[Pw_forum] how to investigate the electric field effect by pwscf

[Andrea Dal Corso]

>From the INPUT_LD1 file:

tefield        LOGICAL ( default = .FALSE. )
               If .TRUE. a sawlike potential is added to the
               bare ionic potential.


iedir           INTEGER
               1, 2 or 3. Used only if tefield is .TRUE.. The direction
of the
               electric field is parallel to the bg(:,edir) reciprocal
               lattice vector ( So the potential is constant in planes
               defined by the mesh points )
               
emaxpos        REAL ( default = 0.5D0 ) 
               Position of the maximum of the sawlike potential within
the
               unit cell ( 0 < emaxpos < 1 )
        
eopreg         REAL( default = 0.1D0 )
               Part of the unit cell where the sawlike potential
decreases.
               ( 0 < eopreg < 1 )
 
eamp           REAL ( default = 0.001 a.u. )
               Amplitude of the electric field (in a.u.) 
               ( 1 a.u. = 51.44 10^10 V/m )


>From the INPUT_PH file:

c epsil       if .true. in a q=0 calculation for a non metal the     
.false.
c             macroscopic dielectric constant of the system is 
c             computed.
c 


Best Regards,

Andrea 




On Mon, 2004-11-29 at 11:30, xywu wrote:
> For the encode is unshown, i send it again.
> 
> Dear all PWscf users,
> 
>  I want to investigate the electric field effect by  pwscf . How to use
> pwscf by density-functional perturbation theory or self-consistent finite
> electric field. I did not find those from the manual.
> 
>  Thank you in advance!
> 
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-- 
Andrea Dal Corso                     Tel.:   0039-040-3787428
SISSA, Via Beirut 2/4                Fax :   0039-040-3787528
34014 Trieste (Italy)                e-mail: dalcorso at sissa.it