Vacuum-slab-metal
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       esm_w

       Type:           REAL
       See:            assume_isolated
       Default:        0.d0
       Description:    If assume_isolated = 'esm', determines the position offset
                       [in a.u.] of the start of the effective screening region,
                       measured relative to the cell edge. (ESM region begins at
                       z = +/- [L_z/2 + esm_w] ).
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       esm_efield

       Type:           REAL
       See:            assume_isolated, esm_bc
       Default:        0.d0
       Description:    If assume_isolated = 'esm' and esm_bc = 'bc2', gives the
                       magnitude of the electric field [Ry/a.u.] to be applied
                       between semi-infinite ESM electrodes.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       esm_nfit

       Type:           INTEGER
       See:            assume_isolated
       Default:        4
       Description:    If assume_isolated = 'esm', gives the number of z-grid points
                       for the polynomial fit along the cell edge.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       vdw_corr

       Type:           CHARACTER
       Default:        'none'
       Description:    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
                            (implemented in CP only). 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"
                            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"
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       london

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    OBSOLESCENT, same as vdw_corr='DFT-D'
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       london_s6

       Type:           REAL
       Default:        0.75
       Description:    global scaling parameter for DFT-D. Default is good for PBE.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       london_rcut

       Type:           REAL
       Default:        200
       Description:    cutoff radius (a.u.) for dispersion interactions
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       xdm

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    OBSOLESCENT, same as vdw_corr='xdm'
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       xdm_a1

       Type:           REAL
       Default:        0.6836
       Description:    Damping function parameter a1 (adimensional). This value should change
                       with the exchange-correlation functional. The default corresponds to
                       PW86PBE.
                       For other functionals, see:
                          http://gatsby.ucmerced.edu/wiki/XDM_damping_function_parameters
                          A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013)
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       xdm_a2

       Type:           REAL
       Default:        1.5045
       Description:    Damping function parameter a2 (angstrom). This value should change
                       with the exchange-correlation functional. The default corresponds to
                       PW86PBE.
                       For other functionals, see:
                          http://gatsby.ucmerced.edu/wiki/XDM_damping_function_parameters
                          A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013)
       +--------------------------------------------------------------------

    ===END OF NAMELIST======================================================

    ========================================================================
    NAMELIST: &ELECTRONS

       +--------------------------------------------------------------------
       Variable:       electron_maxstep

       Type:           INTEGER
       Default:        100
       Description:    maximum number of iterations in a scf step
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       scf_must_converge

       Type:           LOGICAL
       Default:        .TRUE.
       Description:    If .false. do not stop molecular dynamics or ionic relaxation
                       when electron_maxstep is reached. Use with care.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       conv_thr

       Type:           REAL
       Default:        1.D-6
       Description:    Convergence threshold for selfconsistency:
                          estimated energy error < conv_thr
                       (note that conv_thr is extensive, like the total energy).
                       For non-self-consistent calculations, conv_thr is used
                       to set the default value of the threshold (ethr) for
                       iterative diagonalizazion: see diago_thr_init
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       adaptive_thr

       Type:           LOGICAL
       Default:        .FALSE
       Description:    If .TRUE. this turns on the use of an adaptive conv_thr for
                       the inner scf loops when using EXX.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       conv_thr_init

       Type:           REAL
       Default:        1.D-3
       Description:    When adaptive_thr = .TRUE. this is the convergence threshold
                       used for the first scf cycle.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       conv_thr_multi

       Type:           REAL
       Default:        1.D-1
       Description:    When adaptive_thr = .TRUE. the convergence threshold for
                       each scf cycle is given by:
                       max( conv_thr, conv_thr_multi * dexx )
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       mixing_mode

       Type:           CHARACTER
       Default:        'plain'
       Description:    'plain' :    charge density Broyden mixing

                       '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)
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       mixing_beta

       Type:           REAL
       Default:        0.7D0
       Description:    mixing factor for self-consistency
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       mixing_ndim

       Type:           INTEGER
       Default:        8
       Description:    number of iterations used in mixing scheme.
                       If you are tight with memory, you may reduce it to 4 or so.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       mixing_fixed_ns

       Type:           INTEGER
       Default:        0
       Description:    For DFT+U : number of iterations with fixed ns ( ns is the
                         atomic density appearing in the Hubbard term ).
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       diagonalization

       Type:           CHARACTER
       Default:        'david'
       Description:    'david':  Davidson iterative diagonalization with overlap matrix
                                 (default). Fast, may in some rare cases fail.

                       'cg' :    conjugate-gradient-like band-by-band diagonalization
                                 Typically slower than 'david' but it uses less memory
                                 and is more robust (it seldom fails)

                       'cg-serial', 'david-serial': obsolete, use "-ndiag 1 instead"
                                 The subspace diagonalization in Davidson is performed
                                 by a fully distributed-memory parallel algorithm on
                                 4 or more processors, by default. The allocated memory
                                 scales down with the number of procs. Procs involved
                                 in diagonalization can be changed with command-line
                                 option "-ndiag N". On multicore CPUs it is often
                                 convenient to let just one core per CPU to work
                                 on linear algebra.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       ortho_para

       Type:           INTEGER
       Default:        0
       Status:         OBSOLETE: use command-line option " -ndiag XX" instead
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       diago_thr_init

       Type:           REAL
       Description:    Convergence threshold (ethr) for iterative diagonalization
                       (the check is on eigenvalue convergence).
                       For scf calculations: default is 1.D-2 if starting from a
                       superposition of atomic orbitals; 1.D-5 if starting from a
                       charge density. During self consistency the threshold
                       is automatically reduced (but never below 1.D-13) when
                       approaching convergence.
                       For non-scf calculations: default is (conv_thr/N elec)/10.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       diago_cg_maxiter

       Type:           INTEGER
       Description:    For conjugate gradient diagonalization:
                       max number of iterations
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       diago_david_ndim

       Type:           INTEGER
       Default:        4
       Description:    For Davidson diagonalization: dimension of workspace
                       (number of wavefunction packets, at least 2 needed).
                       A larger value may yield a somewhat faster algorithm
                       but uses more memory. The opposite holds for smaller values.
                       Try diago_david_ndim=2 if you are tight on memory or if
                       your job is large: the speed penalty is often negligible
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       diago_full_acc

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    If .TRUE. all the empty states are diagonalized at the same level
                       of accuracy of the occupied ones. Otherwise the empty states are
                       diagonalized using a larger threshold (this should not affect
                       total energy, forces, and other ground-state properties).
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       efield

       Type:           REAL
       Default:        0.D0
       Description:    Amplitude of the finite electric field (in Ry a.u.;
                       1 a.u. = 36.3609*10^10 V/m). Used only if lelfield=.TRUE.
                       and if k-points (K_POINTS card) are not automatic.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       efield_cart(i), i=1,3

       Type:           REAL
       Default:        (0.D0, 0.D0, 0.D0)
       Description:    Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in
                       cartesian axis. Used only if lelfield=.TRUE. and if
                       k-points (K_POINTS card) are automatic.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       startingpot

       Type:           CHARACTER
       Description:    'atomic': starting potential from atomic charge superposition
                                 ( default for scf, *relax, *md )

                       'file'  : start from existing "charge-density.xml" file in the
                                 directory specified by variables "prefix" and "outdir"
                                 For nscf and bands calculation this is the default
                                 and the only sensible possibility.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       startingwfc

       Type:           CHARACTER
       Default:        'atomic+random'
       Description:    'atomic': start from superposition of atomic orbitals
                                 If not enough atomic orbitals are available,
                                 fill with random numbers the remaining wfcs
                                 The scf typically starts better with this option,
                                 but in some high-symmetry cases one can "loose"
                                 valence states, ending up in the wrong ground state.

                       'atomic+random': as above, plus a superimposed "randomization"
                                 of atomic orbitals. Prevents the "loss" of states
                                 mentioned above.

                       'random': start from random wfcs. Slower start of scf but safe.
                                 It may also reduce memory usage in conjunction with
                                 diagonalization='cg'

                       'file':   start from an existing wavefunction file in the
                                 directory specified by variables "prefix" and "outdir"
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       tqr

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    If .true., use the real-space algorithm for augmentation
                       charges in ultrasoft pseudopotentials.
                       Must faster execution of ultrasoft-related calculations,
                       but numerically less accurate than the default algorithm.
                       Use with care and after testing!
       +--------------------------------------------------------------------

    ===END OF NAMELIST======================================================

    ========================================================================
    NAMELIST: &IONS

       INPUT THIS NAMELIST ONLY IF CALCULATION = 'RELAX', 'MD', 'VC-RELAX', 'VC-MD'

       +--------------------------------------------------------------------
       Variable:       ion_dynamics

       Type:           CHARACTER
       Description:    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)   use BFGS quasi-newton algorithm,
                                                  based on the trust radius procedure,
                                                  for structural relaxation
                           'damp' :               use damped (quick-min Verlet)
                                                  dynamics for structural relaxation
                                                  Can be used for constrained
                                                  optimisation: see CONSTRAINTS card

                       CASE ( calculation = 'md' )
                           'verlet' : (default)   use Verlet algorithm to integrate
                                                  Newton's equation. For constrained
                                                  dynamics, see CONSTRAINTS card
                           'langevin'             ion dynamics is over-damped Langevin
                           'langevin-smc'         over-damped Langevin with Smart Monte Carlo:
                                                  see R.J.Rossky, JCP, 69, 4628(1978)

                       CASE ( calculation = 'vc-relax' )
                           'bfgs' :   (default)   use BFGS quasi-newton algorithm;
                                                  cell_dynamics must be 'bfgs' too
                           'damp' :               use damped (Beeman) dynamics for
                                                  structural relaxation
                       CASE ( calculation = 'vc-md' )
                           'beeman' : (default)   use Beeman algorithm to integrate
                                                  Newton's equation
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       ion_positions

       Type:           CHARACTER
       Default:        'default'
       Description:    '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.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       phase_space

       Type:           CHARACTER
       Default:        'full'
       Description:    'full' :           the full phase-space is used for the ionic
                                          dynamics.

                       'coarse-grained' : a coarse-grained phase-space, defined by a set
                                          of constraints, is used for the ionic dynamics
                                          (used for calculation of free-energy barriers)
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       pot_extrapolation

       Type:           CHARACTER
       Default:        'atomic'
       Description:    Used to extrapolate the potential from preceding ionic steps.

                          'none'        :  no extrapolation

                          'atomic'      :  extrapolate the potential as if it was a sum of
                                           atomic-like orbitals

                          'first_order' :  extrapolate the potential with first-order
                                           formula

                          'second_order':  as above, with second order formula

                       Note: 'first_order' and 'second-order' extrapolation make sense
                       only for molecular dynamics calculations
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       wfc_extrapolation

       Type:           CHARACTER
       Default:        'none'
       Description:    Used to extrapolate the wavefunctions from preceding ionic steps.

                          'none'        :  no extrapolation

                          'first_order' :  extrapolate the wave-functions with first-order
                                           formula.

                          'second_order':  as above, with second order formula.

                       Note: 'first_order' and 'second-order' extrapolation make sense
                       only for molecular dynamics calculations
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       remove_rigid_rot

       Type:           LOGICAL
       Default:        .FALSE.
       Description:    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.
       +--------------------------------------------------------------------

       ///---
          KEYWORDS USED FOR MOLECULAR DYNAMICS

          +--------------------------------------------------------------------
          Variable:       ion_temperature

          Type:           CHARACTER
          Default:        'not_controlled'
          Description:    'rescaling'   control ionic temperature via velocity rescaling
                                        (first method) see parameters "tempw", "tolp", and
                                        "nraise" (for VC-MD only). This rescaling method
                                        is the only one currently implemented in VC-MD

                          'rescale-v'   control ionic temperature via velocity rescaling
                                        (second method) see parameters "tempw" and "nraise"

                          'rescale-T'   control ionic temperature via velocity rescaling
                                        (third method) see parameter "delta_t"

                          'reduce-T'    reduce ionic temperature every "nraise" steps
                                        by the (negative) value "delta_t"

                          'berendsen'   control ionic temperature using "soft" velocity
                                        rescaling - see parameters "tempw" and "nraise"

                          'andersen'    control ionic temperature using Andersen thermostat
                                        see parameters "tempw" and "nraise"

                          'initial'     initialize ion velocities to temperature "tempw"
                                        and leave uncontrolled further on

                          'not_controlled' (default) ionic temperature is not controlled
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       tempw

          Type:           REAL
          Default:        300.D0
          Description:    Starting temperature (Kelvin) in MD runs
                          target temperature for most thermostats.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       tolp

          Type:           REAL
          Default:        100.D0
          Description:    Tolerance for velocity rescaling. Velocities are rescaled if
                          the run-averaged and target temperature differ more than tolp.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       delta_t

          Type:           REAL
          Default:        1.D0
          Description:    if ion_temperature='rescale-T':
                                 at each step the instantaneous temperature is multiplied
                                 by delta_t; this is done rescaling all the velocities.

                          if ion_temperature='reduce-T':
                                 every 'nraise' steps the instantaneous temperature is
                                 reduced by -delta_T (i.e. delta_t < 0 is added to T)

                          The instantaneous temperature is calculated at the end of
                          every ionic move and BEFORE rescaling. This is the temperature
                          reported in the main output.

                          For delta_t < 0, the actual average rate of heating or cooling
                          should be roughly C*delta_t/(nraise*dt) (C=1 for an
                          ideal gas, C=0.5 for a harmonic solid, theorem of energy
                          equipartition between all quadratic degrees of freedom).
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       nraise

          Type:           INTEGER
          Default:        1
          Description:    if ion_temperature='reduce-T':
                                 every 'nraise' steps the instantaneous temperature is
                                 reduced by -delta_T (.e. delta_t is added to the temperature)

                          if ion_temperature='rescale-v':
                                 every 'nraise' steps the average temperature, computed from
                                 the last nraise steps, is rescaled to tempw

                          if ion_temperature='rescaling' and calculation='vc-md':
                                 every 'nraise' steps the instantaneous temperature
                                 is rescaled to tempw

                          if ion_temperature='berendsen':
                                 the "rise time" parameter is given in units of the time step:
                                 tau = nraise*dt, so dt/tau = 1/nraise

                          if ion_temperature='andersen':
                                 the "collision frequency" parameter is given as nu=1/tau
                                 defined above, so nu*dt = 1/nraise
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       refold_pos

          Type:           LOGICAL
          Default:        .FALSE.
          Description:    This keyword applies only in the case of molecular dynamics or
                          damped dynamics. If true the ions are refolded at each step into
                          the supercell.
          +--------------------------------------------------------------------

       \\\---

       ///---
          KEYWORDS USED ONLY IN BFGS CALCULATIONS

          +--------------------------------------------------------------------
          Variable:       upscale

          Type:           REAL
          Default:        100.D0
          Description:    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.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       bfgs_ndim

          Type:           INTEGER
          Default:        1
          Description:    Number of old forces and displacements vectors used in the
                          PULAY mixing of the residual vectors obtained on the basis
                          of the inverse hessian matrix given by the BFGS algorithm.
                          When bfgs_ndim = 1, the standard quasi-Newton BFGS method is
                          used.
                          (bfgs only)
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       trust_radius_max

          Type:           REAL
          Default:        0.8D0
          Description:    Maximum ionic displacement in the structural relaxation.
                          (bfgs only)
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       trust_radius_min

          Type:           REAL
          Default:        1.D-3
          Description:    Minimum ionic displacement in the structural relaxation
                          BFGS is reset when trust_radius < trust_radius_min.
                          (bfgs only)
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       trust_radius_ini

          Type:           REAL
          Default:        0.5D0
          Description:    Initial ionic displacement in the structural relaxation.
                          (bfgs only)
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       w_1

          Type:           REAL
          Default:        0.01D0
          See:            w_2
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       w_2

          Type:           REAL
          Default:        0.5D0
          Description:    Parameters used in line search based on the Wolfe conditions.
                          (bfgs only)
          +--------------------------------------------------------------------

       \\\---

    ===END OF NAMELIST======================================================

    ========================================================================
    NAMELIST: &CELL

       INPUT THIS NAMELIST ONLY IF CALCULATION = 'VC-RELAX', 'VC-MD'

       +--------------------------------------------------------------------
       Variable:       cell_dynamics

       Type:           CHARACTER
       Description:    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':    no dynamics
                         'sd':      steepest descent ( not implemented )
                         'damp-pr': damped (Beeman) dynamics of the Parrinello-Rahman
                                    extended lagrangian
                         'damp-w':  damped (Beeman) dynamics of the new Wentzcovitch
                                    extended lagrangian
                         'bfgs':    BFGS quasi-newton algorithm (default)
                                    ion_dynamics must be 'bfgs' too
                       CASE ( calculation = 'vc-md' )
                         'none':    no dynamics
                         'pr':      (Beeman) molecular dynamics of the Parrinello-Rahman
                                    extended lagrangian
                         'w':       (Beeman) molecular dynamics of the new Wentzcovitch
                                    extended lagrangian
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       press

       Type:           REAL
       Default:        0.D0
       Description:    Target pressure [KBar] in a variable-cell md or relaxation run.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       wmass

       Type:           REAL
       Default:        0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD;
                       0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD
       Description:    Fictitious cell mass [amu] for variable-cell simulations
                       (both 'vc-md' and 'vc-relax')
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       cell_factor

       Type:           REAL
       Default:        1.2D0
       Description:    Used in the construction of the pseudopotential tables.
                       It should exceed the maximum linear contraction of the
                       cell during a simulation.
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       press_conv_thr

       Type:           REAL
       Default:        0.5D0 Kbar
       Description:    Convergence threshold on the pressure for variable cell
                       relaxation ('vc-relax' : note that the other convergence
                       thresholds for ionic relaxation apply as well).
       +--------------------------------------------------------------------

       +--------------------------------------------------------------------
       Variable:       cell_dofree

       Type:           CHARACTER
       Default:        'all'
       Description:    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
                       volume  = the volume changes, keeping all angles fixed (i.e. only celldm(1) changes)
                       2Dxy    = only x and y components are allowed to change
                       2Dshape = as above, keeping the area in xy plane fixed

                       BEWARE: if axis are not orthogonal, some of these options do not
                        work (symmetry is broken). If you are not happy with them,
                        edit subroutine init_dofree in file Modules/cell_base.f90
       +--------------------------------------------------------------------

    ===END OF NAMELIST======================================================

    ========================================================================
    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:

          +--------------------------------------------------------------------
          Variable:       X

          Type:           CHARACTER
          Description:    label of the atom. Acceptable syntax:
                          chemical symbol X (1 or 2 characters, case-insensitive)
                          or "Xn", n=0,..., 9; "X_*", "X-*" (e.g. C1, As_h)
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       Mass_X

          Type:           REAL
          Description:    mass of the atomic species [amu: mass of C = 12]
                          Used only when performing Molecular Dynamics run
                          or structural optimization runs using Damped MD.
                          Not actually used in all other cases (but stored
                          in data files, so phonon calculations will use
                          these values unless other values are provided)
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       PseudoPot_X

          Type:           CHARACTER
          Description:    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
          +--------------------------------------------------------------------

    ===END OF CARD==========================================================

    ========================================================================
    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 !!!

       * ELSE IF  :

          /////////////////////////////////////////
          // 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)  }

          /////////////////////////////////////////

       ENDIF
       ________________________________________________________________________

       DESCRIPTION OF ITEMS:

          +--------------------------------------------------------------------
          Card's flags:   {  alat | bohr | angstrom | crystal   }

          Default:        alat (DEPRECATED)
          Description:    alat    : atomic positions are in cartesian coordinates, in
                                    units of the lattice parameter (either celldm(1)
                                    or A). If no option is specified, 'alat' is assumed;
                                    not specifying units is DEPRECATED and will no
                                    longer be allowed in the future

                          bohr    : atomic positions are in cartesian coordinate,
                                    in atomic units (i.e. Bohr radii)

                          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
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       X

          Type:           CHARACTER
          Description:    label of the atom as specified in ATOMIC_SPECIES
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variables:      x, y, z

          Type:           REAL
          Description:    atomic positions

                          NOTE: each atomic coordinate can also be specified as a simple algebraic expression.
                                To be interpreted correctly expression must NOT contain any blank
                                space and must NOT start with a "+" sign. The available expressions are:

                                  + (plus), - (minus), / (division), * (multiplication), ^ (power)

                               All numerical constants included are considered as double-precision numbers;
                               i.e. 1/2 is 0.5, not zero. Other functions, such as sin, sqrt or exp are
                               not available, although sqrt can be replaced with ^(1/2).

                              Example:
                                           C  1/3   1/2*3^(-1/2)   0

                              is equivalent to

                                      C  0.333333  0.288675  0.000000

                              Please note that this feature is NOT supported by XCrysDen (which will
                              display a wrong structure, or nothing at all).
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variables:      if_pos(1), if_pos(2), if_pos(3)

          Type:           INTEGER
          Default:        1
          Description:    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.
          +--------------------------------------------------------------------

    ===END OF CARD==========================================================

    ========================================================================
    CARD: K_POINTS {  tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c   }

       ________________________________________________________________________
       * IF tpiba  OR  crystal  OR  tpiba_b  OR  crystal_b OR tpiba_c OR crystal_c :

          /////////////////////////////////////////
          // Syntax:                             //
          /////////////////////////////////////////

             K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c
                nks
                xk_x(1)    xk_y(1)    xk_z(1)    wk(1)
                xk_x(2)    xk_y(2)    xk_z(2)    wk(2)
                . . .
                xk_x(nks)  xk_y(nks)  xk_z(nks)  wk(nks)

          /////////////////////////////////////////

       * ELSE IF automatic :

          /////////////////////////////////////////
          // Syntax:                             //
          /////////////////////////////////////////

             K_POINTS automatic
                nk1 nk2 nk3 sk1 sk2 sk3

          /////////////////////////////////////////

       * ELSE IF gamma :

          /////////////////////////////////////////
          // Syntax:                             //
          /////////////////////////////////////////

             K_POINTS gamma

          /////////////////////////////////////////

       ENDIF
       ________________________________________________________________________

       DESCRIPTION OF ITEMS:

          +--------------------------------------------------------------------
          Card's flags:   {  tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c   }

          Default:        tbipa
          Description:    tpiba    : read k-points in cartesian coordinates,
                                      in units of 2 pi/a (default)

                           automatic: automatically generated uniform grid of k-points, i.e,
                                      generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) 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 )
                                      BEWARE: only grids having the full symmetry of the crystal
                                      work with tetrahedra. Some grids with offset may not work.

                           crystal  : read k-points in crystal coordinates, i.e. in relative
                                      coordinates of the reciprocal lattice vectors

                           gamma    : use k = 0 (no need to list k-point specifications after card)
                                      In this case wavefunctions can be chosen as real,
                                      and specialized subroutines optimized for calculations
                                      at the gamma point are used (memory and cpu requirements
                                      are reduced by approximately one half).

                           tpiba_b  : Used for band-structure plots.
                                      k-points are in units of  2 pi/a.
                                      nks points specify nks-1 lines in reciprocal space.
                                      Every couple of points identifies the initial and
                                      final point of a line. pw.x generates N
                                      intermediate points of the line where N is the
                                      weight of the first point.

                           crystal_b: as tpiba_b, but k-points are in crystal coordinates.

                           tpiba_c  : Used for band-structure contour plots.
                                      k-points are in units of  2 pi/a. nks must be 3.
                                      3 k-points k_0, k_1, and k_2 specify a rectangle
                                      in reciprocal space of vertices k_0, k_1, k_2,
                                      k_1 + k_2 - k_0: k_0 + \alpha (k_1-k_0)+
                                      \beta (k_2-k_0) with 0<\alpha,\beta < 1.
                                      The code produces a uniform mesh n1 x n2
                                      k points in this rectangle. n1 and n2 are
                                      the weights of k_1 and k_2. The weight of k_0
                                      is not used.

                          crystal_c: as tpiba_c, but k-points are in crystal coordinates.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       nks

          Type:           INTEGER
          Description:    Number of supplied special k-points.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variables:      xk_x, xk_y, xk_z, wk

          Type:           REAL
          Description:    Special k-points (xk_x/y/z) in the irreducible Brillouin Zone
                          (IBZ) of the lattice (with all symmetries) and weights (wk)
                          See the literature for lists of special points and
                          the corresponding weights.

                          If the symmetry is lower than the full symmetry
                          of the lattice, additional points with appropriate
                          weights are generated. Notice that such procedure
                          assumes that ONLY k-points in the IBZ are provided in input

                          In a non-scf calculation, weights do not affect the results.
                          If you just need eigenvalues and eigenvectors (for instance,
                          for a band-structure plot), weights can be set to any value
                          (for instance all equal to 1).
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variables:      nk1, nk2, nk3

          Type:           INTEGER
          Description:    These parameters specify the k-point grid
                          (nk1 x nk2 x nk3) as in Monkhorst-Pack grids.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variables:      sk1, sk2, sk3

          Type:           INTEGER
          Description:    The grid offsets;  sk1, sk2, sk3 must be
                          0 ( no offset ) or 1 ( grid displaced by
                          half a grid step in the corresponding direction ).
          +--------------------------------------------------------------------

    ===END OF CARD==========================================================

    ========================================================================
    CARD: CELL_PARAMETERS {  alat | bohr | angstrom   }

       OPTIONAL CARD, NEEDED ONLY IF IBRAV = 0 IS SPECIFIED, IGNORED OTHERWISE !

       /////////////////////////////////////////
       // Syntax:                             //
       /////////////////////////////////////////

          CELL_PARAMETERS {  alat | 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 flags:   {  alat | bohr | angstrom   }

          Description:    'bohr'/'angstrom': lattice vectors in bohr radii / angstrom.
                             In this case the lattice parameter alat = sqrt(v1*v1).
                          'alat' / nothing specified: lattice vectors in units of the
                          lattice parameter (either celldm(1) or a). Not specifying
                          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
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variables:      v1, v2, v3

          Type:           REAL
          Description:    Crystal lattice vectors (in cartesian axis):
                              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
          +--------------------------------------------------------------------

    ===END OF CARD==========================================================

    ========================================================================
    CARD: CONSTRAINTS

       OPTIONAL CARD, USED FOR CONSTRAINED DYNAMICS OR CONSTRAINED OPTIMISATIONS
       (ONLY IF ION_DYNAMICS='DAMP' OR 'VERLET', VARIABLE-CELL EXCEPTED)

       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:

          +--------------------------------------------------------------------
          Variable:       nconstr

          Type:           INTEGER
          Description:    Number of constraints.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       constr_tol

          Type:           REAL
          Description:    Tolerance for keeping the constraints satisfied.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       constr_type

          Type:           CHARACTER
          Description:    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.
                                              G.Roma,J.P.Crocombette: J.Nucl.Mater.403,32(2010)
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variables:      constr(1), constr(2), constr(3), constr(4)

          Description:    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.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       constr_target

          Type:           REAL
          Description:    Target for the constrain ( angles are specified in degrees ).
                          This variable is optional.
          +--------------------------------------------------------------------

    ===END OF CARD==========================================================

    ========================================================================
    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:

          +--------------------------------------------------------------------
          Variable:       f_inp1

          Type:           REAL
          Description:    Occupations of individual states (MAX 10 PER ROW).
                          For spin-polarized calculations, these are majority spin states.
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variable:       f_inp2

          Type:           REAL
          Description:    Occupations of minority spin states (MAX 10 PER ROW)
                          To be specified only for spin-polarized calculations.
          +--------------------------------------------------------------------

    ===END OF CARD==========================================================

    ========================================================================
    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:

          +--------------------------------------------------------------------
          Variable:       X

          Type:           CHARACTER
          Description:    label of the atom as specified in ATOMIC_SPECIES
          +--------------------------------------------------------------------

          +--------------------------------------------------------------------
          Variables:      fx, fy, fz

          Type:           REAL
          Description:    external force on atom X (cartesian components, Ry/a.u. units)
          +--------------------------------------------------------------------

    ===END OF CARD==========================================================