quantum-espresso/examples/example30

WARNING: For speeding up the execution time for testing purposes,
the plane waves cut-off has been reduced to 20 Ryd (from 23 Ryd),
the charge cut-off has been reduced to 160 Ryd (from 200 Ryd)
and the CP-MD damped dynamics uses a step of 10 a.u. (from 5 a.u.)
and 20 steps (from 400 steps)
USE the original parameters for obtaining converged results.

This example shows how to perform calculations with cp.x  for a system 
under the presence of  an homogeneous static finite electric field.
The coupling of the system with the electric field is described through
the Modern Theory of the Polarization.
We illustrate here the same example (bulk MgO) appearing in the paper:
P.Umari and A.Pasquarello,
Physical Review Letters, 89, p.157602 (2002).

The concerned input parameters are:

in namelist &CONTROL:

tefield        LOGICAL ( default = .FALSE.)
               If .TRUE. perform calculations with a finite electric field
               which is described through the modern theory of the polarization


in namelist &ELECTRONS:

                                                                                   
epol           INTEGER ( default = 3 )
               direction of the finite electric field (only if tefield == .TRUE.)
               In the case of a PARALLEL calculation ONLY the case epol==3
               is implemented
                                                                                                                             
efield         REAL ( default = 0.d0 )
               intensity in a.u. of the finite electric field
               (only if tefield == .TRUE.)

NOTE: the implementation has been tested ONLY for orthorhombic cells.

****************

The first two calculations use fast conjugate-gradient minimization for
calculating the system's properties keeping the position of the atoms
fixed in the experimental equilibrium positions, 
in the presence of an electric field E  of 0. a.u. and 0.001 a.u. 
along the 3rd direction.
The third calculation uses damped Car-Parrinello molecular dynamic
for relaxing the atomic structure under the presence of a 0.001 a.u.
electric field. This allows the calculation of the static dielectric
constant.


Calculation of high-frequency dielectric constant:

For the converged wavefunctions the output file reports the electric
dipole D. We obtain:
For E = 0.001 a.u. , we have D=15.4128 a.u.
For E = 0.    a.u. , we have D=14.8516 a.u.
The high-frequency dielectric constant eps_inf is given by
eps_inf = 4*pi*(D[E=0.001 a.u.]-D[E=0. a.u.])/(0.001 a.u. * Omega) + 1
        = 2.75
where Omega is the volume of the cell in a.u.
(cfr. PU&AP with other pseudos: 2.79, exp. 2.96)

Calculation of Born-effective charges:

The effective charges can be found as finite difference of atomic forces F,
with respect to the electric field:
For Mg: F[E=0.001 a.u.] = 0.197318*10**-2 a.u.
        F[E=0. a.u. ]   = 0.93162*10**-5 a.u.
For O:  F[E=0.001 a.u.] = -0.203209*10**-2 a.u.
        F[E=0. a.u. ]   = -0.7028*10**-4 a.u.
the effective charge Z* are found through:
   Z*=  (F[E=0.001 a.u.]-F[E=0. a.u. ] )/(0.001 a.u.)
we find:
       Mg:  1.96
       O:  -1.96
(cfr. PU&AP with other pseudos: 1.96, exp.1.96)
Note: the atomic forces are not strictly null at no electric field,
      because of the  (very-)small error caused by the introduction of a
      discretized mesh for describing wavefunctions in the cell.

Calculation of the static dielectric constant:

The third calculation relaxes the atomic coordinates under the presence
of an electric field of 0.001 a.u. .The wavefunctions are taken from
the previous calculation. It is a Car-Parrinello simulation, where
only the electronic degrees of freedom are damped.
At the beginning of the relaxation, the electronic  D1_el, and ionic D1_ion
dipoles read:
D1_el=15.4128 a.u. and D1_ion=1.0608 a.u.
At the end of the relaxation, the electronic  D2_el, and ionic D2_ion,
dipoles read:
D2_el=-12.0495 a.u. and D2_ion=-1.141061 a.u.
NOTE: the electronic dipole is defined modulo a factor (2*L=31.824i a.u.,
during the MD simulation the term "ln det S" changes the Riemann
plane, this must be taken into account when addressing the
electronic dipole. Therefore, it reads:
D2_el=19.7745 a.u. and D2_ion=-1.141061 a.u.

The difference d_Eps  between static and high-frequency dielectric constant,
is given by:

d_Eps=4*pi*(D2_el+D2_ion-D1_el-d1_ion)/(0.001 a.u. * Omega)
     = 6.74

(cfr. PU&AP with other pseudos 5.15, exp. 6.67 )
The difference with respect to PU&AP is due to the better
estimation of the optical phonon frequency at Gamma.